MiMeDB: Showing metabocard for tetrahydropteroyltri-L-glutamate (MMDBc0031150)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:37:21 UTC

Update Date

2022-08-31 17:58:55 UTC

Metabolite ID

MMDBc0031150

Metabolite Identification

Common Name

tetrahydropteroyltri-L-glutamate

Description

Tetrahydropteroyltri-L-glutamate is an intermediate in the synthesis of methionine. It is a substrate for the enzyme 5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase which catalyzes the reaction 5-methyltetrahydropteroyltri-L-glutamate + L-homocysteine = tetrahydropteroyltri-L-glutamate + L-methionine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303052016412D          

 50 52  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9999.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1890 9999.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6179 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3323 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.333110000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048710000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.762410000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.476010000.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.191710000.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.905310000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.621010000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.336710000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.050310000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10007.479610000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.195310000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.908910000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.622610000.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.9089 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.766010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.479610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.050310002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.336710001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1917 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9053 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4760 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7624 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.333110002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3373 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.475710000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.761310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.046710000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0467 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7612 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4757 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 42 44  1  0  0  0  0
 43 42  2  0  0  0  0
 43  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 10 48  1  0  0  0  0
 45 11  1  0  0  0  0
M  END

HMDB0012290
     RDKit          3D
Tetrahydropteroyltri-L-glutamic acid
 87 89  0  0  0  0  0  0  0  0999 V2000
   10.2764    4.9363   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    4.4174   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    5.1324   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    4.6735    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    5.3195    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    3.4444    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7344    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    3.2037    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    1.4524    1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.2863    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    1.5680    2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.4969    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7007    1.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.2193    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.3431    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -2.2495    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0470   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.0448   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -4.2263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -2.7646   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.8680   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -3.9721   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.7942   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.0711   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.9480   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.3616   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.6921   -2.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0643   -1.6003   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2637   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3305   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.4089    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.9321    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.9718    1.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7709    2.0292    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    3.3979    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    4.4633    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    4.2102    3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    5.8127    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    1.1922    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.2984    1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    1.2748    3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -3.8869   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -4.3824   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -4.4013   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -3.7748   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.8372   -4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -4.7955   -4.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.9139    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.0124    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.8958    2.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    5.2058   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429    5.0341   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.6127   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    0.7121    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.2116    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.9695    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.5220    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.5133    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.6203    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.5311    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.4965    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -3.1310   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.7870   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -4.8187   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -4.8720   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -4.0921   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.5665   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.9107   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.6237   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.0661   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.4395   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -1.8727   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    0.0777   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991    0.5060   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668    1.8230   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.0394    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.8834    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    1.8935    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    3.5802    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    3.5074    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    6.0315    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963    0.7218    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -5.3739   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -5.1663   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7154    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.8914    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    3.4909    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  2  0
 39 41  1  0
 27 42  1  0
 42 43  2  0
 42 44  1  0
 21 45  1  0
 45 46  2  0
 45 47  1  0
 17 48  1  0
 48 49  2  0
 11 50  1  0
  8  2  1  0
 49 14  1  0
 50  6  1  0
  1 51  1  0
  1 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 32 75  1  0
 33 76  1  1
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 41 82  1  0
 44 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
M  END


  Mrv1652303052016412D          

 50 52  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9999.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1890 9999.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6179 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3323 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10001.7624 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.333110002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3373 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.475710000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.761310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.046710000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0467 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7612 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4757 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  6  0  0  0
 24 25  1  0  0  0  0
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 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 42 44  1  0  0  0  0
 43 42  2  0  0  0  0
 43  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 10 48  1  0  0  0  0
 45 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031150

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
RXWVHRYZTWZATH-XSLAGTTESA-N

> <FORMULA>
C29H37N9O12

> <MOLECULAR_WEIGHT>
703.6572

> <EXACT_MASS>
703.256167693

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10149905438148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-4.291320306633012

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.53282364234547

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5855670864294065

> <JCHEM_PKA_STRONGEST_BASIC>
3.118092401044625

> <JCHEM_POLAR_SURFACE_AREA>
340.06999999999994

> <JCHEM_REFRACTIVITY>
177.56220000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012290
     RDKit          3D
Tetrahydropteroyltri-L-glutamic acid
 87 89  0  0  0  0  0  0  0  0999 V2000
   10.2764    4.9363   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    4.4174   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    5.1324   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    4.6735    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    5.3195    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    3.4444    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7344    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    3.2037    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    1.4524    1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.2863    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    1.5680    2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.4969    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7007    1.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.2193    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.3431    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -2.2495    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0470   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.0448   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -4.2263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -2.7646   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.8680   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -3.9721   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.7942   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.0711   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.9480   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.3616   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.6921   -2.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0643   -1.6003   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2637   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3305   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.4089    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.9321    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.9718    1.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7709    2.0292    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    3.3979    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    4.4633    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    4.2102    3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    5.8127    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    1.1922    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.2984    1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    1.2748    3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -3.8869   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -4.3824   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -4.4013   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -3.7748   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.8372   -4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -4.7955   -4.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.9139    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.0124    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.8958    2.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    5.2058   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429    5.0341   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.6127   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    0.7121    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.2116    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.9695    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.5220    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.5133    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.6203    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.5311    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.4965    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -3.1310   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.7870   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -4.8187   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -4.8720   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -4.0921   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.5665   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.9107   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.6237   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.0661   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.4395   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -1.8727   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    0.0777   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991    0.5060   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668    1.8230   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.0394    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.8834    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    1.8935    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    3.5802    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    3.5074    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    6.0315    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963    0.7218    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -5.3739   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -5.1663   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7154    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.8914    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    3.4909    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 13 14  1  0
 14 15  2  0
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 17 48  1  0
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 49 14  1  0
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 48 85  1  0
 49 86  1  0
 50 87  1  0
M  END

HEADER    PROTEIN                                 05-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAR-20         0                                  
HETATM    1  O   UNK     0    8651.2938667.452   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8651.2938665.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8652.6238665.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8652.6238663.585   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8653.9538662.809   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8655.2868663.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8655.2868665.136   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8653.9538665.912   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8656.6208665.904   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8657.9548665.136   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8663.2888668.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8664.6228667.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8665.9558668.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.2888667.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6248668.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9568667.444   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8671.2898668.214   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8672.6258667.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.9578668.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8675.2938667.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8676.6298668.214   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8677.9618667.444   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8679.2978668.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8680.6298667.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8681.9658668.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8683.2978667.444   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8684.6298668.214   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8683.2978665.904   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8679.2978669.754   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8680.6298670.524   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8677.9618670.524   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8676.6298669.754   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8672.6258665.904   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    8673.9578665.136   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8671.2898665.136   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8669.9568665.904   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8665.9558669.754   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8667.2888670.524   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8664.6228670.524   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8663.2888669.754   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0    8651.2938662.809   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8649.9638663.585   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8649.9638665.136   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0    8648.6308662.813   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0    8661.9558667.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8660.6218668.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8659.2878667.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8659.2878665.905   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8660.6218665.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8661.9558665.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   43    3                                                  
CONECT    3    2    4    8                                                  
CONECT    4   41    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   48                                                       
CONECT   11   12   40   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   16                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   11                                                            
CONECT   41    4   42                                                       
CONECT   42   44   43   41                                                  
CONECT   43   42    2                                                       
CONECT   44   42                                                            
CONECT   45   46   50   11                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   10                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

COMPND    HMDB0012290
HETATM    1  N1  UNL     1      10.276   4.936  -1.551  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.423   4.417  -0.541  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.358   5.132  -0.126  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.531   4.673   0.824  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.527   5.319   1.233  1.00  0.00           O  
HETATM    6  C3  UNL     1       7.751   3.444   1.409  1.00  0.00           C  
HETATM    7  C4  UNL     1       8.854   2.734   0.961  1.00  0.00           C  
HETATM    8  N3  UNL     1       9.677   3.204   0.006  1.00  0.00           N  
HETATM    9  N4  UNL     1       9.100   1.452   1.562  1.00  0.00           N  
HETATM   10  C5  UNL     1       8.635   1.286   2.919  1.00  0.00           C  
HETATM   11  C6  UNL     1       7.151   1.568   2.901  1.00  0.00           C  
HETATM   12  C7  UNL     1       6.515   0.497   2.031  1.00  0.00           C  
HETATM   13  N5  UNL     1       5.078   0.701   1.951  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.261  -0.219   1.250  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.833  -1.343   0.694  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.023  -2.250   0.016  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.654  -2.047  -0.114  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.876  -3.045  -0.804  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.340  -4.226  -0.788  1.00  0.00           O  
HETATM   20  N6  UNL     1       0.643  -2.765  -1.483  1.00  0.00           N  
HETATM   21  C13 UNL     1      -0.034  -3.868  -2.127  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.486  -3.972  -1.845  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.317  -2.794  -2.299  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.709  -3.071  -1.913  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.970  -3.948  -1.051  1.00  0.00           O  
HETATM   26  N7  UNL     1      -4.775  -2.362  -2.508  1.00  0.00           N  
HETATM   27  C17 UNL     1      -6.135  -2.692  -2.067  1.00  0.00           C  
HETATM   28  C18 UNL     1      -7.064  -1.600  -2.389  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.765  -0.264  -1.793  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.773  -0.330  -0.319  1.00  0.00           C  
HETATM   31  O4  UNL     1      -6.882  -1.409   0.275  1.00  0.00           O  
HETATM   32  N8  UNL     1      -6.649   0.932   0.377  1.00  0.00           N  
HETATM   33  C21 UNL     1      -6.635   0.972   1.836  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.771   2.029   2.418  1.00  0.00           C  
HETATM   35  C23 UNL     1      -6.210   3.398   2.024  1.00  0.00           C  
HETATM   36  C24 UNL     1      -5.337   4.463   2.612  1.00  0.00           C  
HETATM   37  O5  UNL     1      -4.362   4.210   3.350  1.00  0.00           O  
HETATM   38  O6  UNL     1      -5.607   5.813   2.336  1.00  0.00           O  
HETATM   39  C25 UNL     1      -8.087   1.192   2.217  1.00  0.00           C  
HETATM   40  O7  UNL     1      -9.007   1.298   1.379  1.00  0.00           O  
HETATM   41  O8  UNL     1      -8.376   1.275   3.558  1.00  0.00           O  
HETATM   42  C26 UNL     1      -6.588  -3.887  -2.897  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.834  -4.382  -3.748  1.00  0.00           O  
HETATM   44  O10 UNL     1      -7.839  -4.401  -2.685  1.00  0.00           O  
HETATM   45  C27 UNL     1       0.164  -3.775  -3.631  1.00  0.00           C  
HETATM   46  O11 UNL     1       0.816  -2.837  -4.126  1.00  0.00           O  
HETATM   47  O12 UNL     1      -0.429  -4.796  -4.369  1.00  0.00           O  
HETATM   48  C28 UNL     1       2.118  -0.914   0.453  1.00  0.00           C  
HETATM   49  C29 UNL     1       2.913   0.012   1.141  1.00  0.00           C  
HETATM   50  N9  UNL     1       6.926   2.896   2.404  1.00  0.00           N  
HETATM   51  H1  UNL     1      11.231   5.206  -1.261  1.00  0.00           H  
HETATM   52  H2  UNL     1       9.943   5.034  -2.522  1.00  0.00           H  
HETATM   53  H3  UNL     1      10.506   2.613  -0.297  1.00  0.00           H  
HETATM   54  H4  UNL     1       9.583   0.712   1.029  1.00  0.00           H  
HETATM   55  H5  UNL     1       8.746   0.212   3.246  1.00  0.00           H  
HETATM   56  H6  UNL     1       9.166   1.969   3.614  1.00  0.00           H  
HETATM   57  H7  UNL     1       6.739   1.522   3.944  1.00  0.00           H  
HETATM   58  H8  UNL     1       6.759  -0.513   2.373  1.00  0.00           H  
HETATM   59  H9  UNL     1       6.975   0.620   1.006  1.00  0.00           H  
HETATM   60  H10 UNL     1       4.657   1.531   2.414  1.00  0.00           H  
HETATM   61  H11 UNL     1       5.912  -1.497   0.798  1.00  0.00           H  
HETATM   62  H12 UNL     1       4.491  -3.131  -0.412  1.00  0.00           H  
HETATM   63  H13 UNL     1       0.300  -1.787  -1.475  1.00  0.00           H  
HETATM   64  H14 UNL     1       0.465  -4.819  -1.862  1.00  0.00           H  
HETATM   65  H15 UNL     1      -1.885  -4.872  -2.356  1.00  0.00           H  
HETATM   66  H16 UNL     1      -1.653  -4.092  -0.751  1.00  0.00           H  
HETATM   67  H17 UNL     1      -2.213  -2.566  -3.377  1.00  0.00           H  
HETATM   68  H18 UNL     1      -1.896  -1.911  -1.748  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.692  -1.624  -3.236  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.067  -3.066  -1.049  1.00  0.00           H  
HETATM   71  H21 UNL     1      -7.092  -1.440  -3.508  1.00  0.00           H  
HETATM   72  H22 UNL     1      -8.140  -1.873  -2.165  1.00  0.00           H  
HETATM   73  H23 UNL     1      -5.780   0.078  -2.191  1.00  0.00           H  
HETATM   74  H24 UNL     1      -7.499   0.506  -2.137  1.00  0.00           H  
HETATM   75  H25 UNL     1      -6.567   1.823  -0.126  1.00  0.00           H  
HETATM   76  H26 UNL     1      -6.336  -0.039   2.181  1.00  0.00           H  
HETATM   77  H27 UNL     1      -4.702   1.883   2.112  1.00  0.00           H  
HETATM   78  H28 UNL     1      -5.760   1.894   3.516  1.00  0.00           H  
HETATM   79  H29 UNL     1      -7.229   3.580   2.447  1.00  0.00           H  
HETATM   80  H30 UNL     1      -6.272   3.507   0.935  1.00  0.00           H  
HETATM   81  H31 UNL     1      -6.091   6.031   1.476  1.00  0.00           H  
HETATM   82  H32 UNL     1      -9.196   0.722   3.858  1.00  0.00           H  
HETATM   83  H33 UNL     1      -8.072  -5.374  -2.541  1.00  0.00           H  
HETATM   84  H34 UNL     1       0.162  -5.166  -5.133  1.00  0.00           H  
HETATM   85  H35 UNL     1       1.066  -0.715   0.380  1.00  0.00           H  
HETATM   86  H36 UNL     1       2.497   0.891   1.587  1.00  0.00           H  
HETATM   87  H37 UNL     1       6.143   3.491   2.762  1.00  0.00           H  
CONECT    1    2   51   52
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   50
CONECT    7    8    9
CONECT    8   53
CONECT    9   10   54
CONECT   10   11   55   56
CONECT   11   12   50   57
CONECT   12   13   58   59
CONECT   13   14   60
CONECT   14   15   15   49
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   48
CONECT   18   19   19   20
CONECT   20   21   63
CONECT   21   22   45   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   25   26
CONECT   26   27   69
CONECT   27   28   42   70
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31   31   32
CONECT   32   33   75
CONECT   33   34   39   76
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   37   37   38
CONECT   38   81
CONECT   39   40   40   41
CONECT   41   82
CONECT   42   43   43   44
CONECT   44   83
CONECT   45   46   46   47
CONECT   47   84
CONECT   48   49   49   85
CONECT   49   86
CONECT   50   87
END

HMDB0012290
     RDKit          3D
Tetrahydropteroyltri-L-glutamic acid
 87 89  0  0  0  0  0  0  0  0999 V2000
   10.2764    4.9363   -1.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4231    4.4174   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576    5.1324   -0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    4.6735    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    5.3195    1.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    3.4444    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7344    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    3.2037    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    1.4524    1.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.2863    2.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    1.5680    2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5154    0.4969    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7007    1.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -0.2193    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.3431    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -2.2495    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.0470   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.0448   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -4.2263   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -2.7646   -1.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -3.8680   -2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4863   -3.9721   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -2.7942   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -3.0711   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -3.9480   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.3616   -2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.6921   -2.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0643   -1.6003   -2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.2637   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3305   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821   -1.4089    0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    0.9321    0.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6354    0.9718    1.8357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7709    2.0292    2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    3.3979    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    4.4633    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    4.2102    3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    5.8127    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0874    1.1922    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.2984    1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3756    1.2748    3.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -3.8869   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -4.3824   -3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8393   -4.4013   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -3.7748   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.8372   -4.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -4.7955   -4.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.9139    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    0.0124    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.8958    2.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2313    5.2058   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9429    5.0341   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.6127   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5834    0.7121    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.2116    3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.9695    3.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.5220    3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.5133    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.6203    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.5311    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -1.4965    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -3.1310   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.7870   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -4.8187   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -4.8720   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -4.0921   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -2.5665   -3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -1.9107   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -1.6237   -3.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -3.0661   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.4395   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -1.8727   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    0.0777   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4991    0.5060   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668    1.8230   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.0394    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.8834    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604    1.8935    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2288    3.5802    2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    3.5074    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    6.0315    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1963    0.7218    3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0721   -5.3739   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -5.1663   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7154    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.8914    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431    3.4909    2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  2  0
 39 41  1  0
 27 42  1  0
 42 43  2  0
 42 44  1  0
 21 45  1  0
 45 46  2  0
 45 47  1  0
 17 48  1  0
 48 49  2  0
 11 50  1  0
  8  2  1  0
 49 14  1  0
 50  6  1  0
  1 51  1  0
  1 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  0
 15 61  1  0
 16 62  1  0
 20 63  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 32 75  1  0
 33 76  1  1
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 41 82  1  0
 44 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
M  END

Synonyms

Value	Source
Tetrahydropteroyltri-L-glutamate	ChEBI
(6S)-H4PteGlu3	Kegg
Tetrahydropteroyltri-L-glutamic acid	Generator
Tetrahydropteroyltri-gamma-glutamic acid	HMDB
Tetrahydropteroyltri-γ-glutamic acid	HMDB
Tetrahydropteroyl tri-L-glutamate	HMDB
Tetrahydropteroyl tri-L-glutamic acid	HMDB

Molecular Formula

C₂₉H₃₇N₉O₁₂

Average Mass

703.6572

Monoisotopic Mass

703.256167693

IUPAC Name

(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2)N1

InChI Identifier

InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

InChI Key

RXWVHRYZTWZATH-XSLAGTTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids and derivatives

Alternative Parents

Substituents

Tetrahydrofolic acid or derivatives
Alpha-oligopeptide
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
Tetracarboxylic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Aminobenzamide
Alpha-amino acid or derivatives
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Benzoyl
Aniline or substituted anilines
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
N-acyl-amine
Pyrimidine
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Benzenoid
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Azacycle
Secondary amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydropteroyltri-L-glutamate (CHEBI:17420 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	340.07 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	177.56 m³·mol⁻¹	ChemAxon
Polarizability	69.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0330229000-26f7358d09d8be8dd6bc	2017-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053i-0430109000-eac2681831f71dca6e8b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0950105000-4fcd371853d69be99f61	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0930101000-93bebce6dc25dfe950c3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kal-0000009200-1222553f516303fcc67b	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01po-0110119000-86fae98cd0220bb8d84f	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054p-6941212000-00e3dffa2369077ff1f0	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f72-0190125500-66fcaf7dd19aada1c2a5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-055e-0890461000-4f80e46b7c8bdfa76947	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-1960030000-fb370cb9f66800f069e9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0001009700-73c689fed96633d0e3c4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-0921105100-6c0b5caba5aa9d72304b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1910000000-3587158aa91827b1a1f2	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	759.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	564.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	166.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	385.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	319.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	214.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	567.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1260.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	380.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	168.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	588.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	183.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	82.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	637.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	638.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	78.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	357.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	946.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	705.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1997.29
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_2	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O	standard non polar	2025-10-24	2574.97
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_3	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O	standard non polar	2025-10-24	1968.4
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_4	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard non polar	2025-10-24	1750.86
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_5	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard non polar	2025-10-24	779.615
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_6	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)NC2=C1[NH]C(N)=NC2=O	standard non polar	2025-10-24	2677.18
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_7	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	949.915
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_8	C[Si](C)(C)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1014.78
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_9	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1063.93
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_10	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard non polar	2025-10-24	25.1049
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_11	C[Si](C)(C)N1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	703.288
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_12	C[Si](C)(C)N1C(N)=NC(=O)C2=C1NC[C@H](CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)N2	standard non polar	2025-10-24	2349.68
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_13	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-24	2213.02
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_14	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-24	1375.38
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_15	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2302.63
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_16	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard non polar	2025-10-24	2102.27
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_17	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	3271.49
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_18	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C)C(=O)O	standard non polar	2025-10-24	1938.59
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_19	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-24	768.141
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_20	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	792.02
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_21	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1957.28
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_22	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	2098.82
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_23	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	2352.05
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_24	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-24	2064.1
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_25	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1774.53
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_26	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard non polar	2025-10-24	429.468
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_27	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	1942.16
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_28	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	2930.39
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_29	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)C(=O)O	standard non polar	2025-10-24	2433.7
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_30	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O)C(=O)O	standard non polar	2025-10-24	1276.24
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_31	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O	standard non polar	2025-10-24	1322.69
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_32	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)C(=O)O	standard non polar	2025-10-24	2656.14
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_33	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)C(=O)O	standard non polar	2025-10-24	2112.94
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_34	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1222.8
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_35	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N2)[NH]1	standard non polar	2025-10-24	2283.1
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_36	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O	standard non polar	2025-10-24	1754.42
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_37	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	2173.62
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_38	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C	standard non polar	2025-10-24	2727.09
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_39	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O	standard non polar	2025-10-24	1259.9
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_40	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O	standard non polar	2025-10-24	1554.71
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_41	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O	standard non polar	2025-10-24	3073.76
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_42	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O	standard non polar	2025-10-24	2952.02
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_43	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N2)[NH]1	standard non polar	2025-10-24	899.368
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_44	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard non polar	2025-10-24	2913.34
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_45	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard non polar	2025-10-24	2090.68
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_46	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C	standard non polar	2025-10-24	1296.22
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_47	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2149.21
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_48	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard non polar	2025-10-24	336.181
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_49	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1930.54
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_50	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1810.48
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_51	C[Si](C)(C)N(C1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1)[Si](C)(C)C	standard non polar	2025-10-24	2531.69
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_52	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)N1[Si](C)(C)C	standard non polar	2025-10-24	3129.89
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_53	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C[C@H](CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)N2	standard non polar	2025-10-24	1686.16
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_54	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CN(C3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N2)[NH]1	standard non polar	2025-10-24	1388.33
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_55	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N2)[NH]1	standard non polar	2025-10-24	2656.24
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_56	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N2)[NH]1	standard non polar	2025-10-24	1887.22
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_57	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard non polar	2025-10-24	3055.12
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_58	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2[Si](C)(C)C)[NH]1	standard non polar	2025-10-24	94.1486
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_59	C[Si](C)(C)N(C[C@H]1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	1401.65
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_60	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C2)NC2=C1[NH]C(N)=NC2=O	standard non polar	2025-10-24	2605.78
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_61	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C2)NC2=C1[NH]C(N)=NC2=O	standard non polar	2025-10-24	2558.34
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_62	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C2)NC2=C1[NH]C(N)=NC2=O	standard non polar	2025-10-24	1615.58
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_63	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)N([Si](C)(C)C)C2=C1[NH]C(N)=NC2=O	standard non polar	2025-10-24	1845.6
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_64	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)NC2=C1N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	1966.0
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_65	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	3720.03
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_66	C[Si](C)(C)N(C[C@H]1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	1566.82
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_67	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	standard non polar	2025-10-24	1988.12
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_68	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1	standard non polar	2025-10-24	3245.52
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_69	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	296.974
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_70	C[Si](C)(C)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1660.92
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_71	C[Si](C)(C)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1903.85
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_72	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	3019.03
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_73	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard non polar	2025-10-24	1131.16
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_74	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	1594.6
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_75	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-24	2681.3
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_76	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	standard non polar	2025-10-24	2205.2
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_77	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard non polar	2025-10-24	2419.56
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_78	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard non polar	2025-10-24	553.653
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_79	C[Si](C)(C)N1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	2891.46
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1737.26
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_2	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O	standard polar	2025-10-24	2322.48
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_3	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O	standard polar	2025-10-24	2491.89
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_4	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard polar	2025-10-24	2798.57
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_5	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard polar	2025-10-24	2223.24
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_6	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)NC2=C1[NH]C(N)=NC2=O	standard polar	2025-10-24	2111.72
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_7	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	-301.637
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_8	C[Si](C)(C)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1655.57
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_9	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	3274.83
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_10	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard polar	2025-10-24	2182.66
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_11	C[Si](C)(C)N1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2086.97
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_12	C[Si](C)(C)N1C(N)=NC(=O)C2=C1NC[C@H](CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)N2	standard polar	2025-10-24	2297.57
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_13	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-24	258.403
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_14	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-24	4116.09
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_15	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2258.07
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_16	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard polar	2025-10-24	1781.07
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_17	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	1844.34
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_18	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C)C(=O)O	standard polar	2025-10-24	3227.5
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_19	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-24	2142.12
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_20	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	2408.17
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_21	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1614.43
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_22	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1418.87
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_23	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1451.07
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_24	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-24	3447.86
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_25	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2452.81
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_26	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard polar	2025-10-24	2282.49
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_27	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	1763.19
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_28	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	1373.85
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_29	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)C(=O)O	standard polar	2025-10-24	856.91
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_30	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O)C(=O)O	standard polar	2025-10-24	2473.64
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_31	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)C(=O)O	standard polar	2025-10-24	1578.37
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_32	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)C(=O)O	standard polar	2025-10-24	1873.14
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_33	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)C(=O)O	standard polar	2025-10-24	3608.84
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_34	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1819.18
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_35	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N2)[NH]1	standard polar	2025-10-24	3300.82
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_36	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O	standard polar	2025-10-24	2289.92
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_37	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	2256.99
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_38	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C	standard polar	2025-10-24	2628.24
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_39	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1)C(=O)O	standard polar	2025-10-24	4378.31
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_40	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O	standard polar	2025-10-24	2008.4
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_41	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O	standard polar	2025-10-24	-75.3775
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_42	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O	standard polar	2025-10-24	3811.08
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_43	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N2)[NH]1	standard polar	2025-10-24	-415.75
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_44	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard polar	2025-10-24	3102.76
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_45	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard polar	2025-10-24	1903.29
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_46	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C	standard polar	2025-10-24	4220.23
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_47	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(N(C[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)[Si](C)(C)C)C=C1	standard polar	2025-10-24	1662.25
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_48	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CN([Si](C)(C)C)C3=C(N2)C(=O)N=C(N)[NH]3)C=C1	standard polar	2025-10-24	2034.19
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_49	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1	standard polar	2025-10-24	1952.16
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_50	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1	standard polar	2025-10-24	2227.31
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_51	C[Si](C)(C)N(C1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)[NH]1)[Si](C)(C)C	standard polar	2025-10-24	1372.24
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_52	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2)N1[Si](C)(C)C	standard polar	2025-10-24	3642.92
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_53	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C[C@H](CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)N2	standard polar	2025-10-24	2414.71
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_54	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CN(C3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N2)[NH]1	standard polar	2025-10-24	793.44
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_55	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N2)[NH]1	standard polar	2025-10-24	2775.1
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_56	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N2)[NH]1	standard polar	2025-10-24	1619.87
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_57	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C3)N2)[NH]1	standard polar	2025-10-24	180.038
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_58	C[Si](C)(C)NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C3)N2[Si](C)(C)C)[NH]1	standard polar	2025-10-24	1872.2
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_59	C[Si](C)(C)N(C[C@H]1CN([Si](C)(C)C)C2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	3078.46
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_60	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C2)NC2=C1[NH]C(N)=NC2=O	standard polar	2025-10-24	1057.59
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_61	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C2)NC2=C1[NH]C(N)=NC2=O	standard polar	2025-10-24	3198.26
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_62	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C2)NC2=C1[NH]C(N)=NC2=O	standard polar	2025-10-24	2159.49
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_63	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)N([Si](C)(C)C)C2=C1[NH]C(N)=NC2=O	standard polar	2025-10-24	3302.23
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_64	C[Si](C)(C)N1C[C@H](CNC2=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)NC2=C1N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	2034.26
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_65	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)N2[Si](C)(C)C)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	2063.03
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_66	C[Si](C)(C)N(C[C@H]1CNC2=C(C(=O)N=C(N)[NH]2)N1[Si](C)(C)C)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	1892.35
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_67	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	standard polar	2025-10-24	1857.33
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_68	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1	standard polar	2025-10-24	1232.27
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_69	C[Si](C)(C)N(C[C@H]1CNC2=C(N1)C(=O)N=C(N)[NH]2)C1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	2951.99
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_70	C[Si](C)(C)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	2337.23
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_71	C[Si](C)(C)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	2434.46
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_72	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1805.76
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_73	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@@H](C(=O)O)N(C(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)[Si](C)(C)C)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard polar	2025-10-24	3903.27
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_74	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	2328.84
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_75	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-24	1896.66
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_76	C[Si](C)(C)N(C(=O)CC[C@@H](C(=O)O)N(C(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)[NH]3)C=C1)C(=O)O)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	standard polar	2025-10-24	2715.0
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_77	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(N2)C(=O)N=C(N)N3[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard polar	2025-10-24	2103.14
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_78	C[Si](C)(C)N(C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)C1=CC=C(NC[C@H]2CNC3=C(C(=O)N=C(N)[NH]3)N2[Si](C)(C)C)C=C1)C(=O)O)C(=O)O)[C@@H](CCC(=O)O)C(=O)O	standard polar	2025-10-24	2449.62
Gas Chromatography	tetrahydropteroyltri-L-glutamate_TMS_79	C[Si](C)(C)N1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	1353.87

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191831	Methionine synthase	Unknown	Q99707	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Methionine Biosynthesis		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Escherichia coli CFT073 Bacillus subtilis Klebsiella pneumoniae Bacillus cereus Bacillus amyloliquefaciens Streptococcus pneumoniae Salmonella enterica Streptococcus pneumoniae TIGR4 Shewanella denitrificans OS217 Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Streptococcus salivarius lactobacillus vaginalis Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio vulnificus Leuconostoc mesenteroides Streptococcus gordonii Streptococcus oralis Streptococcus sanguinis Streptococcus mutans Streptococcus equinus Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Lactobacillus helveticus Lactobacillus plantarum Lactobacillus coryniformis Thermotoga neapolitana Streptococcus cristatus Sodalis glossinidius Streptococcus peroris Enterobacter cancerogenus Bacillus clausii Bacillus pseudofirmus Citrobacter youngae Leuconostoc kimchii Streptococcus lutetiensis Shewanella denitrificans Escherichia albertii Lactobacillus antri Streptococcus pseudopneumoniae Streptococcus gallolyticus Gemella sanguinis Klebsiella variicola Lactobacillus rhamnosus Lactobacillus ruminis Lactococcus lactis Streptococcus parasanguinis Streptococcus suis Streptococcus thermophiles Gemella haemolysans Aeromonas hydrophila subsp. hydrophila ATCC 7966 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Citrobacter koseri ATCC BAA-895 Cronobacter sakazakii ATCC BAA-894 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus plantarum WCFS1 Lactobacillus casei ATCC 334 Lactobacillus helveticus DPC 4571 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris MG1363 Leuconostoc mesenteroides subsp. mesenteroides ATCC 8293 Lysinibacillus sphaericus C3-41 Escherichia coli 042 Edwardsiella tarda FL6-60 Proteus mirabilis HI4320 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Streptococcus mutans UA159 Streptococcus thermophilus LMG 18311 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pneumoniae JJA Streptococcus oralis Uo5 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Prevotella denticola Aeromonas caviae Aeromonas media Aeromonas veronii Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Olsenella profusa F0195 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Paenibacillus lactis 154 Gemella haemolysans ATCC 10379 Enterococcus asini ATCC 700915 Enterococcus caccae ATCC BAA-1240 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus antri DSM 16041 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Lactobacillus coryniformis subsp. coryniformis CECT 5711 Streptococcus australis ATCC 700641 Streptococcus equinus ATCC 9812 Streptococcus infantis ATCC 700779 Streptococcus lutetiensis 033 Streptococcus vestibularis F0396 Lachnospira multipara [Clostridium] spiroforme DSM 1552 Kandleria vitulina DSM 20405 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Lactobacillus ruminis ATCC 27782 Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Leuconostoc kimchii IMSNU 11154 Macrococcus caseolyticus JCSC5402 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Holdemanella biformis DSM 3989 Klebsiella aerogenes KCTC 2190 Aeromonas salmonicida subsp. salmonicida A449 Vibrio fischeri MJ11 Burkholderia phymatum STM815 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Cronobacter turicensis z3032 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Klebsiella pneumoniae 342 Sodalis glossinidius str. 'morsitans' Alteromonas macleodii str. 'Deep ecotype' Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pseudoalteromonas haloplanktis TAC125 Psychromonas ingrahamii 37 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sphingomonas wittichii RW1 Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Tolumonas auensis DSM 9187 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Sphingobacterium paucimobilis HER1398 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018277	Homocysteine	L-Methionine	Methionine synthase	Synthesis	PathBank	31602464
MMDBr0019447	5-methyltetrahydropteroyltri-L-glutamate	L-Methionine	5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase	Methylation	PathBank	31602464
MMDBr0019829	Selenohomocysteine	tetrahydropteroyltri-L-glutamate	5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase	Methylation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	163	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; River trout ; Turkey ; Chicken	Unknown
Bacteria/Eubacteria	Firmicutes	61	Human feces; Human ; Cattle
Bacteria/Eubacteria	Aquificae	1
Bacteria/Eubacteria	Actinobacteria	20	Human ; Human feces; Cattle
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	5	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; River trout ; Turkey ; Chicken	Unknown
Bacteria/Eubacteria	Bacteroidetes	3
Bacteria/Eubacteria	Chloroflexi	1
Bacteria/Eubacteria	Cyanobacteria	3
Bacteria/Eubacteria	Thermotogae	3
Bacteria/Eubacteria	Nitrospirae	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0012290

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028919

KNApSAcK ID

Not Available

Chemspider ID

17625690

KEGG Compound ID

C04144

BioCyc ID

CPD-1301

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16722112

PDB ID

39S

ChEBI ID

17420

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for tetrahydropteroyltri-L-glutamate (MMDBc0031150)

MOL for #<Metabolite:0x00007f9af059bb30>

3D MOL for #<Metabolite:0x00007f9af059bb30>

3D SDF for #<Metabolite:0x00007f9af059bb30>

3D-SDF for #<Metabolite:0x00007f9af059bb30>

PDB for #<Metabolite:0x00007f9af059bb30>

3D PDB for #<Metabolite:0x00007f9af059bb30>

SMILES for #<Metabolite:0x00007f9af059bb30>

INCHI for #<Metabolite:0x00007f9af059bb30>

Structure for #<Metabolite:0x00007f9af059bb30>

3D Structure for #<Metabolite:0x00007f9af059bb30>