MiMeDB: Showing metabocard for 5-methyltetrahydropteroyltri-L-glutamate (MMDBc0031149)

Plant

Animal

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:37:19 UTC

Update Date

2022-08-31 17:58:55 UTC

Metabolite ID

MMDBc0031149

Metabolite Identification

Common Name

5-methyltetrahydropteroyltri-L-glutamate

Description

5-Methyltetrahydropteroyltri-L-glutamate is formed under reaction between carbonyl group of 5-Methyltetrahydropteroate and amine group on one end of three replicates of glutamate. It is involved in several pathways such as tetrahydrofolate biosynthesis and methionine biosynthesis.

Structure

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


  Mrv1652309042000342D          

 51 53  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
 9993.188410000.4207    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
  8 51  1  0  0  0  0
M  END

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -0.7401   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -0.6147    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0068   -1.8874    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236   -2.1791   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -1.5080   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4772    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.2905   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6002   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.1219   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.6082    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.5203    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.2966    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.0368    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8152   -1.8029    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -1.0861    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -0.0880    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.2491    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6729    0.5967   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    1.5806    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8844    1.1085    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.7052   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125   -0.4438   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4048   -0.4386   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462   -1.5286   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    2.8419   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420    2.9394   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    3.9128    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2033    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.0314    2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -0.7309    3.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.0480   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.6473   -3.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.5876   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.3213   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9074   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -2.0662    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.5404    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195   -1.4535    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2335    2.2665   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6400    4.1391   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4828    3.4800    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987    0.9419   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8782   -0.8514   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6338   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    0.2814    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -2.7646    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -1.8101    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -2.9555   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.1309    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.9404    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4768   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.2835   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.2824    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5316   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.2198   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.0223   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.4358   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.8707    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.4311    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -2.5878    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -0.6089   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8196   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    0.3761   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    1.8221    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    1.9646    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3012    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7117    0.3689    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    1.5523   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -2.4020   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    4.3662   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.6415    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    1.3300   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6277   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.7087   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 35 41  1  0
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 29 44  1  0
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 44 46  1  0
 23 47  1  0
 47 48  2  0
 47 49  1  0
 19 50  1  0
 50 51  2  0
 13  2  1  0
 51 16  1  0
  9  3  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
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 25 72  1  0
 28 73  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 40 85  1  0
 43 86  1  0
 46 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  END


  Mrv1652309042000342D          

 51 53  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
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10006.766010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 9993.188410000.4207    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
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 43  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
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  8 51  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031149

> <DATABASE_NAME>
MIME

> <SMILES>
CN1[C@@H](CNC2=CC=C(C=C2)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)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
HVRNKDVLFAVCJF-VJANTYMQSA-N

> <FORMULA>
C30H39N9O12

> <MOLECULAR_WEIGHT>
717.6838

> <EXACT_MASS>
717.271817757

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6751472183955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.8712439774221754

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.5152608229389233

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6922397908981113

> <JCHEM_PKA_STRONGEST_BASIC>
3.1444830824341894

> <JCHEM_POLAR_SURFACE_AREA>
331.28

> <JCHEM_REFRACTIVITY>
182.8569000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -0.7401   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -0.6147    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0068   -1.8874    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236   -2.1791   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -1.5080   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4772    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.2905   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6002   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.1219   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.6082    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.5203    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.2966    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.0368    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8152   -1.8029    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -1.0861    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -0.0880    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.2491    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6729    0.5967   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    1.5806    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8844    1.1085    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.7052   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125   -0.4438   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4048   -0.4386   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462   -1.5286   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    2.8419   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420    2.9394   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    3.9128    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2033    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.0314    2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -0.7309    3.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.0480   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.6473   -3.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.5876   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.3213   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9074   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -2.0662    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.5404    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195   -1.4535    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2335    2.2665   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6400    4.1391   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4828    3.4800    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987    0.9419   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8782   -0.8514   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6338   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    0.2814    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -2.7646    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -1.8101    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -2.9555   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.1309    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.9404    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4768   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.2835   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.2824    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5316   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.2198   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.0223   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.4358   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.8707    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.4311    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -2.5878    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -0.6089   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8196   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    0.3761   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    1.8221    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    1.9646    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3012    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7117    0.3689    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    1.5523   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -2.4020   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    4.3662   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.6415    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    1.3300   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6277   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.7087   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  8  2  0
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  4 11  1  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 40 85  1  0
 43 86  1  0
 46 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-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
HETATM   51  C   UNK     0    8653.9528667.452   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   51                                                  
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                                                       
CONECT   51    8                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0012177
HETATM    1  C1  UNL     1      -9.677  -1.156   2.646  1.00  0.00           C  
HETATM    2  N1  UNL     1      -9.729  -0.401   1.421  1.00  0.00           N  
HETATM    3  C2  UNL     1     -10.743   0.590   1.196  1.00  0.00           C  
HETATM    4  C3  UNL     1     -11.063   1.027  -0.066  1.00  0.00           C  
HETATM    5  N2  UNL     1     -12.020   1.961  -0.291  1.00  0.00           N  
HETATM    6  C4  UNL     1     -12.684   2.483   0.753  1.00  0.00           C  
HETATM    7  N3  UNL     1     -13.700   3.463   0.593  1.00  0.00           N  
HETATM    8  N4  UNL     1     -12.371   2.054   2.009  1.00  0.00           N  
HETATM    9  C5  UNL     1     -11.432   1.136   2.252  1.00  0.00           C  
HETATM   10  O1  UNL     1     -11.145   0.741   3.415  1.00  0.00           O  
HETATM   11  N5  UNL     1     -10.343   0.459  -1.167  1.00  0.00           N  
HETATM   12  C6  UNL     1      -9.579  -0.740  -0.950  1.00  0.00           C  
HETATM   13  C7  UNL     1      -8.763  -0.615   0.346  1.00  0.00           C  
HETATM   14  C8  UNL     1      -8.007  -1.887   0.545  1.00  0.00           C  
HETATM   15  N6  UNL     1      -7.024  -2.179  -0.469  1.00  0.00           N  
HETATM   16  C9  UNL     1      -5.792  -1.508  -0.618  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.354  -0.477   0.182  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.127   0.123   0.001  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.274  -0.291  -1.005  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.971   0.349  -1.200  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.866   1.600  -1.029  1.00  0.00           O  
HETATM   22  N7  UNL     1      -0.865  -0.445  -1.570  1.00  0.00           N  
HETATM   23  C14 UNL     1       0.431   0.224  -1.750  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.369  -0.427  -0.774  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.763   0.122  -0.790  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.573  -0.608   0.216  1.00  0.00           C  
HETATM   27  O3  UNL     1       3.010  -1.520   0.897  1.00  0.00           O  
HETATM   28  N8  UNL     1       4.940  -0.297   0.414  1.00  0.00           N  
HETATM   29  C18 UNL     1       5.698  -1.037   1.411  1.00  0.00           C  
HETATM   30  C19 UNL     1       6.815  -1.803   0.815  1.00  0.00           C  
HETATM   31  C20 UNL     1       7.844  -1.086   0.038  1.00  0.00           C  
HETATM   32  C21 UNL     1       8.651  -0.088   0.741  1.00  0.00           C  
HETATM   33  O4  UNL     1       8.569   0.249   1.936  1.00  0.00           O  
HETATM   34  N9  UNL     1       9.673   0.597  -0.038  1.00  0.00           N  
HETATM   35  C22 UNL     1      10.487   1.581   0.624  1.00  0.00           C  
HETATM   36  C23 UNL     1      11.884   1.109   0.955  1.00  0.00           C  
HETATM   37  C24 UNL     1      12.718   0.705  -0.201  1.00  0.00           C  
HETATM   38  C25 UNL     1      12.213  -0.444  -0.979  1.00  0.00           C  
HETATM   39  O5  UNL     1      12.405  -0.439  -2.231  1.00  0.00           O  
HETATM   40  O6  UNL     1      11.546  -1.529  -0.445  1.00  0.00           O  
HETATM   41  C26 UNL     1      10.502   2.842  -0.133  1.00  0.00           C  
HETATM   42  O7  UNL     1       9.842   2.939  -1.187  1.00  0.00           O  
HETATM   43  O8  UNL     1      11.241   3.913   0.320  1.00  0.00           O  
HETATM   44  C27 UNL     1       5.946  -0.203   2.573  1.00  0.00           C  
HETATM   45  O9  UNL     1       5.660   1.031   2.609  1.00  0.00           O  
HETATM   46  O10 UNL     1       6.522  -0.731   3.744  1.00  0.00           O  
HETATM   47  C28 UNL     1       0.926   0.048  -3.137  1.00  0.00           C  
HETATM   48  O11 UNL     1       0.217  -0.647  -3.927  1.00  0.00           O  
HETATM   49  O12 UNL     1       2.089   0.588  -3.615  1.00  0.00           O  
HETATM   50  C29 UNL     1      -3.699  -1.321  -1.815  1.00  0.00           C  
HETATM   51  C30 UNL     1      -4.924  -1.907  -1.620  1.00  0.00           C  
HETATM   52  H1  UNL     1      -9.050  -2.066   2.571  1.00  0.00           H  
HETATM   53  H2  UNL     1      -9.185  -0.540   3.457  1.00  0.00           H  
HETATM   54  H3  UNL     1     -10.719  -1.453   2.919  1.00  0.00           H  
HETATM   55  H4  UNL     1     -12.233   2.267  -1.253  1.00  0.00           H  
HETATM   56  H5  UNL     1     -13.640   4.139  -0.178  1.00  0.00           H  
HETATM   57  H6  UNL     1     -14.483   3.480   1.252  1.00  0.00           H  
HETATM   58  H7  UNL     1     -10.399   0.942  -2.102  1.00  0.00           H  
HETATM   59  H8  UNL     1      -8.878  -0.851  -1.796  1.00  0.00           H  
HETATM   60  H9  UNL     1     -10.222  -1.634  -0.918  1.00  0.00           H  
HETATM   61  H10 UNL     1      -8.140   0.281   0.190  1.00  0.00           H  
HETATM   62  H11 UNL     1      -8.678  -2.765   0.702  1.00  0.00           H  
HETATM   63  H12 UNL     1      -7.411  -1.810   1.513  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.248  -2.956  -1.153  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.997  -0.131   0.997  1.00  0.00           H  
HETATM   66  H15 UNL     1      -3.785   0.940   0.637  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.954  -1.477  -1.716  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.290   1.284  -1.517  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.949  -0.282   0.249  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.426  -1.532  -0.956  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.709   1.220  -0.587  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.290  -0.022  -1.757  1.00  0.00           H  
HETATM   73  H22 UNL     1       5.388   0.436  -0.138  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.981  -1.871   1.811  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.264  -2.431   1.631  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.364  -2.588   0.124  1.00  0.00           H  
HETATM   77  H26 UNL     1       7.417  -0.609  -0.895  1.00  0.00           H  
HETATM   78  H27 UNL     1       8.594  -1.820  -0.407  1.00  0.00           H  
HETATM   79  H28 UNL     1       9.790   0.376  -1.062  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.960   1.822   1.605  1.00  0.00           H  
HETATM   81  H30 UNL     1      12.383   1.965   1.457  1.00  0.00           H  
HETATM   82  H31 UNL     1      11.866   0.301   1.711  1.00  0.00           H  
HETATM   83  H32 UNL     1      13.712   0.369   0.221  1.00  0.00           H  
HETATM   84  H33 UNL     1      12.949   1.552  -0.894  1.00  0.00           H  
HETATM   85  H34 UNL     1      11.420  -2.402  -0.935  1.00  0.00           H  
HETATM   86  H35 UNL     1      11.959   4.366  -0.233  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.976  -1.642   3.707  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.173   1.330  -4.300  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.009  -1.628  -2.594  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.212  -2.709  -2.277  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   13
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6   55
CONECT    6    7    8    8
CONECT    7   56   57
CONECT    8    9
CONECT    9   10   10
CONECT   11   12   58
CONECT   12   13   59   60
CONECT   13   14   61
CONECT   14   15   62   63
CONECT   15   16   64
CONECT   16   17   17   51
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   50
CONECT   20   21   21   22
CONECT   22   23   67
CONECT   23   24   47   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   27   28
CONECT   28   29   73
CONECT   29   30   44   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   33   34
CONECT   34   35   79
CONECT   35   36   41   80
CONECT   36   37   81   82
CONECT   37   38   83   84
CONECT   38   39   39   40
CONECT   40   85
CONECT   41   42   42   43
CONECT   43   86
CONECT   44   45   45   46
CONECT   46   87
CONECT   47   48   48   49
CONECT   49   88
CONECT   50   51   51   89
CONECT   51   90
END

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -0.7401   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -0.6147    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0068   -1.8874    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236   -2.1791   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -1.5080   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4772    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.2905   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6002   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.1219   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0100   -1.5203    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8441   -1.0861    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4874    1.5806    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8844    1.1085    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.7052   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125   -0.4438   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4048   -0.4386   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462   -1.5286   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    2.8419   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420    2.9394   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    3.9128    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2033    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.0314    2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -0.7309    3.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.0480   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.6473   -3.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.5876   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.3213   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9074   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -2.0662    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.5404    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195   -1.4535    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2335    2.2665   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4828    3.4800    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9968   -0.1309    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.9404    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2898    1.2835   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.2824    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5316   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.2198   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.0223   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.4358   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.8707    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.4311    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -2.5878    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -0.6089   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8196   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    0.3761   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    1.8221    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    1.9646    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3012    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7117    0.3689    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4204   -2.4020   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2123   -2.7087   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
5-Methyltetrahydropteroyltri-L-glutamate	ChEBI
5-Methyltetrahydropteroyltri-L-glutamic acid	HMDB, Generator
5-Methyl-5,6,7,8-tetrahydropteroyl tri-gamma-L-glutamate	HMDB
5-Methyl-5,6,7,8-tetrahydropteroyl tri-γ-L-glutamate	HMDB
5-Methyltetrahydrofolate triglutamate	HMDB
5-Methyltetrahydropteroyl-gamma-glutamyl-gamma-glutamylglutamic acid	HMDB
5-Methyltetrahydropteroyl-γ-glutamyl-γ-glutamylglutamic acid	HMDB

Molecular Formula

C₃₀H₃₉N₉O₁₂

Average Mass

717.6838

Monoisotopic Mass

717.271817757

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

CN1[C@@H](CNC2=CC=C(C=C2)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)CNC2=C1C(=O)N=C(N)N2

InChI Identifier

InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydropteroyltri-L-glutamate (CHEBI:17614 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	3.14	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	331.28 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	182.86 m³·mol⁻¹	ChemAxon
Polarizability	70.68 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 (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_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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0732118900-53d55fe9c0863d97f51f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0932104100-d16b89e4058f4ac3aa4c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1921101000-70b11d23c3858386d9c9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00r2-0000009200-85df402e63838ca104ff	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fi1-0110019000-44613760172916ef7e66	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004m-5931213000-75cc50202a2eca9054cb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ikc-0429311800-370ce9231396acda8d92	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u3-1625490000-4b2f69d8a822fdbfcca9	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02cu-1905000000-a42458750a4d98ede330	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0010009100-0dc6b367fdbdca7547fc	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zir-0330119000-1542d290911c87efd051	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1913110000-8e9ec4663cc7affb6895	2021-09-25	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	709.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	523.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	197.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	399.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	311.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	204.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	582.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1163.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	310.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	166.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	540.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	180.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	110.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	531.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	541.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	80.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	333.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	925.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	712.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_1	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2255.3
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_2	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2990.34
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_3	CN1C2=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[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2596.8
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_4	CN1C2=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[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	652.659
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_5	CN1C2=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[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1052.56
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_6	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2246.78
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_7	CN1C2=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)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1112.14
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_8	CN1C2=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)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1470.03
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_9	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1630.56
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_10	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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	standard non polar	2025-10-24	2214.71
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_11	CN1C2=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	1319.19
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_12	CN1C2=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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	3759.83
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_13	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	684.059
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_14	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	584.55
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_15	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	-59.0547
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_16	CN1C2=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[Si](C)(C)C)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	730.19
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_17	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[C@@H]1CNC1=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=C1	standard non polar	2025-10-24	1473.0
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_18	CN1C2=C(NC[C@@H]1CN(C1=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=C1)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	3190.98
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_19	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1338.3
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_20	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2083.89
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_21	CN1C2=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[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	3772.06
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_22	CN1C2=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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	-86.9114
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_23	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	444.748
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_24	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	385.071
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_25	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	2311.29
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_26	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	2036.25
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_27	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1049.78
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_28	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2736.0
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_29	CN1C2=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[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	981.26
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_30	CN1C2=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[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1561.35
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_31	CN1C2=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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2383.3
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_32	CN1C2=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[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1570.7
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_33	CN1C2=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[Si](C)(C)C)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	2181.99
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_34	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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[Si](C)(C)C)C(=O)O)C=C1	standard non polar	2025-10-24	1429.49
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_35	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1658.87
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_36	CN1C2=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[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1842.28
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_37	CN1C2=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[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2429.8
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_38	CN1C2=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)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1374.69
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_39	CN1C2=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[Si](C)(C)C)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	2635.81
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_40	CN1C2=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[Si](C)(C)C)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	658.77
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_41	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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[Si](C)(C)C)C=C1	standard non polar	2025-10-24	235.368
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_42	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2378.45
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_43	CN1C2=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[Si](C)(C)C)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1638.11
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_44	CN1C2=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)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1529.02
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_45	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	417.589
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_46	CN1C2=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[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	2786.48
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_47	CN1C2=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([Si](C)(C)C)[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1280.6
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_48	CN1C2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C[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	standard non polar	2025-10-24	2615.39
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_49	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1281.75
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_50	CN1C2=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)[Si](C)(C)C)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1328.68
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_51	CN1C2=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)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1832.67
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_52	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard non polar	2025-10-24	1149.88
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_53	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	892.21
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_54	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[C@@H]1CN(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)[Si](C)(C)C	standard non polar	2025-10-24	2094.9
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_55	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2989.95
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_56	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2461.45
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_57	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1297.01
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_58	CN1C2=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)[Si](C)(C)C)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	2651.88
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_59	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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)[Si](C)(C)C)C=C1	standard non polar	2025-10-24	2312.83
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_60	CN1C2=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)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	2883.23
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_61	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1504.88
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_62	CN1C2=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)[Si](C)(C)C)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	3036.02
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_63	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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)[Si](C)(C)C)C(=O)O)C=C1	standard non polar	2025-10-24	2375.99
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_64	CN1C2=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)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard non polar	2025-10-24	1953.04
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_65	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	2614.84
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_66	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1	standard non polar	2025-10-24	2334.44
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_67	CN1C2=C(N([Si](C)(C)C)C[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	3648.07
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_1	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	3153.08
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_2	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2217.75
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_3	CN1C2=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[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2518.7
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_4	CN1C2=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[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2635.34
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_5	CN1C2=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[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	2558.11
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_6	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	2308.26
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_7	CN1C2=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)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2620.71
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_8	CN1C2=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)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2581.59
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_9	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2157.38
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_10	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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	standard polar	2025-10-24	-205.742
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_11	CN1C2=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	2455.98
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_12	CN1C2=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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	1968.78
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_13	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2847.81
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_14	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	1193.6
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_15	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	2581.96
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_16	CN1C2=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[Si](C)(C)C)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	1698.29
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_17	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[C@@H]1CNC1=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=C1	standard polar	2025-10-24	2468.45
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_18	CN1C2=C(NC[C@@H]1CN(C1=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=C1)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	590.396
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_19	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2681.1
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_20	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	3133.95
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_21	CN1C2=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[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	1085.57
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_22	CN1C2=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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	1996.57
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_23	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2137.59
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_24	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	3079.44
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_25	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	2208.21
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_26	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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[Si](C)(C)C)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	2336.22
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_27	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	2171.67
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_28	CN1C2=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[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2790.58
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_29	CN1C2=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[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	944.6
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_30	CN1C2=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[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	3037.81
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_31	CN1C2=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[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2344.95
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_32	CN1C2=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[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	3623.35
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_33	CN1C2=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[Si](C)(C)C)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	4020.56
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_34	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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[Si](C)(C)C)C(=O)O)C=C1	standard polar	2025-10-24	1209.86
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_35	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	2128.08
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_36	CN1C2=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[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	3296.04
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_37	CN1C2=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[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	396.911
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_38	CN1C2=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)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	1578.02
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_39	CN1C2=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[Si](C)(C)C)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	3896.38
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_40	CN1C2=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[Si](C)(C)C)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	3623.99
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_41	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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[Si](C)(C)C)C=C1	standard polar	2025-10-24	1592.99
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_42	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	3642.26
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_43	CN1C2=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[Si](C)(C)C)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	1125.92
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_44	CN1C2=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)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	3681.64
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_45	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	3284.12
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_46	CN1C2=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[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	505.628
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_47	CN1C2=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([Si](C)(C)C)[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	2877.41
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_48	CN1C2=C([NH]C(N[Si](C)(C)C)=NC2=O)N([Si](C)(C)C)C[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	standard polar	2025-10-24	2389.1
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_49	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	2313.01
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_50	CN1C2=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)[Si](C)(C)C)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	1819.59
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_51	CN1C2=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)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	1428.62
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_52	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)[NH]C(N[Si](C)(C)C)=NC2=O	standard polar	2025-10-24	1694.78
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_53	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	1143.02
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_54	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[C@@H]1CN(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)[Si](C)(C)C	standard polar	2025-10-24	2082.32
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_55	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	1774.85
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_56	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	3859.03
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_57	CN1C2=C(NC[C@@H]1CN(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)[Si](C)(C)C)[NH]C(N)=NC2=O	standard polar	2025-10-24	1005.19
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_58	CN1C2=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)[Si](C)(C)C)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	1744.09
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_59	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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)[Si](C)(C)C)C=C1	standard polar	2025-10-24	1711.29
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_60	CN1C2=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)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2785.84
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_61	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	939.315
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_62	CN1C2=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)[Si](C)(C)C)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	3209.97
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_63	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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)[Si](C)(C)C)C(=O)O)C=C1	standard polar	2025-10-24	1299.43
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_64	CN1C2=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)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O	standard polar	2025-10-24	2117.93
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_65	CN1C2=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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1)N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	2783.78
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_66	CN1C2=C([NH]C(N)=NC2=O)N([Si](C)(C)C)C[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)[Si](C)(C)C)C(=O)O)C(=O)O)C=C1	standard polar	2025-10-24	1466.8
Gas Chromatography	5-methyltetrahydropteroyltri-L-glutamate_TMS_67	CN1C2=C(N([Si](C)(C)C)C[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	-89.8389

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

Not Available

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
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	3
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

HMDB0012177

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028831

KNApSAcK ID

Not Available

Chemspider ID

17625689

KEGG Compound ID

C04489

BioCyc ID

CPD-1302

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16722111

PDB ID

Not Available

ChEBI ID

17614

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 5-methyltetrahydropteroyltri-L-glutamate (MMDBc0031149)

MOL for #<Metabolite:0x00007f2e2c3d4e40>

3D MOL for #<Metabolite:0x00007f2e2c3d4e40>

3D SDF for #<Metabolite:0x00007f2e2c3d4e40>

3D-SDF for #<Metabolite:0x00007f2e2c3d4e40>

PDB for #<Metabolite:0x00007f2e2c3d4e40>

3D PDB for #<Metabolite:0x00007f2e2c3d4e40>

SMILES for #<Metabolite:0x00007f2e2c3d4e40>

INCHI for #<Metabolite:0x00007f2e2c3d4e40>

Structure for #<Metabolite:0x00007f2e2c3d4e40>

3D Structure for #<Metabolite:0x00007f2e2c3d4e40>