MiMeDB: Showing metabocard for 5,6,7,8-Tetrahydromethanopterin (MMDBc0049856)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:44:52 UTC

Update Date

2024-04-30 20:39:32 UTC

Metabolite ID

MMDBc0049856

Metabolite Identification

Common Name

5,6,7,8-Tetrahydromethanopterin

Description

5,6,7,8-Tetrahydromethanopterin, also known as H4MPT, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. 5,6,7,8-Tetrahydromethanopterin is an extremely strong basic compound (based on its pKa). 5,6,7,8-Tetrahydromethanopterin exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv0541 05161318002D          

 53 56  0  0  0  0            999 V2000
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3081   -1.9463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232   -3.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4339   -1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5357   -2.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3427   -2.4795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -3.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -3.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -2.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -2.5275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  1  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  1  6  0  0  0
 21 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 29 25  1  0  0  0  0
 31 30  2  0  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 33 13  1  0  0  0  0
 33 26  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 26  1  0  0  0  0
 35 30  1  0  0  0  0
 36 27  2  0  0  0  0
 36 30  1  0  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 39 20  2  0  0  0  0
 40 20  1  0  0  0  0
 23 41  1  6  0  0  0
 24 42  1  6  0  0  0
 25 43  1  6  0  0  0
 44 27  1  0  0  0  0
 45 28  2  0  0  0  0
 46 28  1  0  0  0  0
 49 10  1  0  0  0  0
 29 49  1  6  0  0  0
 50 11  1  0  0  0  0
 51 19  1  0  0  0  0
 51 29  1  0  0  0  0
 18 52  1  6  0  0  0
 53 47  1  0  0  0  0
 53 48  2  0  0  0  0
 53 50  1  0  0  0  0
 53 52  1  0  0  0  0
M  END

HMDB0060403
     RDKit          3D
5,6,7,8-Tetrahydromethanopterin
 98101  0  0  0  0  0  0  0  0999 V2000
   -9.2495   -1.6063    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4740   -0.3468    1.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4482    0.6283    1.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2596    1.3612    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3328    2.0587    1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055    2.7573    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1484    3.4350    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7632    2.7334   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6930    2.0444   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    2.0286   -2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004    1.3299   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7522    0.5788   -0.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    0.0940    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6796    1.0969    0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2227    2.3482    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    0.4951    1.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -0.5223    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -1.2754    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -2.2523    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -2.5251   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -3.5809   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -3.1135   -1.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228   -4.1927   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -2.4381   -0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3204    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.9521   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8380   -3.0596   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.2465    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.8189   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -0.1652    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3648   -0.7450    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -0.3816   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2728    0.0522   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    0.4287   -2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258    0.9248   -2.1651 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1424   -0.1006   -2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5365    2.4056   -2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124    1.1080   -0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    0.1772   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2522    0.8823   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    1.8158    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187    2.8655    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2175    3.5882   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    3.0774    1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -0.6230    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664   -0.4012    1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3578   -1.6348    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.8328   -1.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9890    0.5076   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.2450   -0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2879    1.9959   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.7918   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.7951   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7365   -2.1465    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2456   -1.3476    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3120   -2.2767    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203   -0.5618    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5595    0.8013    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6179    2.0911    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3508    3.4058    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8684    1.4167   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.3836   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -0.8077   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    1.4243   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    2.1850    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    2.8699    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    3.0047    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    0.7844    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -1.0697    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.8327    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -4.4692   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -3.9844   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.3697   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -4.0386   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -3.1157    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.7645   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -1.2511   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -3.7898   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.9685    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.4170    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.1233    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -1.2605   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    0.7751   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -0.8956   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382    3.1013   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   -0.4270   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9887    0.0994    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    1.4722   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0708    1.2799    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1364    2.3651    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    3.9764    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -2.5966    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    1.6216   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.4339   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.6869    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.3609   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.9770   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   -0.1876   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 32 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  2  0
 13  2  1  0
 53 17  1  0
 11  4  2  0
 50 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
  3 58  1  0
  5 59  1  0
  7 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  6
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 37 85  1  0
 39 86  1  6
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 47 92  1  0
 48 93  1  6
 49 94  1  0
 50 95  1  1
 51 96  1  0
 52 97  1  0
 53 98  1  0
M  END


  Mrv0541 05161318002D          

 53 56  0  0  0  0            999 V2000
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574   -0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -3.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -3.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -2.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -2.5275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  1  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  1  6  0  0  0
 21 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 29 25  1  0  0  0  0
 31 30  2  0  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 33 13  1  0  0  0  0
 33 26  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 26  1  0  0  0  0
 35 30  1  0  0  0  0
 36 27  2  0  0  0  0
 36 30  1  0  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 39 20  2  0  0  0  0
 40 20  1  0  0  0  0
 23 41  1  6  0  0  0
 24 42  1  6  0  0  0
 25 43  1  6  0  0  0
 44 27  1  0  0  0  0
 45 28  2  0  0  0  0
 46 28  1  0  0  0  0
 49 10  1  0  0  0  0
 29 49  1  6  0  0  0
 50 11  1  0  0  0  0
 51 19  1  0  0  0  0
 51 29  1  0  0  0  0
 18 52  1  6  0  0  0
 53 47  1  0  0  0  0
 53 48  2  0  0  0  0
 53 50  1  0  0  0  0
 53 52  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049856

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H](NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)C=C1)[C@@H]1NC2=C(N[C@H]1C)NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1

> <INCHI_KEY>
SCBIBGUJSMHIAI-LHIIQLEZSA-N

> <FORMULA>
C30H45N6O16P

> <MOLECULAR_WEIGHT>
776.6827

> <EXACT_MASS>
776.262965934

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9872286844735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-5.807539693004827

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7469108728683045

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6253920814107845

> <JCHEM_PKA_STRONGEST_BASIC>
15.000001755487368

> <JCHEM_POLAR_SURFACE_AREA>
354.5300000000001

> <JCHEM_REFRACTIVITY>
198.52800000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060403
     RDKit          3D
5,6,7,8-Tetrahydromethanopterin
 98101  0  0  0  0  0  0  0  0999 V2000
   -9.2495   -1.6063    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4740   -0.3468    1.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4482    0.6283    1.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2596    1.3612    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3328    2.0587    1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055    2.7573    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1484    3.4350    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7632    2.7334   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6930    2.0444   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    2.0286   -2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004    1.3299   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7522    0.5788   -0.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    0.0940    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6796    1.0969    0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2227    2.3482    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    0.4951    1.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -0.5223    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -1.2754    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -2.2523    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -2.5251   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -3.5809   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -3.1135   -1.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228   -4.1927   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -2.4381   -0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3204    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.9521   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8380   -3.0596   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.2465    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.8189   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -0.1652    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3648   -0.7450    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -0.3816   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2728    0.0522   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    0.4287   -2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258    0.9248   -2.1651 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1424   -0.1006   -2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5365    2.4056   -2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124    1.1080   -0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    0.1772   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2522    0.8823   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    1.8158    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187    2.8655    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2175    3.5882   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    3.0774    1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -0.6230    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664   -0.4012    1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3578   -1.6348    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.8328   -1.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9890    0.5076   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.2450   -0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2879    1.9959   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.7918   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.7951   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7365   -2.1465    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2456   -1.3476    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3120   -2.2767    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203   -0.5618    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5595    0.8013    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6179    2.0911    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3508    3.4058    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8684    1.4167   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.3836   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -0.8077   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    1.4243   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    2.1850    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    2.8699    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    3.0047    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    0.7844    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -1.0697    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.8327    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -4.4692   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -3.9844   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.3697   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -4.0386   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -3.1157    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.7645   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -1.2511   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -3.7898   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.9685    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.4170    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.1233    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -1.2605   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    0.7751   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -0.8956   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382    3.1013   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   -0.4270   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9887    0.0994    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    1.4722   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0708    1.2799    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1364    2.3651    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    3.9764    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -2.5966    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    1.6216   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.4339   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.6869    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.3609   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.9770   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   -0.1876   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 32 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  2  0
 13  2  1  0
 53 17  1  0
 11  4  2  0
 50 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
  3 58  1  0
  5 59  1  0
  7 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  6
 14 64  1  6
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  6
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  1
 32 82  1  6
 33 83  1  0
 33 84  1  0
 37 85  1  0
 39 86  1  6
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  6
 49 94  1  0
 50 95  1  1
 51 96  1  0
 52 97  1  0
 53 98  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.707  -3.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.612  -2.548   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.301  -5.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.175  -3.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230  -5.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.143  -2.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.000  -4.308   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.506  -4.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.549  -2.226   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -22.673 -16.170   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -16.004  -9.240   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -20.005 -11.550   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -17.338 -13.090   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -20.005 -16.170   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.049  -1.463   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.770  -4.116   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.374  -2.901   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.651  -3.598   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.017  -2.065   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.454  -0.980   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.577  -6.250   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.899  -3.186   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.207  -4.557   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.261  -6.786   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.270  -4.879   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0       3.738  -4.718   0.000  0.00  0.00           P+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3    5   14                                                       
CONECT    4    6   14                                                       
CONECT    5    3   15                                                       
CONECT    6    4   15                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   14   16                                                       
CONECT   10   17   49                                                       
CONECT   11   19   50                                                       
CONECT   12    1   21   32                                                  
CONECT   13    2   21   33                                                  
CONECT   14    3    4    9                                                  
CONECT   15    5    6   32                                                  
CONECT   16    9   23   37                                                  
CONECT   17   10   23   38                                                  
CONECT   18    7   28   52                                                  
CONECT   19   11   24   51                                                  
CONECT   20    8   39   40                                                  
CONECT   21   12   13   34                                                  
CONECT   22   26   27   34                                                  
CONECT   23   16   17   41                                                  
CONECT   24   19   25   42                                                  
CONECT   25   24   29   43                                                  
CONECT   26   22   33   35                                                  
CONECT   27   22   36   44                                                  
CONECT   28   18   45   46                                                  
CONECT   29   25   49   51                                                  
CONECT   30   31   35   36                                                  
CONECT   31   30                                                            
CONECT   32   12   15                                                       
CONECT   33   13   26                                                       
CONECT   34   21   22                                                       
CONECT   35   26   30                                                       
CONECT   36   27   30                                                       
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   28                                                            
CONECT   47   53                                                            
CONECT   48   53                                                            
CONECT   49   10   29                                                       
CONECT   50   11   53                                                       
CONECT   51   19   29                                                       
CONECT   52   18   53                                                       
CONECT   53   47   48   50   52                                             
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0060403
HETATM    1  C1  UNL     1      -9.250  -1.606   1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.474  -0.347   1.360  1.00  0.00           C  
HETATM    3  N1  UNL     1      -9.448   0.628   1.816  1.00  0.00           N  
HETATM    4  C3  UNL     1     -10.260   1.361   0.911  1.00  0.00           C  
HETATM    5  N2  UNL     1     -11.333   2.059   1.320  1.00  0.00           N  
HETATM    6  C4  UNL     1     -12.105   2.757   0.458  1.00  0.00           C  
HETATM    7  N3  UNL     1     -13.148   3.435   0.855  1.00  0.00           N  
HETATM    8  N4  UNL     1     -11.763   2.733  -0.841  1.00  0.00           N  
HETATM    9  C5  UNL     1     -10.693   2.044  -1.290  1.00  0.00           C  
HETATM   10  O1  UNL     1     -10.350   2.029  -2.643  1.00  0.00           O  
HETATM   11  C6  UNL     1      -9.900   1.330  -0.421  1.00  0.00           C  
HETATM   12  N5  UNL     1      -8.752   0.579  -0.833  1.00  0.00           N  
HETATM   13  C7  UNL     1      -7.753   0.094   0.094  1.00  0.00           C  
HETATM   14  C8  UNL     1      -6.680   1.097   0.391  1.00  0.00           C  
HETATM   15  C9  UNL     1      -7.223   2.348   1.042  1.00  0.00           C  
HETATM   16  N6  UNL     1      -5.653   0.495   1.191  1.00  0.00           N  
HETATM   17  C10 UNL     1      -4.817  -0.522   0.641  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.048  -1.275   1.541  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.229  -2.252   1.062  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.133  -2.525  -0.279  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.247  -3.581  -0.768  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.891  -3.113  -1.160  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.123  -4.193  -1.617  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.094  -2.438  -0.077  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.749  -1.320   0.456  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.193  -1.952  -0.726  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.838  -3.060  -1.261  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.084  -1.246   0.270  1.00  0.00           C  
HETATM   29  O5  UNL     1       3.234  -0.819  -0.399  1.00  0.00           O  
HETATM   30  C19 UNL     1       4.119  -0.165   0.451  1.00  0.00           C  
HETATM   31  O6  UNL     1       5.365  -0.745   0.283  1.00  0.00           O  
HETATM   32  C20 UNL     1       5.802  -0.382  -0.979  1.00  0.00           C  
HETATM   33  C21 UNL     1       7.273   0.052  -0.930  1.00  0.00           C  
HETATM   34  O7  UNL     1       7.726   0.429  -2.171  1.00  0.00           O  
HETATM   35  P1  UNL     1       9.326   0.925  -2.165  1.00  0.00           P  
HETATM   36  O8  UNL     1      10.142  -0.101  -2.935  1.00  0.00           O  
HETATM   37  O9  UNL     1       9.537   2.406  -2.952  1.00  0.00           O  
HETATM   38  O10 UNL     1       9.912   1.108  -0.578  1.00  0.00           O  
HETATM   39  C22 UNL     1      10.917   0.177  -0.324  1.00  0.00           C  
HETATM   40  C23 UNL     1      12.252   0.882  -0.089  1.00  0.00           C  
HETATM   41  C24 UNL     1      12.153   1.816   1.105  1.00  0.00           C  
HETATM   42  C25 UNL     1      11.119   2.866   0.901  1.00  0.00           C  
HETATM   43  O11 UNL     1      11.217   3.588  -0.115  1.00  0.00           O  
HETATM   44  O12 UNL     1      10.062   3.077   1.771  1.00  0.00           O  
HETATM   45  C26 UNL     1      10.540  -0.623   0.852  1.00  0.00           C  
HETATM   46  O13 UNL     1       9.466  -0.401   1.459  1.00  0.00           O  
HETATM   47  O14 UNL     1      11.358  -1.635   1.311  1.00  0.00           O  
HETATM   48  C27 UNL     1       5.017   0.833  -1.429  1.00  0.00           C  
HETATM   49  O15 UNL     1       3.989   0.508  -2.317  1.00  0.00           O  
HETATM   50  C28 UNL     1       4.413   1.245  -0.077  1.00  0.00           C  
HETATM   51  O16 UNL     1       3.288   1.996  -0.224  1.00  0.00           O  
HETATM   52  C29 UNL     1      -3.884  -1.792  -1.183  1.00  0.00           C  
HETATM   53  C30 UNL     1      -4.718  -0.795  -0.687  1.00  0.00           C  
HETATM   54  H1  UNL     1      -8.737  -2.147   0.165  1.00  0.00           H  
HETATM   55  H2  UNL     1     -10.246  -1.348   0.630  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.312  -2.277   1.884  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.720  -0.562   2.136  1.00  0.00           H  
HETATM   58  H5  UNL     1      -9.559   0.801   2.849  1.00  0.00           H  
HETATM   59  H6  UNL     1     -11.618   2.091   2.333  1.00  0.00           H  
HETATM   60  H7  UNL     1     -13.351   3.406   1.877  1.00  0.00           H  
HETATM   61  H8  UNL     1     -10.868   1.417  -3.270  1.00  0.00           H  
HETATM   62  H9  UNL     1      -8.657   0.384  -1.858  1.00  0.00           H  
HETATM   63  H10 UNL     1      -7.303  -0.808  -0.354  1.00  0.00           H  
HETATM   64  H11 UNL     1      -6.259   1.424  -0.586  1.00  0.00           H  
HETATM   65  H12 UNL     1      -7.679   2.185   2.017  1.00  0.00           H  
HETATM   66  H13 UNL     1      -7.843   2.870   0.305  1.00  0.00           H  
HETATM   67  H14 UNL     1      -6.323   3.005   1.230  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.481   0.784   2.193  1.00  0.00           H  
HETATM   69  H16 UNL     1      -4.117  -1.070   2.607  1.00  0.00           H  
HETATM   70  H17 UNL     1      -2.639  -2.833   1.750  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.231  -4.469  -0.097  1.00  0.00           H  
HETATM   72  H19 UNL     1      -2.729  -3.984  -1.716  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.014  -2.370  -1.994  1.00  0.00           H  
HETATM   74  H21 UNL     1       0.161  -4.039  -2.546  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.104  -3.116   0.780  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.148  -0.764  -0.280  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.877  -1.251  -1.540  1.00  0.00           H  
HETATM   78  H25 UNL     1       1.948  -3.790  -0.633  1.00  0.00           H  
HETATM   79  H26 UNL     1       2.407  -1.969   1.050  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.603  -0.417   0.776  1.00  0.00           H  
HETATM   81  H28 UNL     1       3.765  -0.123   1.490  1.00  0.00           H  
HETATM   82  H29 UNL     1       5.681  -1.260  -1.642  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.459   0.775  -0.138  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.834  -0.896  -0.665  1.00  0.00           H  
HETATM   85  H32 UNL     1       8.938   3.101  -2.592  1.00  0.00           H  
HETATM   86  H33 UNL     1      11.059  -0.427  -1.240  1.00  0.00           H  
HETATM   87  H34 UNL     1      12.989   0.099   0.168  1.00  0.00           H  
HETATM   88  H35 UNL     1      12.497   1.472  -0.978  1.00  0.00           H  
HETATM   89  H36 UNL     1      12.071   1.280   2.050  1.00  0.00           H  
HETATM   90  H37 UNL     1      13.136   2.365   1.114  1.00  0.00           H  
HETATM   91  H38 UNL     1       9.722   3.976   2.075  1.00  0.00           H  
HETATM   92  H39 UNL     1      11.021  -2.597   1.157  1.00  0.00           H  
HETATM   93  H40 UNL     1       5.611   1.622  -1.879  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.977  -0.434  -2.586  1.00  0.00           H  
HETATM   95  H42 UNL     1       5.213   1.687   0.539  1.00  0.00           H  
HETATM   96  H43 UNL     1       3.282   2.361  -1.150  1.00  0.00           H  
HETATM   97  H44 UNL     1      -3.832  -1.977  -2.244  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.316  -0.188  -1.387  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   13   57
CONECT    3    4   58
CONECT    4    5   11   11
CONECT    5    6   59
CONECT    6    7    7    8
CONECT    7   60
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   61
CONECT   11   12
CONECT   12   13   62
CONECT   13   14   63
CONECT   14   15   16   64
CONECT   15   65   66   67
CONECT   16   17   68
CONECT   17   18   18   53
CONECT   18   19   69
CONECT   19   20   20   70
CONECT   20   21   52
CONECT   21   22   71   72
CONECT   22   23   24   73
CONECT   23   74
CONECT   24   25   26   75
CONECT   25   76
CONECT   26   27   28   77
CONECT   27   78
CONECT   28   29   79   80
CONECT   29   30
CONECT   30   31   50   81
CONECT   31   32
CONECT   32   33   48   82
CONECT   33   34   83   84
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37   85
CONECT   38   39
CONECT   39   40   45   86
CONECT   40   41   87   88
CONECT   41   42   89   90
CONECT   42   43   43   44
CONECT   44   91
CONECT   45   46   46   47
CONECT   47   92
CONECT   48   49   50   93
CONECT   49   94
CONECT   50   51   95
CONECT   51   96
CONECT   52   53   53   97
CONECT   53   98
END

HMDB0060403
     RDKit          3D
5,6,7,8-Tetrahydromethanopterin
 98101  0  0  0  0  0  0  0  0999 V2000
   -9.2495   -1.6063    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4740   -0.3468    1.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4482    0.6283    1.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2596    1.3612    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3328    2.0587    1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055    2.7573    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1484    3.4350    0.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7632    2.7334   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6930    2.0444   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3499    2.0286   -2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004    1.3299   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7522    0.5788   -0.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    0.0940    0.0943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6796    1.0969    0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2227    2.3482    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527    0.4951    1.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -0.5223    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -1.2754    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -2.2523    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -2.5251   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -3.5809   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -3.1135   -1.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228   -4.1927   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -2.4381   -0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7486   -1.3204    0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -1.9521   -0.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8380   -3.0596   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.2465    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.8189   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -0.1652    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3648   -0.7450    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -0.3816   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2728    0.0522   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    0.4287   -2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258    0.9248   -2.1651 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.1424   -0.1006   -2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5365    2.4056   -2.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124    1.1080   -0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    0.1772   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2522    0.8823   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    1.8158    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187    2.8655    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2175    3.5882   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    3.0774    1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -0.6230    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664   -0.4012    1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3578   -1.6348    1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.8328   -1.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9890    0.5076   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.2450   -0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2879    1.9959   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.7918   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.7951   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7365   -2.1465    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2456   -1.3476    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3120   -2.2767    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7203   -0.5618    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5595    0.8013    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6179    2.0911    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3508    3.4058    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8684    1.4167   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6565    0.3836   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -0.8077   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    1.4243   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    2.1850    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8432    2.8699    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234    3.0047    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    0.7844    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -1.0697    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.8327    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -4.4692   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -3.9844   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.3697   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -4.0386   -2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -3.1157    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.7645   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -1.2511   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -3.7898   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.9685    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.4170    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.1233    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -1.2605   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594    0.7751   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342   -0.8956   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382    3.1013   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   -0.4270   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9887    0.0994    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    1.4722   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0708    1.2799    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1364    2.3651    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    3.9764    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -2.5966    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    1.6216   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.4339   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.6869    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    2.3609   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.9770   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   -0.1876   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 32 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  2  0
 13  2  1  0
 53 17  1  0
 11  4  2  0
 50 30  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
  3 58  1  0
  5 59  1  0
  7 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  6
 14 64  1  6
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  6
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  1
 32 82  1  6
 33 83  1  0
 33 84  1  0
 37 85  1  0
 39 86  1  6
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  6
 49 94  1  0
 50 95  1  1
 51 96  1  0
 52 97  1  0
 53 98  1  0
M  END

Synonyms

Value	Source
1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol	ChEBI
H4MPT	ChEBI
Tetrahydromethanopterin	ChEBI
THMPT	Kegg
1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-a-D-ribofuranosyl}-D-ribitol	Generator
1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-α-D-ribofuranosyl}-D-ribitol	Generator

Molecular Formula

C₃₀H₄₅N₆O₁₆P

Average Mass

776.6827

Monoisotopic Mass

776.262965934

IUPAC Name

(2S)-2-[({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

Traditional Name

(2S)-2-({[(2R,3S,4R,5S)-3,4-dihydroxy-5-{[(2R,3S,4S)-2,3,4-trihydroxy-5-(4-{[(1R)-1-[(6S,7S)-4-hydroxy-2-imino-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](NC1=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)C=C1)[C@@H]1NC2=C(N[C@H]1C)NC(=N)N=C2O

InChI Identifier

InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1

InChI Key

SCBIBGUJSMHIAI-LHIIQLEZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Pterin
Glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Pteridine
Aniline or substituted anilines
Phenylalkylamine
Pyrimidone
Aminopyrimidine
Secondary aliphatic/aromatic amine
Sugar acid
Dialkyl phosphate
Dicarboxylic acid or derivatives
Fatty acyl
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Amino acid or derivatives
Secondary alcohol
Amino acid
Oxacycle
Polyol
Organoheterocyclic compound
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Amine
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydromethanopterin (CHEBI:17321 )
Coenzymes (C01217 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-5.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	354.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	198.53 m³·mol⁻¹	ChemAxon
Polarizability	73.99 Å³	ChemAxon
Number of Rings	4	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_1_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-1811011900-2412775d3b69d66421e5	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-5269630600-4b14907da135dddfda37	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-9720010000-77bc0665e8cbb981dabf	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-1119400800-2b2e1d922403fefb3ac2	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-3179101300-a0c3644acef6f4692310	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9230000000-08044b09315fd12dd4fc	2017-10-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

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
MMDBp0192412	Serine hydroxymethyltransferase, mitochondrial	Enzyme	P34897	Homo sapiens
MMDBp0192414	Serine hydroxymethyltransferase, cytosolic	Enzyme	P34896	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0008455	Mesna	5,6,7,8-Tetrahydromethanopterin	Not Available		VMH	30371894

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	Microbial Links
Archaea	Thaumarchaeota	1	Metabolic reconstruction
Archaea	Euryarchaeota	6	Metabolic reconstruction
Bacteria	Proteobacteria	3
Archaea/Archaea	Euryarchaeota	25	Metabolic reconstruction
Bacteria	Planctomycetes	1

Exposure Sources

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

HMDB0060403

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01217

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5462234

PDB ID

Not Available

ChEBI ID

17321

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for 5,6,7,8-Tetrahydromethanopterin (MMDBc0049856)

MOL for #<Metabolite:0x0000556b6aec1f50>

3D MOL for #<Metabolite:0x0000556b6aec1f50>

3D SDF for #<Metabolite:0x0000556b6aec1f50>

3D-SDF for #<Metabolite:0x0000556b6aec1f50>

PDB for #<Metabolite:0x0000556b6aec1f50>

3D PDB for #<Metabolite:0x0000556b6aec1f50>

SMILES for #<Metabolite:0x0000556b6aec1f50>

INCHI for #<Metabolite:0x0000556b6aec1f50>

Structure for #<Metabolite:0x0000556b6aec1f50>

3D Structure for #<Metabolite:0x0000556b6aec1f50>