MiMeDB: Showing metabocard for 5,10-Methylenetetrahydromethanopterin (MMDBc0049857)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:44:54 UTC

Update Date

2024-04-30 20:39:36 UTC

Metabolite ID

MMDBc0049857

Metabolite Identification

Common Name

5,10-Methylenetetrahydromethanopterin

Description

5,10-Methylenetetrahydromethanopterin belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. 5,10-Methylenetetrahydromethanopterin is an extremely strong basic compound (based on its pKa). 5,10-Methylenetetrahydromethanopterin exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv0541 05161317592D          

 54 58  0  0  0  0            999 V2000
  -11.8121   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1941   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8399    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1255   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8399   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4110    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3551   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3996   -1.6256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0225   -1.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1255   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2676   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6128    1.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8185    0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7387    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5746   -1.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5746   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2310    1.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0379    1.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3996   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1621   -3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    2.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3996   -4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8121   -5.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8121   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8121   -3.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5746   -4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2689   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1621   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    2.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    1.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3371   -3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    3.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937    1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.0745    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
 13  1  1  1  0  0  0
 14  2  1  1  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  1  0  0  0
 21  8  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  2  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 30 26  1  0  0  0  0
 32 31  2  0  0  0  0
 33 13  1  0  0  0  0
 33 27  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 28  2  0  0  0  0
 35 31  1  0  0  0  0
 36 12  1  0  0  0  0
 36 14  1  0  0  0  0
 36 16  1  0  0  0  0
 37 12  1  0  0  0  0
 22 37  1  6  0  0  0
 37 23  1  0  0  0  0
 17 38  1  1  0  0  0
 18 39  1  1  0  0  0
 40 21  2  0  0  0  0
 41 21  1  0  0  0  0
 24 42  1  6  0  0  0
 25 43  1  6  0  0  0
 26 44  1  6  0  0  0
 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 29  1  0  0  0  0
 50 10  1  0  0  0  0
 30 50  1  6  0  0  0
 51 11  1  0  0  0  0
 52 20  1  0  0  0  0
 52 30  1  0  0  0  0
 19 53  1  6  0  0  0
 54 48  1  0  0  0  0
 54 49  2  0  0  0  0
 54 51  1  0  0  0  0
 54 53  1  0  0  0  0
M  END

HMDB0060401
     RDKit          3D
5,10-Methylenetetrahydromethanopterin
 99103  0  0  0  0  0  0  0  0999 V2000
   -9.5077    3.5269    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2621    2.3682   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5264    1.7981   -0.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8126    0.4098   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0156   -0.1011   -0.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2612   -1.4233   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4520   -1.8763   -1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2107   -2.2723   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9729   -1.7912   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8783   -2.6556   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7196   -0.4392   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164    0.0876   -0.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -0.4749   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    0.5175   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    0.0739    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.4404    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.0583    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -0.9150    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.4549    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.5589    0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0149    0.6993    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.5782   -0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2237   -1.8812   -1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    0.3275   -1.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8418    0.3591   -2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -0.2383   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.2187    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.7279    0.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1221    0.2157    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -0.5611    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9648   -1.1424   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -0.1462   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -0.8218   -2.1583 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6408   -2.1427   -2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.2226   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919   -1.0958   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    0.0064   -1.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9293   -0.3904    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177    0.6672    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8438    1.8786    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    2.0034    0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    2.9505    1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617    0.4724   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    1.4668   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -0.1464   -3.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.7154    1.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5764   -1.4507    3.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -1.8227    1.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3326   -1.7101    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -1.2693   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.7989   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.7875   -0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2495    2.7754    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2886    1.4011    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9329   -1.4265   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7884    1.0974    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.2580    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -2.4899    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -1.4618    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.9657    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.3630    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.2014   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -2.4581   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    1.3300   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.1862   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.3449   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.2799   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -1.0931   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3646   -1.9022   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.3241   -4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7381    0.7905   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2852    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -0.6855    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    0.9549    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636    0.1882    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.7447    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7907   -1.0676   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.6252    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.9321    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.8382    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.7660    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.9534   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.0937   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291    2.1339   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    3.8215    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    2.7765    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    2.5663    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.2959    1.4121 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
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 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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M  END


  Mrv0541 05161317592D          

 54 58  0  0  0  0            999 V2000
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  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
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 17 38  1  1  0  0  0
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 54 51  1  0  0  0  0
 54 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049857

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1[C@H]2[C@H](C)NC3=C(N2CN1C1=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(O)=NC(=N)N3

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1

> <INCHI_KEY>
GBMIGEWJAPFSQI-CAFBYHECSA-N

> <FORMULA>
C31H45N6O16P

> <MOLECULAR_WEIGHT>
788.6934

> <EXACT_MASS>
788.262965934

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
77.33803400100756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aR,7R)-1-hydroxy-3-imino-6,7-dimethyl-3H,4H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.7396847179975654

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.74890193780895

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4733867770134923

> <JCHEM_PKA_STRONGEST_BASIC>
15.00102769031135

> <JCHEM_POLAR_SURFACE_AREA>
336.95000000000005

> <JCHEM_REFRACTIVITY>
200.8980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aR,7R)-1-hydroxy-3-imino-6,7-dimethyl-4H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060401
     RDKit          3D
5,10-Methylenetetrahydromethanopterin
 99103  0  0  0  0  0  0  0  0999 V2000
   -9.5077    3.5269    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2621    2.3682   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5264    1.7981   -0.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8126    0.4098   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0156   -0.1011   -0.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2612   -1.4233   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4520   -1.8763   -1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4164    0.0876   -0.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -0.4749   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9293   -0.3904    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177    0.6672    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8438    1.8786    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    2.0034    0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    2.9505    1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0348   -0.1464   -3.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0796    1.3300   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.1862   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.3449   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.2799   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -1.0931   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    0.1023    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.6976    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -1.9022   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.3241   -4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7381    0.7905   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2852    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -0.6855    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    0.9549    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636    0.1882    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.7447    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7907   -1.0676   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.6252    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.9321    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.8382    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.7660    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.9534   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.0937   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291    2.1339   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    3.8215    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    2.7765    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    2.5663    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.2959    1.4121 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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
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 27 28  1  0
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 29 30  1  0
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 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  2  0
 43 45  1  0
 30 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 18 50  1  0
 50 51  2  0
 14 52  1  0
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 52 54  1  0
 54  2  1  0
 11  4  2  0
 54 12  1  0
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 48 28  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
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  5 60  1  0
  7 61  1  0
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 20 69  1  1
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 22 71  1  6
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 26 75  1  0
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 28 77  1  6
 30 78  1  1
 31 79  1  0
 31 80  1  0
 35 81  1  0
 37 82  1  1
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  1
 47 90  1  0
 48 91  1  6
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 50 93  1  0
 51 94  1  0
 52 95  1  6
 53 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  1
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     -22.049  -1.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.029  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.634   0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.301  -1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.968  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.634  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.409   2.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.314   4.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.967   0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.632   0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.004   0.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.463  -4.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.279  -3.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.709  -1.890   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.301  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.968  -1.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.633  -0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.966  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.877   3.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.528   1.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.846   4.014   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.739  -3.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.739  -5.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.300   0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.298   2.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.804   2.095   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.279  -5.702   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.969  -7.035   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.251   4.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.965   0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.279  -8.369   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0     -22.049  -9.703   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -22.049  -4.368   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -22.049  -7.035   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -19.739  -8.369   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -17.302  -2.516   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -18.969  -4.368   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -10.633  -1.746   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.966  -1.746   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.751   5.260   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.472   2.608   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.300   2.104   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.671   3.822   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.949   3.126   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -17.429  -7.035   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.719   4.658   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.156   5.743   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.280   0.474   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.602   3.537   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.299  -0.206   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.909   2.167   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.558  -0.063   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.972   1.845   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0       2.440   2.006   0.000  0.00  0.00           P+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5   15                                                       
CONECT    4    6   15                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    8   19                                                       
CONECT    8    7   21                                                       
CONECT    9   15   17                                                       
CONECT   10   18   50                                                       
CONECT   11   20   51                                                       
CONECT   12   36   37                                                       
CONECT   13    1   22   33                                                  
CONECT   14    2   22   36                                                  
CONECT   15    3    4    9                                                  
CONECT   16    5    6   36                                                  
CONECT   17    9   24   38                                                  
CONECT   18   10   24   39                                                  
CONECT   19    7   29   53                                                  
CONECT   20   11   25   52                                                  
CONECT   21    8   40   41                                                  
CONECT   22   13   14   37                                                  
CONECT   23   27   28   37                                                  
CONECT   24   17   18   42                                                  
CONECT   25   20   26   43                                                  
CONECT   26   25   30   44                                                  
CONECT   27   23   33   34                                                  
CONECT   28   23   35   45                                                  
CONECT   29   19   46   47                                                  
CONECT   30   26   50   52                                                  
CONECT   31   32   34   35                                                  
CONECT   32   31                                                            
CONECT   33   13   27                                                       
CONECT   34   27   31                                                       
CONECT   35   28   31                                                       
CONECT   36   12   14   16                                                  
CONECT   37   12   22   23                                                  
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   29                                                            
CONECT   48   54                                                            
CONECT   49   54                                                            
CONECT   50   10   30                                                       
CONECT   51   11   54                                                       
CONECT   52   20   30                                                       
CONECT   53   19   54                                                       
CONECT   54   48   49   51   53                                             
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0060401
HETATM    1  C1  UNL     1      -9.508   3.527   0.678  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.262   2.368  -0.262  1.00  0.00           C  
HETATM    3  N1  UNL     1     -10.526   1.798  -0.629  1.00  0.00           N  
HETATM    4  C3  UNL     1     -10.813   0.410  -0.701  1.00  0.00           C  
HETATM    5  N2  UNL     1     -12.016  -0.101  -0.910  1.00  0.00           N  
HETATM    6  C4  UNL     1     -12.261  -1.423  -0.976  1.00  0.00           C  
HETATM    7  N3  UNL     1     -13.452  -1.876  -1.182  1.00  0.00           N  
HETATM    8  N4  UNL     1     -11.211  -2.272  -0.818  1.00  0.00           N  
HETATM    9  C5  UNL     1      -9.973  -1.791  -0.604  1.00  0.00           C  
HETATM   10  O1  UNL     1      -8.878  -2.656  -0.439  1.00  0.00           O  
HETATM   11  C6  UNL     1      -9.720  -0.439  -0.536  1.00  0.00           C  
HETATM   12  N5  UNL     1      -8.416   0.088  -0.312  1.00  0.00           N  
HETATM   13  C7  UNL     1      -7.130  -0.475  -0.619  1.00  0.00           C  
HETATM   14  N6  UNL     1      -6.200   0.517  -0.016  1.00  0.00           N  
HETATM   15  C8  UNL     1      -4.916   0.074   0.413  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.299   0.440   1.581  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.026  -0.058   1.870  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.345  -0.915   1.030  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.008  -1.455   1.342  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.099  -0.559   0.786  1.00  0.00           C  
HETATM   21  O2  UNL     1      -0.015   0.699   1.344  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.119  -0.578  -0.704  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.224  -1.881  -1.159  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.128   0.328  -1.353  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.842   0.359  -2.759  1.00  0.00           O  
HETATM   26  C16 UNL     1       2.509  -0.238  -1.175  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.904  -0.219   0.132  1.00  0.00           O  
HETATM   28  C17 UNL     1       4.156  -0.728   0.342  1.00  0.00           C  
HETATM   29  O6  UNL     1       5.122   0.216   0.720  1.00  0.00           O  
HETATM   30  C18 UNL     1       6.199  -0.561   1.167  1.00  0.00           C  
HETATM   31  C19 UNL     1       6.965  -1.142  -0.010  1.00  0.00           C  
HETATM   32  O7  UNL     1       7.477  -0.146  -0.849  1.00  0.00           O  
HETATM   33  P1  UNL     1       8.300  -0.822  -2.158  1.00  0.00           P  
HETATM   34  O8  UNL     1       7.641  -2.143  -2.508  1.00  0.00           O  
HETATM   35  O9  UNL     1       8.253   0.223  -3.496  1.00  0.00           O  
HETATM   36  O10 UNL     1       9.892  -1.096  -1.743  1.00  0.00           O  
HETATM   37  C20 UNL     1      10.515   0.006  -1.153  1.00  0.00           C  
HETATM   38  C21 UNL     1      10.929  -0.390   0.222  1.00  0.00           C  
HETATM   39  C22 UNL     1      11.618   0.667   1.019  1.00  0.00           C  
HETATM   40  C23 UNL     1      10.844   1.879   1.271  1.00  0.00           C  
HETATM   41  O11 UNL     1       9.662   2.003   0.872  1.00  0.00           O  
HETATM   42  O12 UNL     1      11.381   2.951   1.968  1.00  0.00           O  
HETATM   43  C24 UNL     1      11.662   0.472  -1.988  1.00  0.00           C  
HETATM   44  O13 UNL     1      12.335   1.467  -1.626  1.00  0.00           O  
HETATM   45  O14 UNL     1      12.035  -0.146  -3.172  1.00  0.00           O  
HETATM   46  C25 UNL     1       5.610  -1.715   1.921  1.00  0.00           C  
HETATM   47  O15 UNL     1       5.576  -1.451   3.292  1.00  0.00           O  
HETATM   48  C26 UNL     1       4.216  -1.823   1.325  1.00  0.00           C  
HETATM   49  O16 UNL     1       3.333  -1.710   2.398  1.00  0.00           O  
HETATM   50  C27 UNL     1      -2.988  -1.269  -0.141  1.00  0.00           C  
HETATM   51  C28 UNL     1      -4.232  -0.799  -0.453  1.00  0.00           C  
HETATM   52  C29 UNL     1      -6.853   1.788  -0.048  1.00  0.00           C  
HETATM   53  C30 UNL     1      -6.250   2.775   0.874  1.00  0.00           C  
HETATM   54  C31 UNL     1      -8.289   1.401   0.321  1.00  0.00           C  
HETATM   55  H1  UNL     1      -9.193   3.232   1.716  1.00  0.00           H  
HETATM   56  H2  UNL     1      -9.031   4.456   0.368  1.00  0.00           H  
HETATM   57  H3  UNL     1     -10.593   3.708   0.733  1.00  0.00           H  
HETATM   58  H4  UNL     1      -8.784   2.818  -1.175  1.00  0.00           H  
HETATM   59  H5  UNL     1     -11.332   2.430  -0.872  1.00  0.00           H  
HETATM   60  H6  UNL     1     -12.810   0.569  -1.029  1.00  0.00           H  
HETATM   61  H7  UNL     1     -14.220  -1.186  -1.297  1.00  0.00           H  
HETATM   62  H8  UNL     1      -9.066  -3.539  -0.002  1.00  0.00           H  
HETATM   63  H9  UNL     1      -6.933  -1.427  -0.134  1.00  0.00           H  
HETATM   64  H10 UNL     1      -6.875  -0.472  -1.687  1.00  0.00           H  
HETATM   65  H11 UNL     1      -4.788   1.097   2.300  1.00  0.00           H  
HETATM   66  H12 UNL     1      -2.583   0.258   2.798  1.00  0.00           H  
HETATM   67  H13 UNL     1      -0.901  -2.490   0.957  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.876  -1.462   2.443  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.077  -0.966   1.161  1.00  0.00           H  
HETATM   70  H16 UNL     1      -0.366   1.363   0.725  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.899  -0.201  -1.043  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.773  -2.458  -0.572  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.080   1.330  -0.929  1.00  0.00           H  
HETATM   74  H20 UNL     1       0.313   1.186  -2.884  1.00  0.00           H  
HETATM   75  H21 UNL     1       3.178   0.345  -1.849  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.467  -1.280  -1.597  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.513  -1.093  -0.669  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.844   0.102   1.773  1.00  0.00           H  
HETATM   79  H25 UNL     1       7.873  -1.698   0.351  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.365  -1.902  -0.541  1.00  0.00           H  
HETATM   81  H27 UNL     1       8.141  -0.324  -4.334  1.00  0.00           H  
HETATM   82  H28 UNL     1       9.738   0.791  -1.091  1.00  0.00           H  
HETATM   83  H29 UNL     1      11.592  -1.285   0.219  1.00  0.00           H  
HETATM   84  H30 UNL     1      10.011  -0.686   0.773  1.00  0.00           H  
HETATM   85  H31 UNL     1      12.613   0.955   0.616  1.00  0.00           H  
HETATM   86  H32 UNL     1      11.864   0.188   2.014  1.00  0.00           H  
HETATM   87  H33 UNL     1      12.125   2.745   2.624  1.00  0.00           H  
HETATM   88  H34 UNL     1      11.791  -1.068  -3.460  1.00  0.00           H  
HETATM   89  H35 UNL     1       6.179  -2.625   1.696  1.00  0.00           H  
HETATM   90  H36 UNL     1       6.360  -0.932   3.589  1.00  0.00           H  
HETATM   91  H37 UNL     1       4.028  -2.838   0.896  1.00  0.00           H  
HETATM   92  H38 UNL     1       3.146  -0.766   2.619  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.502  -1.953  -0.856  1.00  0.00           H  
HETATM   94  H40 UNL     1      -4.728  -1.094  -1.393  1.00  0.00           H  
HETATM   95  H41 UNL     1      -6.829   2.134  -1.116  1.00  0.00           H  
HETATM   96  H42 UNL     1      -6.642   3.822   0.688  1.00  0.00           H  
HETATM   97  H43 UNL     1      -5.165   2.777   0.766  1.00  0.00           H  
HETATM   98  H44 UNL     1      -6.523   2.566   1.919  1.00  0.00           H  
HETATM   99  H45 UNL     1      -8.389   1.296   1.412  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   54   58
CONECT    3    4   59
CONECT    4    5   11   11
CONECT    5    6   60
CONECT    6    7    7    8
CONECT    7   61
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   62
CONECT   11   12
CONECT   12   13   54
CONECT   13   14   63   64
CONECT   14   15   52
CONECT   15   16   16   51
CONECT   16   17   65
CONECT   17   18   18   66
CONECT   18   19   50
CONECT   19   20   67   68
CONECT   20   21   22   69
CONECT   21   70
CONECT   22   23   24   71
CONECT   23   72
CONECT   24   25   26   73
CONECT   25   74
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   48   77
CONECT   29   30
CONECT   30   31   46   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35   81
CONECT   36   37
CONECT   37   38   43   82
CONECT   38   39   83   84
CONECT   39   40   85   86
CONECT   40   41   41   42
CONECT   42   87
CONECT   43   44   44   45
CONECT   45   88
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   91
CONECT   49   92
CONECT   50   51   51   93
CONECT   51   94
CONECT   52   53   54   95
CONECT   53   96   97   98
CONECT   54   99
END

HMDB0060401
     RDKit          3D
5,10-Methylenetetrahydromethanopterin
 99103  0  0  0  0  0  0  0  0999 V2000
   -9.5077    3.5269    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2621    2.3682   -0.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5264    1.7981   -0.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8126    0.4098   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0156   -0.1011   -0.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2612   -1.4233   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4520   -1.8763   -1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2107   -2.2723   -0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9729   -1.7912   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8783   -2.6556   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7196   -0.4392   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164    0.0876   -0.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -0.4749   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    0.5175   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    0.0739    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.4404    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.0583    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -0.9150    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.4549    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.5589    0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0149    0.6993    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.5782   -0.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2237   -1.8812   -1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    0.3275   -1.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8418    0.3591   -2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -0.2383   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.2187    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.7279    0.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1221    0.2157    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -0.5611    1.1673 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9648   -1.1424   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775   -0.1462   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001   -0.8218   -2.1583 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.6408   -2.1427   -2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    0.2226   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919   -1.0958   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5148    0.0064   -1.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9293   -0.3904    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177    0.6672    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8438    1.8786    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    2.0034    0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    2.9505    1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6617    0.4724   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    1.4668   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -0.1464   -3.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.7154    1.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5764   -1.4507    3.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -1.8227    1.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3326   -1.7101    2.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -1.2693   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -0.7989   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533    1.7875   -0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2495    2.7754    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2886    1.4011    0.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1929    3.2319    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0306    4.4558    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5930    3.7081    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7844    2.8182   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3324    2.4302   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8103    0.5692   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2201   -1.1861   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0656   -3.5392   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9329   -1.4265   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749   -0.4721   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    1.0974    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    0.2580    2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -2.4899    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -1.4618    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.9657    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.3630    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.2014   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -2.4581   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    1.3300   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.1862   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.3449   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.2799   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -1.0931   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    0.1023    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.6976    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -1.9022   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.3241   -4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7381    0.7905   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2852    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -0.6855    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    0.9549    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636    0.1882    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.7447    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7907   -1.0676   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.6252    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -0.9321    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.8382    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.7660    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.9534   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.0937   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8291    2.1339   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    3.8215    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    2.7765    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    2.5663    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889    1.2959    1.4121 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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 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  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  2  0
 43 45  1  0
 30 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 18 50  1  0
 50 51  2  0
 14 52  1  0
 52 53  1  0
 52 54  1  0
 54  2  1  0
 11  4  2  0
 54 12  1  0
 51 15  1  0
 48 28  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  6
  3 59  1  0
  5 60  1  0
  7 61  1  0
 10 62  1  0
 13 63  1  0
 13 64  1  0
 16 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  1
 21 70  1  0
 22 71  1  6
 23 72  1  0
 24 73  1  1
 25 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  6
 30 78  1  1
 31 79  1  0
 31 80  1  0
 35 81  1  0
 37 82  1  1
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 42 87  1  0
 45 88  1  0
 46 89  1  1
 47 90  1  0
 48 91  1  6
 49 92  1  0
 50 93  1  0
 51 94  1  0
 52 95  1  6
 53 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  1
M  END

Synonyms

Value	Source
N5,N10-Methylenetetrahydromethanopterin	ChEBI

Molecular Formula

C₃₁H₄₅N₆O₁₆P

Average Mass

788.6934

Monoisotopic Mass

788.262965934

IUPAC Name

(2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aR,7R)-1-hydroxy-3-imino-6,7-dimethyl-3H,4H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

Traditional Name

(2S)-2-({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aR,7R)-1-hydroxy-3-imino-6,7-dimethyl-4H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2[C@H](C)NC3=C(N2CN1C1=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(O)=NC(=N)N3

InChI Identifier

InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1

InChI Key

GBMIGEWJAPFSQI-CAFBYHECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Halopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Hydropyrimidine
Monosaccharide
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:40154 )
uridines (CHEBI:40154 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	336.95 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	200.9 m³·mol⁻¹	ChemAxon
Polarizability	77.34 Å³	ChemAxon
Number of Rings	5	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00e9-1801012900-abb53c97d149f62ba452	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ba-3119510400-d5f1f35eebd36ddbccc7	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-9602010000-00fd56ea443f78d11292	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ll-1119401700-c81357f57713199d1835	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3189101300-e8f2c03753d5529d6a0b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9230000000-79a90986e3be7575ee75	2017-10-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H 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

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
Archaea/Archaea	Euryarchaeota	20
Archaea	Euryarchaeota	4
Archaea/Archaea	nah	3
Bacteria	Proteobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	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

HMDB0060401

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

C04377

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440314

PDB ID

Not Available

ChEBI ID

16568

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 5,10-Methylenetetrahydromethanopterin (MMDBc0049857)

MOL for #<Metabolite:0x00007fecaa11b770>

3D MOL for #<Metabolite:0x00007fecaa11b770>

3D SDF for #<Metabolite:0x00007fecaa11b770>

3D-SDF for #<Metabolite:0x00007fecaa11b770>

PDB for #<Metabolite:0x00007fecaa11b770>

3D PDB for #<Metabolite:0x00007fecaa11b770>

SMILES for #<Metabolite:0x00007fecaa11b770>

INCHI for #<Metabolite:0x00007fecaa11b770>

Structure for #<Metabolite:0x00007fecaa11b770>

3D Structure for #<Metabolite:0x00007fecaa11b770>