MiMeDB: Showing metabocard for Tetrahydromethanopterin (MMDBc0009442)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:57:13 UTC

Update Date

2022-08-31 06:30:07 UTC

Metabolite ID

MMDBc0009442

Metabolite Identification

Common Name

Tetrahydromethanopterin

Description

tetrahydromethanopterin 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. Based on a literature review a significant number of articles have been published on tetrahydromethanopterin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103572D          

 64 67  0  0  1  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  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  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  0  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  2  0  0  0  0  0  0  0  0  0
   -0.5357   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -2.4795    0.0000 C   0  0  0  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  0  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
   -8.5737   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -2.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.1239    0.0000 H   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  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  1  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
 42 24  1  0  0  0  0
 43 25  1  0  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
 49 29  1  0  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  1  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
 12 54  1  1  0  0  0
 13 55  1  6  0  0  0
 16 56  1  1  0  0  0
 17 57  1  1  0  0  0
 18 58  1  1  0  0  0
 59 19  1  0  0  0  0
 21 60  1  1  0  0  0
 23 61  1  6  0  0  0
 62 24  1  0  0  0  0
 63 25  1  0  0  0  0
 64 29  1  0  0  0  0
M  END


  Mrv1652305152103572D          

 64 67  0  0  1  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  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  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  0  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  2  0  0  0  0  0  0  0  0  0
   -0.5357   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -2.4795    0.0000 C   0  0  0  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  0  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
   -8.5737   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -2.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -4.1239    0.0000 H   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  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  1  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
 42 24  1  0  0  0  0
 43 25  1  0  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
 49 29  1  0  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  1  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
 12 54  1  1  0  0  0
 13 55  1  6  0  0  0
 16 56  1  1  0  0  0
 17 57  1  1  0  0  0
 18 58  1  1  0  0  0
 59 19  1  0  0  0  0
 21 60  1  1  0  0  0
 23 61  1  6  0  0  0
 62 24  1  0  0  0  0
 63 25  1  0  0  0  0
 64 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009442

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(COC1([H])OC([H])(COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)C([H])(O)C1([H])O)[C@]([H])(O)[C@]([H])(O)CC1=CC=C(N[C@]([H])(C)[C@]2([H])NC3=C(NC(=N)N=C3O)N[C@@]2([H])C)C=C1

> <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-MQLZEDRSSA-N

> <FORMULA>
C30H45N6O16P

> <MOLECULAR_WEIGHT>
776.69

> <EXACT_MASS>
776.262966391

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.99088549632314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3,4-dihydroxy-5-{[(2S,3R,4R)-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>
-4.807384565621917

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.958950937756606

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6577591293223124

> <JCHEM_PKA_STRONGEST_BASIC>
5.91306274010456

> <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-{[(3,4-dihydroxy-5-{[(2S,3R,4R)-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

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -14.670 -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     -14.670  -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       1.302  -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     -14.670  -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      -1.260  -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
HETATM   54  H   UNK     0     -16.004 -12.320   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -17.338 -10.010   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.336  -5.390   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.668  -5.390   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.080  -2.387   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.609  -4.350   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -18.672 -12.320   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.002  -7.700   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.969  -3.111   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.944  -5.180   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.587  -7.698   0.000  0.00  0.00           H+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   54                                             
CONECT   13    2   21   33   55                                             
CONECT   14    3    4    9                                                  
CONECT   15    5    6   32                                                  
CONECT   16    9   23   37   56                                             
CONECT   17   10   23   38   57                                             
CONECT   18    7   28   52   58                                             
CONECT   19   11   24   51   59                                             
CONECT   20    8   39   40                                                  
CONECT   21   12   13   34   60                                             
CONECT   22   26   27   34                                                  
CONECT   23   16   17   41   61                                             
CONECT   24   19   25   42   62                                             
CONECT   25   24   29   43   63                                             
CONECT   26   22   33   35                                                  
CONECT   27   22   36   44                                                  
CONECT   28   18   45   46                                                  
CONECT   29   25   49   51   64                                             
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                                             
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₄₅N₆O₁₆P

Average Mass

776.69

Monoisotopic Mass

776.262966391

IUPAC Name

(2S)-2-({[(3,4-dihydroxy-5-{[(2S,3R,4R)-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-{[(3,4-dihydroxy-5-{[(2S,3R,4R)-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

[H][C@](O)(COC1([H])OC([H])(COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)C([H])(O)C1([H])O)[C@]([H])(O)[C@]([H])(O)CC1=CC=C(N[C@]([H])(C)[C@]2([H])NC3=C(NC(=N)N=C3O)N[C@@]2([H])C)C=C1

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-MQLZEDRSSA-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
Phenylalkylamine
Aniline or substituted anilines
Dialkyl phosphate
Aminopyrimidine
Secondary aliphatic/aromatic amine
Pyrimidone
Fatty acyl
Imidolactam
Benzenoid
Alkyl phosphate
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Lactam
Polyol
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Acetal
Primary amine
Carbonyl group
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-4.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.66	ChemAxon
pKa (Strongest Basic)	5.91	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

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea	Euryarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetrahydromethanopterin

METLIN ID

Not Available

PubChem Compound

139585581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Tetrahydromethanopterin (MMDBc0009442)

MOL for #<Metabolite:0x00007fdb4dc533b8>

3D MOL for #<Metabolite:0x00007fdb4dc533b8>

3D SDF for #<Metabolite:0x00007fdb4dc533b8>

3D-SDF for #<Metabolite:0x00007fdb4dc533b8>

PDB for #<Metabolite:0x00007fdb4dc533b8>

3D PDB for #<Metabolite:0x00007fdb4dc533b8>

SMILES for #<Metabolite:0x00007fdb4dc533b8>

INCHI for #<Metabolite:0x00007fdb4dc533b8>

Structure for #<Metabolite:0x00007fdb4dc533b8>

3D Structure for #<Metabolite:0x00007fdb4dc533b8>