MiMeDB: Showing metabocard for Mo-molybdopterin guanine dinucleotide (MMDBc0054566)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:55 UTC

Update Date

2022-08-12 20:09:01 UTC

Metabolite ID

MMDBc0054566

Metabolite Identification

Common Name

Mo-molybdopterin guanine dinucleotide

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005191516172D          

 52 58  0  0  0  0            999 V2000
   -0.2957    4.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    3.9227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9096    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    4.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    5.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    6.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    5.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    4.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6547    4.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    4.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    4.6013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    5.4218    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    5.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    5.5933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    3.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083    2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.9183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7185    2.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.0726    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.3275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9296   -2.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -3.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6600   -3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0073   -3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -2.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0073   -1.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -5.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -5.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -5.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -6.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    3.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 22 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  CHG  2  26  -1  30  -1
M  END


  Mrv1533005191516172D          

 52 58  0  0  0  0            999 V2000
   -0.2957    4.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    3.9227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9096    3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    4.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    5.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    6.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997    5.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    4.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6547    4.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112    4.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    4.6013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    5.4218    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    5.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    5.5933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    3.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083    2.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.9183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7185    2.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.0726    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.3275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9296   -2.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -3.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6600   -3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0073   -3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -2.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0073   -1.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -4.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -5.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -5.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -5.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -6.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    3.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 22 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  CHG  2  26  -1  30  -1
M  END
> <DATABASE_ID>
MMDBc0054566

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-4/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1

> <INCHI_KEY>
RQPREYSMTBNTJA-JNXJJIQFSA-J

> <FORMULA>
C20H22MoN10O15P2S2

> <MOLECULAR_WEIGHT>
864.47

> <EXACT_MASS>
865.924779

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
66.47341112858834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl]methyl ({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-4.45288090354614

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2732641724451037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9208833087596773

> <JCHEM_PKA_STRONGEST_BASIC>
1.0135173724025557

> <JCHEM_POLAR_SURFACE_AREA>
377.8499999999999

> <JCHEM_REFRACTIVITY>
169.52569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl]methyl {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-15         0                                  
HETATM    1  H   UNK     0      -0.552   7.643   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -2.058   7.322   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.565   7.002   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.595   8.147   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.101   7.826   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.132   8.971   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.638   8.651   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -6.656  10.435   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.150  10.756   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.674  12.220   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.119   9.611   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.613   9.931   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.582   8.787   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -3.089   8.467   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -0.076   9.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.954   7.963   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       2.361   8.589   0.000  0.00  0.00           S+0
HETATM   18 Mo   UNK     0       2.200  10.121   0.000  0.00  0.00          Mo+0
HETATM   19  O   UNK     0       3.740  10.121   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.361  11.652   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       0.694  10.441   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       0.478   6.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.509   5.354   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.033   3.889   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0       2.063   2.745   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       0.919   1.714   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0       3.208   3.775   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.094   1.600   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       2.618   0.136   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       1.153   0.611   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       4.083  -0.340   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.142  -1.329   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.173  -2.473   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.697  -3.938   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.602  -5.184   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.697  -6.430   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.232  -5.954   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.014  -6.859   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.232  -4.414   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.014  -3.509   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       3.173  -7.894   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.267  -9.140   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.173 -10.386   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.637  -9.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.637  -8.370   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       5.971  -7.600   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       7.304  -8.370   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       8.638  -7.600   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       7.304  -9.910   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       5.971 -10.680   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.971 -12.220   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.028   6.178   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   52                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   15                                                       
CONECT   22   16   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   34   40                                                  
CONECT   40   39                                                            
CONECT   41   36   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   41   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44   51                                                  
CONECT   51   50                                                            
CONECT   52   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

Synonyms

Value	Source
mo-Molybdopterin guanine dinucleotide	ChEBI
MoO2-molybdopterin guanine dinucleotide(2-)	ChEBI

Molecular Formula

C₂₀H₂₂MoN₁₀O₁₅P₂S₂

Average Mass

864.47

Monoisotopic Mass

865.924779

IUPAC Name

[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl]methyl ({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

[(1R,10R,16R)-5-amino-7,13,13-trioxo-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,11(15)-trien-16-yl]methyl {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3

InChI Identifier

InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-4/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1

InChI Key

RQPREYSMTBNTJA-JNXJJIQFSA-J

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as molybdopterin dinucleotides. These are a dinucleotide that is made up of a molybdopterin and a purine or pyrimidine base linked to each other through a phosphate chain.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Molybdopterin dinucleotides

Sub Class

Not Available

Direct Parent

Molybdopterin dinucleotides

Alternative Parents

Substituents

Molybdopterin dinucleotide
Purine ribonucleoside diphosphate
Molybdopterin
Purine ribonucleoside monophosphate
Pyranopterin
Pentose phosphate
Pentose-5-phosphate
Pterin
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Pteridine
Purine
Imidazopyrimidine
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Pyran
Azole
Vinylogous amide
Oxolane
Heteroaromatic compound
Imidazole
Secondary alcohol
1,2-diol
Secondary amine
Organoheterocyclic compound
Oxacycle
Azacycle
Organic transition metal salt
Organic salt
Organosulfur compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Primary amine
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:71310 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	11.6 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-4.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	1.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	377.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.53 m³·mol⁻¹	ChemAxon
Polarizability	66.47 Å³	ChemAxon
Number of Rings	7	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

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	Hosts and Body Sites
Bacteria	Proteobacteria	128	Human ; Sheep ; Pig ; Human feces; Chicken
Bacteria	Firmicutes	48	Human feces; Human ; Cattle
Bacteria	Aquificae	2
Bacteria	Chloroflexi	1
Bacteria	Deinococcus-thermus	1
Bacteria	Bacteroidetes	1
Archaea/Archaea	Euryarchaeota	11
Bacteria	Actinobacteria	11	Human ; Cattle
Bacteria	Cyanobacteria	4
Bacteria	Verrucomicrobia	1
Bacteria	Planctomycetes	1
Bacteria	nah	1
Archaea/Archaea	nah	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

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

28533525

KEGG Compound ID

Not Available

BioCyc ID

CPD-582

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70680332

PDB ID

Not Available

ChEBI ID

71310

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Mo-molybdopterin guanine dinucleotide (MMDBc0054566)

MOL for #<Metabolite:0x00007fecec00c810>

3D MOL for #<Metabolite:0x00007fecec00c810>

3D SDF for #<Metabolite:0x00007fecec00c810>

3D-SDF for #<Metabolite:0x00007fecec00c810>

PDB for #<Metabolite:0x00007fecec00c810>

3D PDB for #<Metabolite:0x00007fecec00c810>

SMILES for #<Metabolite:0x00007fecec00c810>

INCHI for #<Metabolite:0x00007fecec00c810>

Structure for #<Metabolite:0x00007fecec00c810>

3D Structure for #<Metabolite:0x00007fecec00c810>