MiMeDB: Showing metabocard for Cytidylyl molybdenum cofactor (MMDBc0052981)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:10:53 UTC

Update Date

2023-12-14 16:53:10 UTC

Metabolite ID

MMDBc0052981

Metabolite Identification

Common Name

Cytidylyl molybdenum cofactor

Description

Structure

MOL SDF PDB SMILES InChI

      
  Mrv1533005191513042D          

 49 54  0  0  0  0            999 V2000
   -2.3228    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    0.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.4974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -0.4976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -0.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025    0.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    1.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838    3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    3.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    1.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    1.1525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    2.1980    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    2.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286    0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -0.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    2.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422    4.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 37  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1 38  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 14 41  1  0  0  0  0
 41 43  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  2  0  0  0  0
 43 44  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 28 46  1  0  0  0  0
 27 47  1  0  0  0  0
 36 48  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 34 49  1  0  0  0  0
M  END

      
  Mrv1533005191513042D          

 49 54  0  0  0  0            999 V2000
   -2.3228    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    0.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.4974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -0.4976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -0.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025    0.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    1.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838    3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    3.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    1.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    1.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    1.1525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    2.1980    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    2.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286    0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -0.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    2.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422    4.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 37  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1 38  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 14 41  1  0  0  0  0
 41 43  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  2  0  0  0  0
 43 44  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 28 46  1  0  0  0  0
 27 47  1  0  0  0  0
 36 48  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 34 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0052981

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C12NC3=C(NC1([H])C1=C(S[Mo](=O)(=O)S1)C(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N8O13P2S2.Mo.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/p-2

> <INCHI_KEY>
KGCKMLSJAXDKBP-UHFFFAOYSA-L

> <FORMULA>
C19H24MoN8O15P2S2

> <MOLECULAR_WEIGHT>
826.46

> <EXACT_MASS>
827.933183

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
64.86559353764318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({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}methoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-3.208003085345641

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2735607404480493

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9267800590431774

> <JCHEM_PKA_STRONGEST_BASIC>
1.0514663733190077

> <JCHEM_POLAR_SURFACE_AREA>
345.58000000000004

> <JCHEM_REFRACTIVITY>
161.69280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy({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}methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAY-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAY-15         0                                  
HETATM    1  C   UNK     0      -4.336   2.152   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.670   1.382   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.670  -0.158   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.336  -0.928   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.002  -0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.002   1.382   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.668  -0.928   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.335  -0.158   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.335   1.382   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.668   2.152   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.999  -0.928   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.332  -0.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.333   1.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.999   2.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.666  -0.928   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.000  -0.158   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       6.333  -0.928   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       6.333  -2.468   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.667  -0.159   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       9.001  -0.929   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       9.001  -2.469   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.335  -0.159   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.668  -0.929   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.301   0.819   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.948   0.721   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.859   0.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.365  -0.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.135   1.063   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.105   2.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.698   1.581   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      14.425   3.713   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.890   4.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.210   5.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.065   6.726   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      13.601   6.250   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.280   4.744   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -7.003  -0.928   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -4.336   3.692   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      -0.351   3.146   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.366  -1.875   0.000  0.00  0.00           H+0
HETATM   41  S   UNK     0       0.999   3.692   0.000  0.00  0.00           S+0
HETATM   42  S   UNK     0       3.667   2.151   0.000  0.00  0.00           S+0
HETATM   43 Mo   UNK     0       3.106   4.103   0.000  0.00  0.00          Mo+0
HETATM   44  O   UNK     0       3.910   5.417   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.632   3.896   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.667   1.224   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.992  -1.678   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.816   4.268   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      15.385   8.232   0.000  0.00  0.00           N+0
CONECT    1    6    2   38                                                  
CONECT    2    1    3                                                       
CONECT    3    2   37    4                                                  
CONECT    4    3    5                                                       
CONECT    5    6    4    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    8    5                                                       
CONECT    8    9   11    7   40                                             
CONECT    9    8   14   39   10                                             
CONECT   10    9    6                                                       
CONECT   11   12    8                                                       
CONECT   12   13   15   11                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13    9   41                                                  
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   24   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   21   25   19   22                                             
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23   26   22                                                       
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26   23   27   30                                                  
CONECT   27   28   26   47                                                  
CONECT   28   27   29   46                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29   32   36                                                  
CONECT   32   33   31                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   48   35   31                                                  
CONECT   37    3                                                            
CONECT   38    1                                                            
CONECT   39    9                                                            
CONECT   40    8                                                            
CONECT   41   14   43                                                       
CONECT   42   13   43                                                       
CONECT   43   41   42   45   44                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   28                                                            
CONECT   47   27                                                            
CONECT   48   36                                                            
CONECT   49   34                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

Synonyms

Not Available

Molecular Formula

C₁₉H₂₄MoN₈O₁₅P₂S₂

Average Mass

826.46

Monoisotopic Mass

827.933183

IUPAC Name

[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({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}methoxy)phosphinic acid

Traditional Name

{[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy({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}methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C12NC3=C(NC1([H])C1=C(S[Mo](=O)(=O)S1)C(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3

InChI Identifier

InChI=1S/C19H26N8O13P2S2.Mo.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/p-2

InChI Key

KGCKMLSJAXDKBP-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:79042 )
1-benzofurans (CHEBI:79042 )
cyclopropanes (CHEBI:79042 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	18.8 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	1.05	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	345.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	161.69 m³·mol⁻¹	ChemAxon
Polarizability	64.87 Å³	ChemAxon
Number of Rings	6	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	Microbial Links

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Cytidylyl molybdenum cofactor (MMDBc0052981)

MOL for #<Metabolite:0x00007fecaeb62f18>

3D MOL for #<Metabolite:0x00007fecaeb62f18>

3D SDF for #<Metabolite:0x00007fecaeb62f18>

3D-SDF for #<Metabolite:0x00007fecaeb62f18>

PDB for #<Metabolite:0x00007fecaeb62f18>

3D PDB for #<Metabolite:0x00007fecaeb62f18>

SMILES for #<Metabolite:0x00007fecaeb62f18>

INCHI for #<Metabolite:0x00007fecaeb62f18>

Structure for #<Metabolite:0x00007fecaeb62f18>

3D Structure for #<Metabolite:0x00007fecaeb62f18>