Showing metabocard for Adenylated molybdopterin (MMDBc0031647)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:42:46 UTC
Update Date2022-08-31 18:22:47 UTC
Metabolite IDMMDBc0031647
Metabolite Identification
Common NameAdenylated molybdopterin
DescriptionAdenylated molybdopterin is a member of the chemical class known as Purine Ribonucleoside Diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. MPT-AMP is the reaction product of Cnx1G. Catalytically inactive Cnx1G mutant variants showed impaired MPT adenylation confirming that MPT-AMP is the reaction product of Cnx1G. (PMID 15504727 )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f124252ed50>


  Mrv1652306222023482D          

 46 51  0  0  0  0            999 V2000
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
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 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f124252ed50>

HMDB0012262
     RDKit          3D
Molybdopterin-AMP
 72 77  0  0  0  0  0  0  0  0999 V2000
   -9.3474    4.2832   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3411    0.2974    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.8450    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791    0.0564    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8477    2.1199    0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3542   -1.0742    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -2.5025    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0327   -2.3892   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8735    1.2733   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  6  8  1  0
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  8  2  1  0
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 46  4  1  0
 42 27  1  0
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 39 33  1  0
  1 47  1  0
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  8 49  1  0
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 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
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 46 72  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f124252ed50>


  Mrv1652306222023482D          

 46 51  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4041   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6834   -2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5766   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2440   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709   -2.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3735   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  2  0  0  0  0
 25  4  2  0  0  0  0
 25  8  1  0  0  0  0
 26  7  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 17  2  0  0  0  0
 29 20  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 17  1  0  0  0  0
 38  1  1  0  0  0  0
 39  2  1  0  0  0  0
 40  6  1  0  0  0  0
 40 18  1  0  0  0  0
 41  5  1  0  0  0  0
 41 19  1  0  0  0  0
 43 34  1  0  0  0  0
 43 35  2  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  1  0  0  0  0
 44 37  2  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031647

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC5NC6=C(NC5C(S)=C4S)C(O)=NC(=N)N6)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)

> <INCHI_KEY>
XJXFAXLUOKQPAQ-UHFFFAOYSA-N

> <FORMULA>
C20H26N10O12P2S2

> <MOLECULAR_WEIGHT>
724.558

> <EXACT_MASS>
724.06483075

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78370306103884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-5.492769565475622

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.186076212870294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8526722877795905

> <JCHEM_PKA_STRONGEST_BASIC>
4.005858397898807

> <JCHEM_POLAR_SURFACE_AREA>
322.36999999999995

> <JCHEM_REFRACTIVITY>
169.254

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f124252ed50>

HMDB0012262
     RDKit          3D
Molybdopterin-AMP
 72 77  0  0  0  0  0  0  0  0999 V2000
   -9.3474    4.2832   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1114    2.9063   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972    2.3797   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939    1.1044   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3411    0.2974    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4839    0.8450    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1791    0.0564    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8477    2.1199    0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7867   -0.9146    0.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -1.0742    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -2.5025    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771   -3.8725    0.5590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.6998    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -4.3514   -0.0782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207   -1.4846    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.8311   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.9397    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.6241    0.4660 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7012   -0.8081    1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.1830    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.5997   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366   -0.0188   -1.0465 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1095    0.0578   -2.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1085   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.1113    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    0.7341   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.1660   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0422    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.8670    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    0.0137    0.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -0.0718   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    1.1420   -1.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.9616   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    3.3150   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    4.0824   -1.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    3.9274    0.7675 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2362    3.1564    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.8623    1.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    1.2075    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.9148   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -2.8318    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.2273   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744   -1.8538   -0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -0.3262   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -0.4294   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.7144   -1.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398    4.6800   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4910    4.9220   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    2.5132    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647   -1.6327    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8983   -0.7041    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4254   -3.4660    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -4.8534   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.4008    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.8619   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -1.4462   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.1415    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.5624    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    1.7184    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.9952   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8327   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861   -1.1802    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -0.9405   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    4.3753   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    4.3519   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    3.5946    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -2.3892   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -2.4281    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -1.1930   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -2.8144   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.2287   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    1.2733   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 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  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 15 44  1  0
 44 45  1  0
 45 46  1  0
  8  2  1  0
 45 10  1  0
 46  4  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 47  1  0
  1 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 35 64  1  0
 35 65  1  0
 37 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
 43 70  1  0
 45 71  1  0
 46 72  1  0
M  END
Download

PDB for #<Metabolite:0x00007f124252ed50>

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.421  -0.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.076  -5.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.743  -3.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.498  -3.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.004  -2.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.989  -2.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.336  -3.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.774  -4.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -22.396  -3.466   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -20.828  -1.308   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0     -18.175  -1.587   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -19.582  -5.276   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -17.306  -4.263   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0     -12.353  -2.058   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -15.631  -1.361   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.106  -6.724   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.566  -4.056   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.898  -6.724   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.438  -4.056   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -14.744  -5.246   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      -9.336  -5.390   0.000  0.00  0.00           P+0
HETATM   44  P   UNK     0      -6.668  -5.390   0.000  0.00  0.00           P+0
HETATM   45  S   UNK     0      -4.001  -2.310   0.000  0.00  0.00           S+0
HETATM   46  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    5   38                                                       
CONECT    2    6   39                                                       
CONECT    3   23   24                                                       
CONECT    4   25   30                                                       
CONECT    5    1   10   41                                                  
CONECT    6    2   12   40                                                  
CONECT    7   13   18   26                                                  
CONECT    8   14   16   25                                                  
CONECT    9   15   17   26                                                  
CONECT   10    5   11   31                                                  
CONECT   11   10   19   32                                                  
CONECT   12    6   13   45                                                  
CONECT   13    7   12   46                                                  
CONECT   14    8   21   23                                                  
CONECT   15    9   27   28                                                  
CONECT   16    8   24   30                                                  
CONECT   17    9   29   33                                                  
CONECT   18    7   27   40                                                  
CONECT   19   11   30   41                                                  
CONECT   20   22   28   29                                                  
CONECT   21   14                                                            
CONECT   22   20                                                            
CONECT   23    3   14                                                       
CONECT   24    3   16                                                       
CONECT   25    4    8                                                       
CONECT   26    7    9                                                       
CONECT   27   15   18                                                       
CONECT   28   15   20                                                       
CONECT   29   17   20                                                       
CONECT   30    4   16   19                                                  
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   17                                                            
CONECT   34   43                                                            
CONECT   35   43                                                            
CONECT   36   44                                                            
CONECT   37   44                                                            
CONECT   38    1   43                                                       
CONECT   39    2   44                                                       
CONECT   40    6   18                                                       
CONECT   41    5   19                                                       
CONECT   42   43   44                                                       
CONECT   43   34   35   38   42                                             
CONECT   44   36   37   39   42                                             
CONECT   45   12                                                            
CONECT   46   13                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END
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3D PDB for #<Metabolite:0x00007f124252ed50>

COMPND    HMDB0012262
HETATM    1  N1  UNL     1      -9.347   4.283  -0.353  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.111   2.906  -0.093  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.997   2.380  -0.693  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.594   1.104  -0.507  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.341   0.297   0.303  1.00  0.00           C  
HETATM    6  C4  UNL     1      -9.484   0.845   0.871  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.179   0.056   1.607  1.00  0.00           O  
HETATM    8  N3  UNL     1      -9.848   2.120   0.676  1.00  0.00           N  
HETATM    9  N4  UNL     1      -7.787  -0.915   0.757  1.00  0.00           N  
HETATM   10  C5  UNL     1      -6.354  -1.074   0.690  1.00  0.00           C  
HETATM   11  C6  UNL     1      -5.976  -2.503   0.513  1.00  0.00           C  
HETATM   12  S1  UNL     1      -7.077  -3.872   0.559  1.00  0.00           S  
HETATM   13  C7  UNL     1      -4.689  -2.700   0.232  1.00  0.00           C  
HETATM   14  S2  UNL     1      -4.076  -4.351  -0.078  1.00  0.00           S  
HETATM   15  C8  UNL     1      -3.821  -1.485   0.194  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.446  -1.831  -0.275  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.564  -0.940   0.362  1.00  0.00           O  
HETATM   18  P1  UNL     1      -0.024  -1.624   0.466  1.00  0.00           P  
HETATM   19  O3  UNL     1       0.701  -0.808   1.548  1.00  0.00           O  
HETATM   20  O4  UNL     1      -0.264  -3.183   1.108  1.00  0.00           O  
HETATM   21  O5  UNL     1       0.827  -1.600  -0.940  1.00  0.00           O  
HETATM   22  P2  UNL     1       1.537  -0.019  -1.046  1.00  0.00           P  
HETATM   23  O6  UNL     1       2.109   0.058  -2.457  1.00  0.00           O  
HETATM   24  O7  UNL     1       0.387   1.109  -0.768  1.00  0.00           O  
HETATM   25  O8  UNL     1       2.849  -0.111   0.039  1.00  0.00           O  
HETATM   26  C10 UNL     1       3.815   0.734  -0.525  1.00  0.00           C  
HETATM   27  C11 UNL     1       5.188   0.166  -0.249  1.00  0.00           C  
HETATM   28  O9  UNL     1       5.618  -0.042   0.992  1.00  0.00           O  
HETATM   29  C12 UNL     1       6.821  -0.867   0.836  1.00  0.00           C  
HETATM   30  N5  UNL     1       7.778   0.014   0.092  1.00  0.00           N  
HETATM   31  C13 UNL     1       8.065  -0.072  -1.222  1.00  0.00           C  
HETATM   32  N6  UNL     1       8.477   1.142  -1.615  1.00  0.00           N  
HETATM   33  C14 UNL     1       8.483   1.962  -0.605  1.00  0.00           C  
HETATM   34  C15 UNL     1       8.718   3.315  -0.405  1.00  0.00           C  
HETATM   35  N7  UNL     1       8.516   4.082  -1.620  1.00  0.00           N  
HETATM   36  N8  UNL     1       8.641   3.927   0.768  1.00  0.00           N  
HETATM   37  C16 UNL     1       8.236   3.156   1.838  1.00  0.00           C  
HETATM   38  N9  UNL     1       7.959   1.862   1.690  1.00  0.00           N  
HETATM   39  C17 UNL     1       8.048   1.208   0.534  1.00  0.00           C  
HETATM   40  C18 UNL     1       6.252  -1.915  -0.085  1.00  0.00           C  
HETATM   41  O10 UNL     1       5.571  -2.832   0.732  1.00  0.00           O  
HETATM   42  C19 UNL     1       5.225  -1.227  -0.914  1.00  0.00           C  
HETATM   43  O11 UNL     1       3.974  -1.854  -0.843  1.00  0.00           O  
HETATM   44  O12 UNL     1      -4.350  -0.326  -0.193  1.00  0.00           O  
HETATM   45  C20 UNL     1      -5.687  -0.429  -0.506  1.00  0.00           C  
HETATM   46  N10 UNL     1      -6.307   0.714  -1.017  1.00  0.00           N  
HETATM   47  H1  UNL     1     -10.240   4.680  -0.589  1.00  0.00           H  
HETATM   48  H2  UNL     1      -8.491   4.922  -0.220  1.00  0.00           H  
HETATM   49  H3  UNL     1     -10.595   2.513   1.252  1.00  0.00           H  
HETATM   50  H4  UNL     1      -8.365  -1.633   1.172  1.00  0.00           H  
HETATM   51  H5  UNL     1      -5.898  -0.704   1.639  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.425  -3.466   0.443  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.466  -4.853  -1.337  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.605  -1.401   1.373  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.171  -2.862  -0.271  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.497  -1.446  -1.379  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.166  -3.141   2.086  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.490   1.562   0.116  1.00  0.00           H  
HETATM   59  H13 UNL     1       3.816   1.718   0.062  1.00  0.00           H  
HETATM   60  H14 UNL     1       3.659   0.995  -1.550  1.00  0.00           H  
HETATM   61  H15 UNL     1       5.871   0.833  -0.847  1.00  0.00           H  
HETATM   62  H16 UNL     1       7.186  -1.180   1.771  1.00  0.00           H  
HETATM   63  H17 UNL     1       7.967  -0.941  -1.796  1.00  0.00           H  
HETATM   64  H18 UNL     1       9.082   4.375  -2.327  1.00  0.00           H  
HETATM   65  H19 UNL     1       7.451   4.352  -1.688  1.00  0.00           H  
HETATM   66  H20 UNL     1       8.127   3.595   2.814  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.033  -2.389  -0.687  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.700  -2.428   0.982  1.00  0.00           H  
HETATM   69  H23 UNL     1       5.538  -1.193  -1.959  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.130  -2.814  -1.099  1.00  0.00           H  
HETATM   71  H25 UNL     1      -5.728  -1.229  -1.323  1.00  0.00           H  
HETATM   72  H26 UNL     1      -5.873   1.273  -1.766  1.00  0.00           H  
CONECT    1    2   47   48
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   46
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   49
CONECT    9   10   50
CONECT   10   11   45   51
CONECT   11   12   13   13
CONECT   12   52
CONECT   13   14   15
CONECT   14   53
CONECT   15   16   44   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   57
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   58
CONECT   25   26
CONECT   26   27   59   60
CONECT   27   28   42   61
CONECT   28   29
CONECT   29   30   40   62
CONECT   30   31   39
CONECT   31   32   32   63
CONECT   32   33
CONECT   33   34   34   39
CONECT   34   35   36
CONECT   35   64   65
CONECT   36   37   37
CONECT   37   38   66
CONECT   38   39   39
CONECT   40   41   42   67
CONECT   41   68
CONECT   42   43   69
CONECT   43   70
CONECT   44   45
CONECT   45   46   71
CONECT   46   72
END
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SMILES for #<Metabolite:0x00007f124252ed50>

NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC5NC6=C(NC5C(S)=C4S)C(O)=NC(=N)N6)C(O)C3O)C2=NC=N1
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INCHI for #<Metabolite:0x00007f124252ed50>

InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)
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Synonyms
ValueSource
Adenylated molybdopterinHMDB
Molecular FormulaC20H26N10O12P2S2
Average Mass724.558
Monoisotopic Mass724.06483075
IUPAC Name({2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Traditional Name{2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC5NC6=C(NC5C(S)=C4S)C(O)=NC(=N)N6)C(O)C3O)C2=NC=N1
InChI Identifier
InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)
InChI KeyXJXFAXLUOKQPAQ-UHFFFAOYSA-N