Showing metabocard for Oxalyl-CoA (MMDBc0030086)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:53:22 UTC
Update Date2022-08-31 17:39:36 UTC
Metabolite IDMMDBc0030086
Metabolite Identification
Common NameOxalyl-CoA
DescriptionOxalyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. Oxalyl CoA is invovled in the catabolism of toxic compound oxalate. Oxalyl coenzyme A (CoA) decarboxylase (Oxc) is a key enzyme in the catabolism of the highly toxic compound oxalate, catalyzing the decarboxylation of oxalyl-CoA to formyl-CoA. (PMID 15345383 ) Oxalyl-coenzyme A decarboxylase is a thiamin diphosphate dependent enzyme active in the catabolism of the highly toxic compound oxalate. (PMID 16198641 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055ebfbabe8d8>


  Mrv0541 10211212362D          

 58 60  0  0  0  0            999 V2000
    0.7578   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   23.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   20.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   26.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   23.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   24.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7262   15.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   24.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   25.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   25.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   18.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3745   25.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   25.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   24.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2985   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281   24.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   14.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   17.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   25.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   25.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   23.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   24.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   25.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   18.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   18.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   14.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   13.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   15.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   24.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   26.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   25.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   21.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   23.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   22.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   20.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   23.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   25.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   22.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   25.3378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   22.5703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   21.3328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   14.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   24.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5365   25.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   25.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  1  0  0  0
 12  3  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
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 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  4  0  0  0
 25 12  2  0  0  0  0
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 26 19  2  0  0  0  0
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 29 10  2  0  0  0  0
 29 13  1  0  0  0  0
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 30 18  1  0  0  0  0
 20 30  1  1  0  0  0
 31 12  1  0  0  0  0
 14 32  1  6  0  0  0
 16 33  1  1  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
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 37 22  2  0  0  0  0
 45  7  1  0  0  0  0
 46  8  1  0  0  0  0
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 47 20  1  0  0  0  0
 15 48  1  6  0  0  0
 50 38  1  0  0  0  0
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 50 40  2  0  0  0  0
 50 48  1  0  0  0  0
 51 41  1  0  0  0  0
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 51 49  1  0  0  0  0
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 53  6  1  0  0  0  0
 53 22  1  0  0  0  0
 11 54  1  6  0  0  0
 14 55  1  1  0  0  0
 15 56  1  1  0  0  0
 16 57  1  1  0  0  0
 20 58  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x000055ebfbabe8d8>

Download
3D SDF for #<Metabolite:0x000055ebfbabe8d8>

  Mrv0541 10211212362D          

 58 60  0  0  0  0            999 V2000
    0.7578   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   23.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   20.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   26.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   23.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   24.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7262   15.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   24.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   25.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   25.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   18.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3745   25.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   25.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2985   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7262   14.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   17.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   25.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   25.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   23.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   24.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   25.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0117   18.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2985   13.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2186   24.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   26.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   25.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   21.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   23.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   22.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   20.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   23.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   25.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   22.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   25.3378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   22.5703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   21.3328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   14.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   24.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   25.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   25.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   25.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  1  0  0  0
 12  3  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
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 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  4  0  0  0
 25 12  2  0  0  0  0
 26  4  1  4  0  0  0
 26 19  2  0  0  0  0
 27  9  2  0  0  0  0
 27 17  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  2  0  0  0  0
 29 10  2  0  0  0  0
 29 13  1  0  0  0  0
 30 10  1  0  0  0  0
 30 18  1  0  0  0  0
 20 30  1  1  0  0  0
 31 12  1  0  0  0  0
 14 32  1  6  0  0  0
 16 33  1  1  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 21  2  0  0  0  0
 37 22  2  0  0  0  0
 45  7  1  0  0  0  0
 46  8  1  0  0  0  0
 47 11  1  0  0  0  0
 47 20  1  0  0  0  0
 15 48  1  6  0  0  0
 50 38  1  0  0  0  0
 50 39  1  0  0  0  0
 50 40  2  0  0  0  0
 50 48  1  0  0  0  0
 51 41  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 49  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 46  1  0  0  0  0
 52 49  1  0  0  0  0
 53  6  1  0  0  0  0
 53 22  1  0  0  0  0
 11 54  1  6  0  0  0
 14 55  1  1  0  0  0
 15 56  1  1  0  0  0
 16 57  1  1  0  0  0
 20 58  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030086

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1

> <INCHI_KEY>
QVXMZFTWJVBUHP-IBOSZNHHSA-N

> <FORMULA>
C23H36N7O19P3S

> <MOLECULAR_WEIGHT>
839.554

> <EXACT_MASS>
839.099952231

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
72.11395285658449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoacetic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-4.10034448055091

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8123663800732128

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8131857328254339

> <JCHEM_PKA_STRONGEST_BASIC>
4.795222271808009

> <JCHEM_POLAR_SURFACE_AREA>
407.9100000000001

> <JCHEM_REFRACTIVITY>
175.04630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)(oxo)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055ebfbabe8d8>
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PDB for #<Metabolite:0x000055ebfbabe8d8>
HEADER    PROTEIN                                 21-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   51  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   53  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3    4   12                                                       
CONECT    4    3   26                                                       
CONECT    5    6   25                                                       
CONECT    6    5   53                                                       
CONECT    7   11   45                                                       
CONECT    8   23   46                                                       
CONECT    9   27   28                                                       
CONECT   10   29   30                                                       
CONECT   11    7   15   47   54                                             
CONECT   12    3   25   31                                                  
CONECT   13   17   18   29                                                  
CONECT   14   15   20   32   55                                             
CONECT   15   11   14   48   56                                             
CONECT   16   19   23   33   57                                             
CONECT   17   13   24   27                                                  
CONECT   18   13   28   30                                                  
CONECT   19   16   26   34                                                  
CONECT   20   14   30   47   58                                             
CONECT   21   22   35   36                                                  
CONECT   22   21   37   53                                                  
CONECT   23    1    2    8   16                                             
CONECT   24   17                                                            
CONECT   25    5   12                                                       
CONECT   26    4   19                                                       
CONECT   27    9   17                                                       
CONECT   28    9   18                                                       
CONECT   29   10   13                                                       
CONECT   30   10   18   20                                                  
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   16                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   50                                                            
CONECT   39   50                                                            
CONECT   40   50                                                            
CONECT   41   51                                                            
CONECT   42   51                                                            
CONECT   43   52                                                            
CONECT   44   52                                                            
CONECT   45    7   51                                                       
CONECT   46    8   52                                                       
CONECT   47   11   20                                                       
CONECT   48   15   50                                                       
CONECT   49   51   52                                                       
CONECT   50   38   39   40   48                                             
CONECT   51   41   42   45   49                                             
CONECT   52   43   44   46   49                                             
CONECT   53    6   22                                                       
CONECT   54   11                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

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3D PDB for #<Metabolite:0x000055ebfbabe8d8>
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SMILES for #<Metabolite:0x000055ebfbabe8d8>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
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INCHI for #<Metabolite:0x000055ebfbabe8d8>
InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1
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Synonyms
ValueSource
OXALYL-coenzyme AChEBI
Molecular FormulaC23H36N7O19P3S
Average Mass839.554
Monoisotopic Mass839.099952231
IUPAC Name2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoacetic acid
Traditional Name({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)(oxo)acetic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)C(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1
InChI KeyQVXMZFTWJVBUHP-IBOSZNHHSA-N