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CHEBI:78357 - 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4−)

ChEBI IDCHEBI:78357
ChEBI Name9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4−)
Stars
ASCII Name9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3.
Last Modified17 July 2014
SubmitterKAX
DownloadsMolfile
FormulaC34H48N7O19P3S
Net Charge-4
Average Mass983.777
Monoisotopic Mass983.19605
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@H]2CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1
InChIKeyIWNWMTZIJPUDPV-MDQHZGBLSA-J
ChEBI Ontology
Outgoing Relation(s)
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4−) (CHEBI:78357) is a acyl-CoA(4−) (CHEBI:58342)
UniProt Name  Source
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoAUniProt
Manual XrefsDatabases
CPD-13754MetaCyc
Citations