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CHEBI:86020 - 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−)

ChEBI IDCHEBI:86020
ChEBI Name20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−)
Stars
ASCII Name20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3.
Last Modified25 July 2017
Submitterlaimo
DownloadsMolfile
FormulaC43H60N7O18P3S
Net Charge-4
Average Mass1087.973
Monoisotopic Mass1087.29503
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])CC[C@@]21[H]
InChIInChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
InChIKeyUCGYLLKGKGOQIG-ALDOYEBZSA-J
ChEBI Ontology
Outgoing Relation(s)
20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−) (CHEBI:86020) is a steroidal acyl-CoA(4−) (CHEBI:131622)
20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−) (CHEBI:86020) is conjugate base of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA (CHEBI:86301)
Incoming Relation(s)
20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA (CHEBI:86301) is conjugate acid of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4−) (CHEBI:86020)
Synonyms  Source
20-methyl-3-oxopregna-4,17-dien-21-oyl-coenzyme A(4−)ChEBI
3-keto-20-methylpregna-4,17-dien-21-oyl-CoA(4−)ChEBI
3-keto-20-methylpregna-4,17-dien-21-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxochola-4,17-dien-22-oyl-CoAUniProt