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CHEBI:86028 - 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4−)

Default Structure
ChEBI IDCHEBI:86028
ChEBI Name17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4−)
Stars
ASCII Name17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3.
Last Modified25 July 2017
Submitterlaimo
DownloadsMolfile
FormulaC43H62N7O19P3S
Net Charge-4
Average Mass1105.988
Monoisotopic Mass1105.30560
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)([C@]([H])(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/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1
InChIKeyUDFHRLPTSACVPG-NSEVOGSXSA-J
ChEBI Ontology
Outgoing Relation(s)
17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4−) (CHEBI:86028) is a steroidal acyl-CoA(4−) (CHEBI:131622)
17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4−) (CHEBI:86028) is conjugate base of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA (CHEBI:86308)
Incoming Relation(s)
17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA (CHEBI:86308) is conjugate acid of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4−) (CHEBI:86028)
Synonyms  Source
17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA(4−)SUBMITTER
17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A(4−)ChEBI
17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A(4−)ChEBI
UniProt Name  Source
17-hydroxy-3-oxochol-4-en-22-oyl-CoAUniProt