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CHEBI:140636 - 7α-hydroxy-3-oxochol-4-en-24-oyl-CoA(4−)

ChEBI IDCHEBI:140636
ChEBI Name7α-hydroxy-3-oxochol-4-en-24-oyl-CoA(4−)
Stars
ASCII Name7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-)
DefinitionA steroidal acyl-CoA(4−) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7α-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3.
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC45H66N7O19P3S
Net Charge-4
Average Mass1134.042
Monoisotopic Mass1133.33690
SMILES[H][C@]12CC[C@]3(C)[C@@]([H])([C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)([O-])[O-])CC[C@@]3([H])[C@]1([H])[C@H](O)CC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyWTSQHJYZDLRRNB-WZRVWTAJSA-J
ChEBI Ontology
Outgoing Relation(s)
7α-hydroxy-3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:140636) is a 3-oxo bile acid CoA thioester(4−) (CHEBI:138843)
7α-hydroxy-3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:140636) is a steroidal acyl-CoA(4−) (CHEBI:131622)
UniProt Name  Source
7α-hydroxy-3-oxochol-4-en-24-oyl-CoAUniProt
Manual XrefsDatabases
CPD-18820MetaCyc
Citations