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CHEBI:132977 - 7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:132977
ChEBI Name7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4−)
Stars
ASCII Name7alpha,12alpha-dihydroxy-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,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3.
Last Modified31 January 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC45H66N7O20P3S
Net Charge-4
Average Mass1150.041
Monoisotopic Mass1149.33181
SMILES[H][C@@]12CC[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]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyKJGXHAKCKWIECY-FMNMLSRDSA-J
ChEBI Ontology
Outgoing Relation(s)
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:132977) is a steroidal acyl-CoA(4−) (CHEBI:131622)
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:132977) is conjugate base of 7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA (CHEBI:134364)
Incoming Relation(s)
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA (CHEBI:134364) is conjugate acid of 7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4−) (CHEBI:132977)
Synonym  Source
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoAUniProt
Manual XrefsDatabases
3-OXO-DELTA4-CHOLYL-COAMetaCyc