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

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ChEBI Name 7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4−)
ChEBI ID CHEBI:132977
ChEBI ASCII Name 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C45H66N7O20P3S
Net Charge -4
Average Mass 1150.030
Monoisotopic Mass 1149.33181
InChI InChI=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
InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-J
SMILES C(CC[C@]([C@@]1([C@]2([C@H](C[C@@]3([C@]4(CCC(C=C4C[C@H]([C@]3([C@@]2(CC1)[H])[H])O)=O)C)[H])O)C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O
ChEBI Ontology
Outgoing 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 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)
Synonyms Sources
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA UniProt
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4−) ChEBI
Manual Xref Database
3-OXO-DELTA4-CHOLYL-COA MetaCyc
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Last Modified
31 January 2017