EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:134364 - 7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA

Default Structure
ChEBI IDCHEBI:134364
ChEBI Name7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA
Stars
ASCII Name7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7α,12α-3-oxochol-4-en-24-oic acid.
Last Modified31 January 2017
SubmitterSteve
DownloadsMolfile
FormulaC45H70N7O20P3S
Net Charge0
Average Mass1154.073
Monoisotopic Mass1153.36092
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)/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyKJGXHAKCKWIECY-FMNMLSRDSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA (CHEBI:134364) has functional parent 7α,12α-dihydroxy-3-oxochol-4-en-24-oic acid (CHEBI:49269)
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA (CHEBI:134364) is a steroidal acyl-CoA (CHEBI:52135)
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)
Incoming Relation(s)
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)
Synonym  Source
7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme AChEBI
Manual XrefsDatabases
3-OXO-DELTA4-CHOLYL-COAMetaCyc