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CHEBI:134366 - 12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA

ChEBI IDCHEBI:134366
ChEBI Name12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA
Stars
ASCII Name12alpha-hydroxy-3-oxochola-4,6-dien-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 12α-hydroxy-3-oxochola-4,6-dien-24-oic acid.
Last Modified31 January 2017
SubmitterSteve
DownloadsMolfile
FormulaC45H68N7O19P3S
Net Charge0
Average Mass1136.058
Monoisotopic Mass1135.35035
SMILES[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([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]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(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/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyXXRCPHNWDYEHBJ-UCJRQDITSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA (CHEBI:134366) has functional parent 12α-hydroxy-3-oxochola-4,6-dien-24-oic acid (CHEBI:49270)
12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA (CHEBI:134366) is a steroidal acyl-CoA (CHEBI:52135)
12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA (CHEBI:134366) is conjugate acid of 12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4−) (CHEBI:132978)
Incoming Relation(s)
12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4−) (CHEBI:132978) is conjugate base of 12α-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA (CHEBI:134366)
Synonym  Source
12α-hydroxy-3-oxochola-4,6-dien-24-oyl-coenzyme AChEBI
Manual XrefsDatabases
3-OXO-DELTA46-CHOLYL-COAMetaCyc