3-oxocholoyl-CoA (CHEBI:137534)

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CHEBI:137534 - 3-oxocholoyl-CoA

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ChEBI ID	CHEBI:137534
ChEBI Name	3-oxocholoyl-CoA
Stars
Definition	A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid.
Last Modified	26 June 2017
Submitter	Steve
Downloads	Molfile

Formula	C45H72N7O20P3S
Net Charge	0
Average Mass	1156.089
Monoisotopic Mass	1155.37657
SMILES	[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([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([H])[C@H](O)C2
InChI	InChI=1S/C45H72N7O20P3S/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/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey	DABYNUYNLLSQQV-QROUSYAVSA-N

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	3-oxocholoyl-CoA (CHEBI:137534) has functional parent 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108)
	3-oxocholoyl-CoA (CHEBI:137534) is a choloyl-CoAs (CHEBI:23218)
	3-oxocholoyl-CoA (CHEBI:137534) is conjugate acid of 3-oxocholoyl-CoA(4−) (CHEBI:136700)
Incoming Relation(s)
	3-oxocholoyl-CoA(4−) (CHEBI:136700) is conjugate base of 3-oxocholoyl-CoA (CHEBI:137534)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7α,12α-dihydroxy-3-oxo-5β-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

Synonyms	Source
3-dehydrocholyl-CoA	ChEBI
3-ketocholyl-CoA	ChEBI
3-oxo-cholyl-CoA	ChEBI
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oyl-CoA	ChEBI

Manual Xrefs	Databases
3-OXO-CHOLYL-COA	MetaCyc

Citations