3-oxochenodeoxycholoyl-CoA (CHEBI:137532)

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CHEBI:137532 - 3-oxochenodeoxycholoyl-CoA

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ChEBI ID	CHEBI:137532
ChEBI Name	3-oxochenodeoxycholoyl-CoA
Stars
Definition	A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic acid.
Last Modified	26 June 2017
Submitter	Steve
Downloads	Molfile

Formula	C45H72N7O19P3S
Net Charge	0
Average Mass	1140.090
Monoisotopic Mass	1139.38165
SMILES	[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[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]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)(O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChI	InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(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/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey	DDGZATCAACOBPH-LDYZKSDSSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	3-oxochenodeoxycholoyl-CoA (CHEBI:137532) has functional parent chenodeoxycholic acid (CHEBI:16755)
	3-oxochenodeoxycholoyl-CoA (CHEBI:137532) is a choloyl-CoAs (CHEBI:23218)
	3-oxochenodeoxycholoyl-CoA (CHEBI:137532) is conjugate acid of 3-oxochenodeoxycholoyl-CoA(4−) (CHEBI:136698)
Incoming Relation(s)
	3-oxochenodeoxycholoyl-CoA(4−) (CHEBI:136698) is conjugate base of 3-oxochenodeoxycholoyl-CoA (CHEBI:137532)

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

Synonyms	Source
3-oxo-CDC-CoA	ChEBI
3-oxo-chenodeoxycholoyl-CoA	ChEBI
3α,7α-hydroxy-3-oxo-5β-cholan-24-oyl-CoA	ChEBI
7α-dihydroxy-3-oxo-5β-cholanoyl-CoA	MetaCyc

Manual Xrefs	Databases
CPD-18819	MetaCyc

Citations