3-oxodeoxycholoyl-CoA (CHEBI:137537)

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CHEBI:137537 - 3-oxodeoxycholoyl-CoA

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ChEBI ID	CHEBI:137537
ChEBI Name	3-oxodeoxycholoyl-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-oxodeoxycholic 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[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([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)CCC(=O)C2
InChI	InChI=1S/C45H72N7O19P3S/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/h22-25,27-32,36-38,42,54,57-58H,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-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey	DUXMITADCRRTKI-REQADMJUSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	3-oxodeoxycholoyl-CoA (CHEBI:137537) has functional parent 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104)
	3-oxodeoxycholoyl-CoA (CHEBI:137537) is a choloyl-CoAs (CHEBI:23218)
	3-oxodeoxycholoyl-CoA (CHEBI:137537) is conjugate acid of 3-oxodeoxycholoyl-CoA(4−) (CHEBI:136701)
Incoming Relation(s)
	3-oxodeoxycholoyl-CoA(4−) (CHEBI:136701) is conjugate base of 3-oxodeoxycholoyl-CoA (CHEBI:137537)

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

Synonyms	Source
12α-hydroxy-3-oxo-5β-cholan-24-oyl-CoA	ChEBI
12α-hydroxy-3-oxocholan-24-oyl-CoA	MetaCyc
3-dehydrodeoxycholoyl-CoA	ChEBI
3-ketodeoxycholoyl-CoA	ChEBI
3-oxo-DC-CoA	ChEBI
3-oxo-deoxycholoyl-CoA	MetaCyc

Manual Xrefs	Databases
3-OXO-DEOXYCHOLYL-COA	MetaCyc