lithocholyl-CoA (CHEBI:87769)

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CHEBI:87769 - lithocholyl-CoA

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ChEBI ID	CHEBI:87769
ChEBI Name	lithocholyl-CoA
Stars
Definition	A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid.
Last Modified	2 September 2015
Submitter	Steve
Downloads	Molfile

Formula	C45H74N7O18P3S
Net Charge	0
Average Mass	1126.107
Monoisotopic Mass	1125.40239
SMILES	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[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]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)(O)O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChI	InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey	MHVCMYOMCROIEL-FYYKUXHTSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	PubMed (11980911)

Roles Classification

Chemical Role:	acyl donor Any donor that can transfer acyl groups between molecular entities.
Biological Role:	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

ChEBI Ontology

Outgoing Relation(s)
	lithocholyl-CoA (CHEBI:87769) has functional parent lithocholic acid (CHEBI:16325)
	lithocholyl-CoA (CHEBI:87769) has role human metabolite (CHEBI:77746)
	lithocholyl-CoA (CHEBI:87769) is a choloyl-CoAs (CHEBI:23218)
	lithocholyl-CoA (CHEBI:87769) is conjugate acid of lithocholyl-CoA(4−) (CHEBI:87438)
Incoming Relation(s)
Incoming Relation(s)	lithocholyl-CoA(4−) (CHEBI:87438) is conjugate base of lithocholyl-CoA (CHEBI:87769)

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

Synonyms	Source
lithocholoyl-CoA	MetaCyc
lithocholoyl-coenzyme A	ChEBI
lithocholyl-coenzyme A	ChEBI

Manual Xrefs	Databases
CPD-10557	MetaCyc

Citations