(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA (CHEBI:37643)

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CHEBI:37643 - (25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA

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ChEBI ID	CHEBI:37643
ChEBI Name	(25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA
Stars
ASCII Name	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
Definition	A 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration.
Last Modified	10 March 2014
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C48H80N7O20P3S
Net Charge	0
Average Mass	1200.186
Monoisotopic Mass	1199.43917
SMILES	[H][C@@]12C[C@H](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[C@H](C)C(=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/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey	MNYDLIUNNOCPHG-SEGQUPMDSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	-	DOI (10.1038/nbt.2488)

Roles Classification

Chemical Roles:	acyl donor Any donor that can transfer acyl groups between molecular entities. acyl donor Any donor that can transfer acyl groups between molecular entities.
Biological Roles:	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

ChEBI Ontology

Outgoing Relation(s)
	(25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA (CHEBI:37643) has role human metabolite (CHEBI:77746)
	(25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA (CHEBI:37643) is a 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493)
	(25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA (CHEBI:37643) is conjugate acid of (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:77251)
Incoming Relation(s)
	(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:77251) is conjugate base of (25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA (CHEBI:37643)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

Synonyms	Source
(25S)-3,7,12-trihydroxycoprostanoyl-CoA	ChEBI
(25S)-THCA-CoA	ChEBI
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA	ChEBI