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

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ChEBI Name (25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA
ChEBI ID CHEBI:37643
ChEBI 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C48H80N7O20P3S
Net Charge 0
Average Mass 1200.17126
Monoisotopic Mass 1199.43917
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
SMILES [H][C@@](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]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA )
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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 (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 Sources
(25S)-3,7,12-trihydroxycoprostanoyl-CoA ChEBI
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA ChEBI
(25S)-THCA-CoA ChEBI
Last Modified
10 March 2014