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CHEBI:58507 - 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−)

ChEBI IDCHEBI:58507
ChEBI Name3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−)
Stars
ASCII Name3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups.
Last Modified19 May 2016
DownloadsMolfile
FormulaC48H74N7O21P3S
Net Charge-4
Average Mass1210.137
Monoisotopic Mass1209.38933
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(=O)C(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
InChIInChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeyAWLXQJGPNLCTLM-YFXOTMPNSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58507) has role human metabolite (CHEBI:77746)
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58507) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58507) is conjugate base of 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:27379)
Incoming Relation(s)
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:27379) is conjugate acid of 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58507)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms  Source
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-coenzyme A(4−)ChEBI
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA tetraanionChEBI
UniProt Name  Source
3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoAUniProt