CHEBI:77251 - (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−)

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ChEBI Name (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) ChEBI ID CHEBI:77251 ChEBI ASCII Name (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) Definition An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter AnneNiknejad Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C48H76N7O20P3S Net Charge -4 Average Mass 1196.14000 Monoisotopic Mass 1195.41006 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)/p-4/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-J SMILES C[C@H](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@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ChEBI Ontology Outgoing (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:77251) is a steroidal acyl-CoA(4−) (CHEBI:131622) (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) Incoming (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) IUPAC Name 3'-phosphonatoadenosine 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] diphosphate} Synonyms Sources (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA UniProt (25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-coenzyme A(4−) ChEBI (25S)-THCA-CoA(4−) SUBMITTER Citation Type Source 11060344 PubMed citation SUBMITTER Last Modified 19 May 2016