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

ChEBI IDCHEBI:77251
ChEBI Name(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−)
Stars
ASCII Name(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
DefinitionAn 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.
Last Modified19 May 2016
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC48H76N7O20P3S
Net Charge-4
Average Mass1196.154
Monoisotopic Mass1195.41006
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
InChIInChI=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
InChIKeyMNYDLIUNNOCPHG-SEGQUPMDSA-J
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
(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  Source
(25S)-THCA-CoA(4−)SUBMITTER
(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoAUniProt
Citations