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CHEBI:132021 - S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine(2−)

ChEBI IDCHEBI:132021
ChEBI NameS-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine(2−)
Stars
ASCII NameS-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-)
DefinitionAn S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3.
Last Modified30 June 2016
Submitterlaimo
DownloadsMolfile
FormulaC38H65N2O11PS
Net Charge-2
Average Mass788.982
Monoisotopic Mass788.40577
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)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/p-2/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1
InChIKeyFIWSQOCVKNESKS-JWGNTNLOSA-L
ChEBI Ontology
Outgoing Relation(s)
S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine(2−) (CHEBI:132021) is a S-acyl-4'-phosphopantetheine(2−) (CHEBI:132023)
S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine(2−) (CHEBI:132021) is conjugate base of S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine (CHEBI:132322)
Incoming Relation(s)
S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine (CHEBI:132322) is conjugate acid of S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine(2−) (CHEBI:132021)
IUPAC Name 
(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-26-oxocholestan-26-yl]sulfanyl}ethyl)amino]propyl}amino)butyl phosphate
Synonyms  Source
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-4'-phosphopantetheine(2−)SUBMITTER
S-(3,7,12-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine(2−)ChEBI
trihydroxycoprostanoyl-4'-phosphopantetheine(2−)ChEBI
3,7,12-trihydroxy-5β-cholestan-26-oyl-4'-phosphopantetheine(2−)ChEBI
S-trihydroxycoprostanoyl-4'-phosphopantetheine(2−)ChEBI
UniProt Name  Source
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-4'-phosphopantetheineUniProt
Citations