EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187762 - (25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol

ChEBI IDCHEBI:187762
ChEBI Name(25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol
Stars
Last Modified4 January 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O8
Net Charge0
Average Mass500.673
Monoisotopic Mass500.33492
SMILES[H][C@@]12[C@@H](O)[C@@H](O)[C@]3(O)[C@]([H])(CC[C@]4(C)[C@@]([H])([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)[C@]43[H])[C@@]1(C)CC[C@H](O)[C@@H]2O
InChIInChI=1S/C27H48O8/c1-13(12-28)6-5-7-14(2)17-20(31)22(33)23-26(17,4)11-9-16-25(3)10-8-15(29)19(30)18(25)21(32)24(34)27(16,23)35/h13-24,28-35H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27-/m0/s1
InChIKeyVYOXQPQXOVKJIA-XBHPCWOHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Roles:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
ChEBI Ontology
Outgoing Relation(s)
(25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol (CHEBI:187762) is a (9ξ,14ξ,25S)-cholestane-3β,4β,6α,7α,8,15α,16β,26-octol (CHEBI:228370)
IUPAC Name 
(3S,4R,5R,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7,8,15,16-heptol
Manual XrefsDatabases
30797293ChemSpider
LMST01010326LIPID MAPS