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CHEBI:186612 - 5beta-Cholestane-3alpha,12alpha-diol

ChEBI IDCHEBI:186612
ChEBI Name5beta-Cholestane-3alpha,12alpha-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O2
Net Charge0
Average Mass404.679
Monoisotopic Mass404.36543
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKeyXXGBPWONQCELLQ-QLSUIZBQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
5beta-Cholestane-3alpha,12alpha-diol (CHEBI:186612) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Manual XrefsDatabases
LMST04030111LIPID MAPS
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