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CHEBI:187046 - 5beta-Cholestane-3alpha,24,25-triol

ChEBI IDCHEBI:187046
ChEBI Name5beta-Cholestane-3alpha,24,25-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O3
Net Charge0
Average Mass420.678
Monoisotopic Mass420.36035
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H48O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h17-24,28-30H,6-16H2,1-5H3/t17-,18-,19-,20+,21-,22+,23+,24?,26+,27-/m1/s1
InChIKeyDEZLYZBLMUAYLV-AYFKJPLJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
5beta-Cholestane-3alpha,24,25-triol (CHEBI:187046) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Manual XrefsDatabases
4447363ChemSpider
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