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CHEBI:186969 - 5alpha-Cholestane-3alpha,7alpha,16alpha,26-tetrol

ChEBI IDCHEBI:186969
ChEBI Name5alpha-Cholestane-3alpha,7alpha,16alpha,26-tetrol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O4
Net Charge0
Average Mass436.677
Monoisotopic Mass436.35526
SMILES[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@H](C)CCCC(C)CO)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)25-23(31)14-21-24-20(9-11-27(21,25)4)26(3)10-8-19(29)12-18(26)13-22(24)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+/m1/s1
InChIKeyNHNHDZACHWAKJW-PMBIVPNISA-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)
5alpha-Cholestane-3alpha,7alpha,16alpha,26-tetrol (CHEBI:186969) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
Manual XrefsDatabases
LMST04030002LIPID MAPS
4447270ChemSpider