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CHEBI:171981 - 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane

ChEBI IDCHEBI:171981
ChEBI Name3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H48O3
Net Charge0
Average Mass420.678
Monoisotopic Mass420.36035
SMILESCC(CO)CCC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24?,25?,26+,27-/m1/s1
InChIKeyOQIJRBFRXGIHMI-QMBRLOSJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (CHEBI:171981) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R,7R,10S,13R)-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-diol
Manual XrefsDatabases
LMST04030020LIPID MAPS
HMDB0012455HMDB
C05444KEGG COMPOUND