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CHEBI:187677 - 27-nor-22R-hydroxy-5alpha-cholestan-3,6-dione

Default Structure
ChEBI IDCHEBI:187677
ChEBI Name27-nor-22R-hydroxy-5alpha-cholestan-3,6-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O3
Net Charge0
Average Mass402.619
Monoisotopic Mass402.31340
SMILES[H][C@@]12CC(=O)[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)[C@H](O)CCCC
InChIInChI=1S/C26H42O3/c1-5-6-7-23(28)16(2)19-8-9-20-18-15-24(29)22-14-17(27)10-12-26(22,4)21(18)11-13-25(19,20)3/h16,18-23,28H,5-15H2,1-4H3/t16-,18-,19+,20-,21-,22+,23+,25+,26+/m0/s1
InChIKeyXZSOHMWSWMSLPQ-GPYRGFSRSA-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)
27-nor-22R-hydroxy-5alpha-cholestan-3,6-dione (CHEBI:187677) is a bile acid (CHEBI:3098)
IUPAC Name 
(5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxyheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Manual XrefsDatabases
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