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CHEBI:173174 - 3beta,12alpha-Dihydroxy-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:173174
ChEBI Name3beta,12alpha-Dihydroxy-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O4
Net Charge0
Average Mass434.661
Monoisotopic Mass434.33961
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(=O)O)[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)21-10-11-22-20-9-8-18-14-19(28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChIKeyVSWJQUMFNWOZBT-GKPGXYKYSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
ChEBI Ontology
Outgoing Relation(s)
3beta,12alpha-Dihydroxy-5beta-cholestan-26-oic acid (CHEBI:173174) is a cholanoid (CHEBI:36078)
IUPAC Name 
(6R)-6-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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-methylheptanoic acid
Manual XrefsDatabases
LMST04030055LIPID MAPS
4447316ChemSpider