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CHEBI:173199 - 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-23-en-26-oic acid

Default Structure
ChEBI IDCHEBI:173199
ChEBI Name3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-23-en-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C/C=C/C(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h5,7,15-24,28-30H,6,8-14H2,1-4H3,(H,31,32)/b7-5+/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyQSXDPPCWQOXDPP-GFQZIOBESA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-23-en-26-oic acid (CHEBI:173199) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-enoic acid
Manual XrefsDatabases
4447326ChemSpider
LMST04030065LIPID MAPS