EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:173178 - 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid

ChEBI IDCHEBI:173178
ChEBI Name3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O5
Net Charge0
Average Mass434.617
Monoisotopic Mass434.30322
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/CC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H42O5/c1-15(6-4-5-7-23(30)31)18-8-9-19-24-20(14-22(29)26(18,19)3)25(2)11-10-17(27)12-16(25)13-21(24)28/h4-5,15-22,24,27-29H,6-14H2,1-3H3,(H,30,31)/b5-4+/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKeyQOSXDERODNPQLN-WAYHEFBISA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid (CHEBI:173178) is a 7-hydroxy steroid (CHEBI:36844)
IUPAC Name 
(E,6R)-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
LMST04030199LIPID MAPS