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CHEBI:190351 - 3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid

Default Structure
ChEBI IDCHEBI:190351
ChEBI Name3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h5,7,16-24,28-29H,6,8-15H2,1-4H3,(H,30,31)/b7-5+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKeyHTHIXBFFDWLAFX-FGQCIORFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) intestinal content (NCIT:C189653) MetaboLights (MTBLS4101) Strain: C57BL/6J  [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha-Dihydroxy-5beta-cholest-23-en-26-oic acid (CHEBI:190351) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(E,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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-methylhept-3-enoic acid
Manual XrefsDatabases
4447321ChemSpider
LMST04030060LIPID MAPS