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CHEBI:185518 - Dinoravicholic acid

ChEBI IDCHEBI:185518
ChEBI NameDinoravicholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O5
Net Charge0
Average Mass380.525
Monoisotopic Mass380.25627
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@H](C)C(=O)O)[C@H](O)C[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C22H36O5/c1-11(20(26)27)19-17(25)10-15-18-14(5-7-22(15,19)3)21(2)6-4-13(23)8-12(21)9-16(18)24/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17+,18+,19-,21-,22-/m0/s1
InChIKeyUWRHWTPWCRRHDI-ZKTFRNAESA-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)
Dinoravicholic acid (CHEBI:185518) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S)-2-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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]propanoic acid
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