CHEBI:185518 - Dinoravicholic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Dinoravicholic acid
ChEBI ID CHEBI:185518
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H36O5
Net Charge 0
Average Mass 380.525
Monoisotopic Mass 380.25627
InChI InChI=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
InChIKey UWRHWTPWCRRHDI-ZKTFRNAESA-N
SMILES O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@H](C)C(O)=O)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
113385549 ChemSpider
LMST04050016 LIPID MAPS
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