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CHEBI:186303 - Dinor-alpha-muricholic acid

ChEBI IDCHEBI:186303
ChEBI NameDinor-alpha-muricholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O5
Net Charge0
Average Mass380.525
Monoisotopic Mass380.25627
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@H](O)[C@@H](O)[C@@]21[H]
InChIInChI=1S/C22H36O5/c1-11(20(26)27)13-4-5-14-17-15(7-9-21(13,14)2)22(3)8-6-12(23)10-16(22)18(24)19(17)25/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12+,13+,14-,15-,16-,17-,18-,19-,21+,22+/m0/s1
InChIKeySNROUEKOYOUQNB-PJFKWEMDSA-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)
Dinor-alpha-muricholic acid (CHEBI:186303) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S)-2-[(3R,5R,6S,7S,8S,9S,10R,13S,14S,17R)-3,6,7-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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