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CHEBI:176382 - Dinorlithocholic acid

ChEBI IDCHEBI:176382
ChEBI NameDinorlithocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O3
Net Charge0
Average Mass348.527
Monoisotopic Mass348.26645
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C22H36O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h13-19,23H,4-12H2,1-3H3,(H,24,25)/t13-,14+,15+,16-,17+,18-,19-,21-,22+/m0/s1
InChIKeyMXPSDGOATJUNDN-SLUXPVAOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) blood plasma (BTO:0000131) MetaboLights (MTBLS2782) Strain: ICR Mouse [NCIT:C37408]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Dinorlithocholic acid (CHEBI:176382) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-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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