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CHEBI:176410 - 3beta-Hydroxychola-5,16-dien-24-oic Acid

ChEBI IDCHEBI:176410
ChEBI Name3beta-Hydroxychola-5,16-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O3
Net Charge0
Average Mass372.549
Monoisotopic Mass372.26645
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C([C@H](C)CCC(=O)O)=CC[C@@]21[H]
InChIInChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,7,15,17-18,20-21,25H,4,6,8-14H2,1-3H3,(H,26,27)/t15-,17+,18+,20+,21+,23+,24-/m1/s1
InChIKeyDEQAPBOSYFPJKQ-IMRKFHMDSA-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)
3beta-Hydroxychola-5,16-dien-24-oic Acid (CHEBI:176410) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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