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CHEBI:187761 - 3,7,12-Trioxochola-1,4-dien-24-oic Acid

ChEBI IDCHEBI:187761
ChEBI Name3,7,12-Trioxochola-1,4-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O5
Net Charge0
Average Mass398.499
Monoisotopic Mass398.20932
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])C(=O)CC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyOWMHJRCOYHXTBV-UJRQNWHJSA-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)
3,7,12-Trioxochola-1,4-dien-24-oic Acid (CHEBI:187761) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-6,8,9,11,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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