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CHEBI:166707 - 3,7,12-Trioxochola-1,5-dien-24-oic acid

ChEBI IDCHEBI:166707
ChEBI Name3,7,12-Trioxochola-1,5-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)C=C2CC(=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/h8-9,11,13,16-18,22H,4-7,10,12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyYOXRGYRGBIKDNJ-UJRQNWHJSA-N
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-1,5-dien-24-oic acid (CHEBI:166707) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,8,9,11,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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