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CHEBI:197117 - 3,7,23-Trioxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:197117
ChEBI Name3,7,23-Trioxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O5
Net Charge0
Average Mass402.531
Monoisotopic Mass402.24062
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC(=O)C(=O)O)[C@]1([H])C(=O)C2
InChIInChI=1S/C24H34O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-14,16-18,21H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,21+,23+,24-/m1/s1
InChIKeyYRDDZRGJIYRFQD-OWRWMAFVSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,7,23-Trioxo-5beta-cholan-24-oic Acid (CHEBI:197117) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxopentanoic acid
Manual XrefsDatabases
4447180ChemSpider
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