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CHEBI:178065 - Cholic acid-2,2,4,4-d4

Default Structure
ChEBI IDCHEBI:178065
ChEBI NameCholic acid-2,2,4,4-d4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36D4O5
Net Charge0
Average Mass412.603
Monoisotopic Mass412.31268
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)[C@@H](O)C[C@]1([H])[C@@]3(C)CC([2H])([2H])[C@@H](O)C([2H])([2H])[C@@]3([H])C[C@@H](O)[C@@]21[H]
InChIInChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2
InChIKeyBHQCQFFYRZLCQQ-YFEOEUIKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2187)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Cholic acid-2,2,4,4-d4 (CHEBI:178065) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
17345133ChemSpider
Registry NumbersSources
CAS:116380-66-6ChemIDplus