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CHEBI:183110 - Ursodeoxycholic Acid-D4

ChEBI IDCHEBI:183110
ChEBI NameUrsodeoxycholic Acid-D4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36D4O4
Net Charge0
Average Mass396.604
Monoisotopic Mass396.31777
SMILES[H][C@]12C3CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]3(C)CCC1[C@@]1(C)CC([2H])([2H])[C@@H](O)C([2H])([2H])[C@@]1([H])C[C@@H]2O
InChIInChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18?,19?,20+,22+,23+,24-/m1/s1/i8D2,12D2
InChIKeyRUDATBOHQWOJDD-UQDNBFFBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS1257) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
Ursodeoxycholic Acid-D4 (CHEBI:183110) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,5S,7S,8R,10S,13R,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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32820461ChemSpider