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CHEBI:181120 - Ursodeoxycholic Acid Methyl Ester

ChEBI IDCHEBI:181120
ChEBI NameUrsodeoxycholic Acid Methyl Ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O4
Net Charge0
Average Mass406.607
Monoisotopic Mass406.30831
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)OC)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKeyGRQROVWZGGDYSW-ZQMFMVRBSA-N
ChEBI Ontology
Outgoing Relation(s)
Ursodeoxycholic Acid Methyl Ester (CHEBI:181120) is a cholanoid (CHEBI:36078)
IUPAC Name 
methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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