CHEBI:181120 - Ursodeoxycholic Acid Methyl Ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Ursodeoxycholic Acid Methyl Ester
ChEBI ID CHEBI:181120
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H42O4
Net Charge 0
Average Mass 406.607
Monoisotopic Mass 406.30831
InChI InChI=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
InChIKey GRQROVWZGGDYSW-ZQMFMVRBSA-N
SMILES O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(OC)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
ChEBI Ontology
Outgoing 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
Manual Xref Database
7977227 ChemSpider
View more database links