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CHEBI:181793 - Sarcoursodeoxycholic acid

ChEBI IDCHEBI:181793
ChEBI NameSarcoursodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO5
Net Charge0
Average Mass463.659
Monoisotopic Mass463.32977
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)N(C)CC(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C27H45NO5/c1-16(5-8-23(31)28(4)15-24(32)33)19-6-7-20-25-21(10-12-27(19,20)3)26(2)11-9-18(29)13-17(26)14-22(25)30/h16-22,25,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,25+,26+,27-/m1/s1
InChIKeyYZYBIGOLMMAZFK-IMLYGNJHSA-N
ChEBI Ontology
Outgoing Relation(s)
Sarcoursodeoxycholic acid (CHEBI:181793) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(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]pentanoyl]-methylamino]acetic acid
Manual XrefsDatabases
107562749ChemSpider
Registry NumbersSources
CAS:88446-87-1ChemIDplus