EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:181198 - Methionine conjugated chenodeoxycholic acid

ChEBI IDCHEBI:181198
ChEBI NameMethionine conjugated chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H49NO5S
Net Charge0
Average Mass523.780
Monoisotopic Mass523.33314
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)NC(CCSC)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1
InChIKeyCDNGTOVFEUSMMG-AVINCHNBSA-N
ChEBI Ontology
Outgoing Relation(s)
Methionine conjugated chenodeoxycholic acid (CHEBI:181198) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,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]amino]-4-methylsulanylbutanoic acid