EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:176832 - Threonine conjugated chenodeoxycholic acid

ChEBI IDCHEBI:176832
ChEBI NameThreonine conjugated chenodeoxycholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO6
Net Charge0
Average Mass493.685
Monoisotopic Mass493.34034
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(C(=O)O)C(C)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12-28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3,(H,29,33)(H,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,25?,27+,28-/m1/s1
InChIKeyFDLBWFQZCBIUPV-JPWRXKRQSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS2531)
ChEBI Ontology
Outgoing Relation(s)
Threonine conjugated chenodeoxycholic acid (CHEBI:176832) 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]-3-hydroxybutanoic acid