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CHEBI:176830 - Alanine conjugated chenodeoxycholic acid

ChEBI IDCHEBI:176830
ChEBI NameAlanine conjugated chenodeoxycholic 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)NC(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1
InChIKeyHHGKPVQSNIVPPF-STVJXAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS2531)
ChEBI Ontology
Outgoing Relation(s)
Alanine conjugated chenodeoxycholic acid (CHEBI:176830) 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]propanoic acid