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CHEBI:176831 - Alanine conjugated cholic acid

Default Structure
ChEBI IDCHEBI:176831
ChEBI NameAlanine conjugated cholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO6
Net Charge0
Average Mass479.658
Monoisotopic Mass479.32469
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[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/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1
InChIKeyAZWGEBXBDOIOHW-RXUONNPESA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS2531)
ChEBI Ontology
Outgoing Relation(s)
Alanine conjugated cholic acid (CHEBI:176831) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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