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CHEBI:181106 - Phenylalanine conjugated chenodeoxycholic acid

ChEBI IDCHEBI:181106
ChEBI NamePhenylalanine conjugated chenodeoxycholic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H49NO5
Net Charge0
Average Mass539.757
Monoisotopic Mass539.36107
SMILES[H][C@@]12C[C@H](O)CCC1(C)[C@@]1([H])CCC3(C)[C@@H](C(C)CCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-25-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30,35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20?,22-,23+,24+,25-,26-,27-,28+,30-,32?,33?/m0/s1
InChIKeyCEMZGPKUKMFNNF-LNBXEASJSA-N
ChEBI Ontology
Outgoing Relation(s)
Phenylalanine conjugated chenodeoxycholic acid (CHEBI:181106) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
(2S)-2-[4-[(3R,5S,7R,8R,9S,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]pentanoylamino]-3-phenylpropanoic acid