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CHEBI:181108 - Putative Chenodeoxycholic acid Phenylalanine conjugate
| Formula | C33H49NO5 |
| Net Charge | 0 |
| Average Mass | 539.757 |
| Monoisotopic Mass | 539.36107 |
| SMILES | CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C |
| InChI | InChI=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) |
| InChIKey | CEMZGPKUKMFNNF-UHFFFAOYSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Putative Chenodeoxycholic acid Phenylalanine conjugate (CHEBI:181108) is a bile acid glycine conjugate (CHEBI:36255) |
| IUPAC Name |
|---|
| 2-[4-(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 |