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CHEBI:166741 - Taurodehydrocholic acid
| Formula | C26H39NO7S |
| Net Charge | 0 |
| Average Mass | 509.665 |
| Monoisotopic Mass | 509.24472 |
| SMILES | [H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])C(=O)C2 |
| InChI | InChI=1S/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1 |
| InChIKey | UBDJSBRKNHQFPD-PYGYYAGESA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Taurodehydrocholic acid (CHEBI:166741) is a bile acid taurine conjugate (CHEBI:23219) |
| IUPAC Name |
|---|
| 2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid |