CHEBI:166738 - Taurochenodeoxycholic acid 7-sulfate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Taurochenodeoxycholic acid 7-sulfate
ChEBI ID CHEBI:166738
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H45NO9S2
Net Charge 0
Average Mass 579.760
Monoisotopic Mass 579.25357
InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey WTKQKSAFONWCMW-BJLOMENOSA-N
SMILES S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
ChEBI Ontology
Outgoing Taurochenodeoxycholic acid 7-sulfate (CHEBI:166738) is a bile acid taurine conjugate (CHEBI:23219)
IUPAC Name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonic acid
Manual Xrefs Databases
24850142 ChemSpider
HMDB0002498 HMDB
LMST05020030 LIPID MAPS
View more database links