CHEBI:197207 - Taurochenodeoxycholate-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 Taurochenodeoxycholate-7-sulfate
ChEBI ID CHEBI:197207
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H43NO9S2.Na.Na
Net Charge 0
Average Mass 623.730
Monoisotopic Mass 623.21746
InChI InChI=1S/C26H45NO9S2.2Na/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);;/q;2*+1/p-2/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-;;/m1../s1
InChIKey DFQIEFSTRRYQEB-ZRVCAELKSA-L
SMILES S(O[C@H]1C2C3[C@@]([C@](CC3)([C@@H](CCC(=O)NCCS([O-])(=O)=O)C)[H])(CCC2[C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)C)([O-])(=O)=O.[Na+].[Na+]
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Taurochenodeoxycholate-7-sulfate (CHEBI:197207) is a bile acid (CHEBI:3098)
IUPAC Name
disodium;2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-sulonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate
Manual Xref Database
4957657 ChemSpider
View more database links