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CHEBI:197207 - Taurochenodeoxycholate-7-sulfate

ChEBI IDCHEBI:197207
ChEBI NameTaurochenodeoxycholate-7-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H43NO9S2.2Na
Net Charge0
Average Mass623.742
Monoisotopic Mass623.21746
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@@]3(C)C(CC[C@]3([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])C1[C@H](OS(=O)(=O)[O-])C2.[Na+].[Na+]
InChIInChI=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
InChIKeyDFQIEFSTRRYQEB-ZRVCAELKSA-L
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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
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