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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 10:21, 20 February 2012 (Saving copy of the {{chembox}} taken from revid 451333365 of page Taurochenodeoxycholic_acid for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 10:21, 20 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 451333365 of page Taurochenodeoxycholic_acid for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 451333365 of page Taurochenodeoxycholic_acid with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name -phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
Other names 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; Chenodeoxycholyltaurine; Chenyltaurine
Identifiers
3D model (JSmol)
ChEBI
ChEMBL
ChemSpider
PubChem CID
InChI
  • InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1Key: BHTRKEVKTKCXOH-BJLOMENOSA-N
  • InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1Key: BHTRKEVKTKCXOH-BJLOMENOBE
SMILES
  • O=S(=O)(O)CCNC(=O)CC(1CC21(C)CC42(O)C3C(O)CC34C)C
Properties
Chemical formula C26H45NO6S
Molar mass 499.71 g·mol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound