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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 12:55, 10 January 2012 (Saving copy of the {{chembox}} taken from revid 470072924 of page Theogallin for the Chem/Drugbox validation project (updated: 'StdInChI', 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 12:55, 10 January 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 470072924 of page Theogallin for the Chem/Drugbox validation project (updated: 'StdInChI', 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 470072924 of page Theogallin with values updated to verified values.
Theogallin
Chemical structure of theogallin
Names
IUPAC name (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
Other names 3-O-Galloylquinic acid
Identifiers
3D model (JSmol)
ChEBI
ChemSpider
PubChem CID
InChI
  • InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1Key: LDPLFHGGZNSKDS-FTBFGRRBSA-N
SMILES
  • O=C(O)2(O)C(O)(O)(OC(=O)c1cc(O)c(O)c(O)c1)C2
Properties
Chemical formula C14H16O10
Molar mass 344.27 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