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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 17:42, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 456501852 of page 3,4,5-Tri-O-galloylquinic_acid for the Chem/Drugbox validation project (updated: 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 17:42, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 456501852 of page 3,4,5-Tri-O-galloylquinic_acid for the Chem/Drugbox validation project (updated: 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 456501852 of page 3,4,5-Tri-O-galloylquinic_acid with values updated to verified values.
3,4,5-Tri-O-galloylquinic acid
Chemical structure of 3,4,5-tri-O-galloylquinic acid
Names
IUPAC name (1S,3R,4S,5R)-1-Hydroxy-3,4,5-tris((3,4,5-trihydroxybenzoyl)oxy)cyclohexanecarboxylic acid
Other names TGQA
(3R,5R)-1-Hydroxy-3,4,5-tris(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
InChI
  • InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23-,28+/m1/s1Key: PEOHIPMSHPWYAQ-LGFATHPOSA-N
  • Key: PEOHIPMSHPWYAQ-LGFATHPOBS
  • Key: PEOHIPMSHPWYAQ-LGFATHPOSA-N
SMILES
  • O1(C(O)=O)C(OC(C2=CC(O)=C(O)C(O)=C2)=O)(OC(C3=CC(O)=C(O)C(O)=C3)=O)(OC(C4=CC(O)=C(O)C(O)=C4)=O)C1
  • c1c(c(c(cc1C(=O)O2((C(C2)(O)C(=O)O)OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O)O
Properties
Chemical formula C28H24O18
Molar mass 648.482 g·mol
Density 1.98g/cm
Boiling point 1114.4 °C @ 760mmHg
Hazards
Flash point 364.6
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound