GDE

3,4,5-trihydroxybenzoic acid

Created:2011-11-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count18
Chiral Atom Count0
Bond Count18
Aromatic Bond Count6
2D diagram of GDE
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Chemical Component Summary

Name3,4,5-trihydroxybenzoic acid
SynonymsGallate
Systematic Name (OpenEye OEToolkits)3,4,5-tris(oxidanyl)benzoic acid
FormulaC7 H6 O5
Molecular Weight170.12
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(O)c(O)c(O)c1
SMILESCACTVS3.370OC(=O)c1cc(O)c(O)c(O)c1
SMILESOpenEye OEToolkits1.7.2c1c(cc(c(c1O)O)O)C(=O)O
Canonical SMILESCACTVS3.370 OC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILESOpenEye OEToolkits1.7.2 c1c(cc(c(c1O)O)O)C(=O)O
InChIInChI1.03 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKeyInChI1.03 LNTHITQWFMADLM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL288114
PubChem 370
ChEMBL CHEMBL288114
ChEBI CHEBI:30778
CCDC/CSD IJUMEG04, FOQREK, NAXHOL, PEFGEO, IJUMEG01, MUPPAP, DUNCIA, IJUMEG, JIQGAU, KONTIQ09, HUSJIQ, IJUMEG05, HUSHIO, PEFGEO01, IJUMEG02, MUPNUH, JOXBEF, ORIKIL, MUPNOB, KONTIQ03, KONTIQ10, IJUMEG03, DUNDEX, KONTIQ11, KONTIQ06, KONTIQ, HUVGAI, DUNDAT, DUNDOH, DUNCOG, AJACOG, IJUMEG06, KONTIQ01, HUVFUB, OWUQOO, KONTIQ07, KONTIQ08, LODHOD03, KONTIQ02, LODHOD, DUNCUM, AKISEU, LODHOD02, AYIWEM, LODHOD01, KONTIQ04, KONTIQ05, OBAFUW, EYURUO, LALVED
COD 2230263, 4516492, 4506054, 7224232, 7224234, 7224233, 7224235, 7224237, 4506384, 4506383, 4506385, 4506386, 4506387, 4517082, 4517083, 4507311, 4507312, 4507313, 4507314, 1556763, 1556764, 7246035, 7246036, 7246037, 7246038, 7246040, 7246041, 7246039, 7246043, 7246042, 2232421, 2108956, 4510989, 2200416, 4512557, 7119161, 7119245, 7119246, 4501803, 4501802, 4502540, 2010903, 2229311, 2229638