GDE
3,4,5-trihydroxybenzoic acid
| Created: | 2011-11-08 |
| Last modified: | 2020-06-05 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 18 |
| Chiral Atom Count | 0 |
| Bond Count | 18 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
|---|---|
| Name | 3,4,5-trihydroxybenzoic acid |
| Synonyms | Gallate |
| Systematic Name (OpenEye OEToolkits) | 3,4,5-tris(oxidanyl)benzoic acid |
| Formula | C7 H6 O5 |
| Molecular Weight | 170.12 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(O)c(O)c(O)c1 |
| SMILES | CACTVS | 3.370 | OC(=O)c1cc(O)c(O)c(O)c1 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1c(cc(c(c1O)O)O)C(=O)O |
| Canonical SMILES | CACTVS | 3.370 | OC(=O)c1cc(O)c(O)c(O)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.2 | c1c(cc(c(c1O)O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) |
| InChIKey | InChI | 1.03 | LNTHITQWFMADLM-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| 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 | 4510989, 7224232, 7224233, 7224234, 7224237, 7224235, 4512557, 4501802, 4501803, 4502540, 2232421, 7119161, 7119245, 7119246, 4506054, 4506383, 4506385, 4506384, 4506387, 4506386, 4516492, 1556763, 1556764, 2229311, 4507311, 4507312, 4507313, 4507314, 4517082, 4517083, 2229638, 2200416, 2230263, 2010903 |
