 |
GDE : Summary
Code 
|
GDE
|
One-letter code 
|
X
|
Molecule name 
|
3,4,5-trihydroxybenzoic acid
|
Synonyms 
|
Gallate
|
Systematic names 
|
|
Formula 
|
C7 H6 O5
|
Formal charge 
|
0
|
Molecular weight 
|
170.12 Da
|
SMILES 
|
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 |
|
IUPAC InChI  | InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) |
IUPAC InChI key  | LNTHITQWFMADLM-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
18 (12 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2011-11-08
|
Last modified at 
|
2020-06-17
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|