vanillylmandelic acid   Click here for help

GtoPdb Ligand ID: 6645

Abbreviated name: VMA
Compound class: Metabolite
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 86.99
Molecular weight 198.05
XLogP -0.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc(ccc1O)C(C(=O)O)O
Isomeric SMILES COc1cc(ccc1O)C(C(=O)O)O
InChI InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
InChI Key CGQCWMIAEPEHNQ-UHFFFAOYSA-N