vanillylmandelic acid   Click here for help

GtoPdb Ligand ID: 6645

Abbreviated name: VMA
Compound class: Metabolite
2D Structure
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Physico-chemical Properties
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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
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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
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Molecular structure representations generated using Open Babel