3,4-dihydroxymandelic acid   Click here for help

GtoPdb Ligand ID: 6633

Abbreviated name: DHMA
Synonyms: DOMA
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 97.99
Molecular weight 184.04
XLogP -0.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(c1ccc(c(c1)O)O)O
Isomeric SMILES OC(=O)C(c1ccc(c(c1)O)O)O
InChI InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
InChI Key RGHMISIYKIHAJW-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
Synonyms Click here for help
DOMA
Database Links Click here for help
CAS Registry No. 775-01-9 (source: Scifinder)
ChEBI CHEBI:27637
GtoPdb PubChem SID 178103246
PubChem CID 85782
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Wikipedia 3,4-Dihydroxymandelic_acid