bmse000329 3,4-Dihydroxyphenylacetic acid at BMRB

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3,4-Dihydroxyphenylacetic acid

homoprotocatechuic acid; Acetic acid, (3,4-dihydroxyphenyl)-; 3,4-Dihydroxyphenyl acetic acid; 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID; 3,4-Dihydroxyphenylacetic acid; 3,4-Dihydroxyphenyl acetate; dopacetic acid; (3,4-dihydroxyphenyl)acetic acid; DOPAC; Benzeneacetic acid, 3,4-dihydroxy-; 3,4-Dihydroxyphenylacetate

Molecular Formula: C8 H8 O4
Natural Isotopic Abundance Mass: 168.14672
Mono-Isotopic Molecular Masses: C12N14: 168.0422587452; C13N14: 176.0690974476; C12N15: 168.0422587452; C13N15: 176.0690974476

3,4-Dihydroxyphenylacetic acid

InCHi String:
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

canonical and isomeric SMILES:
C1=CC(=C(C=C1CC(=O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(3,4-dihydroxyphenyl)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(3,4-dihydroxyphenyl)ethanoic acid

PubChem Substance (SID):   85165129   10399848   24438914
PubChem Compound (CID):   547
KEGG: Compound ID   C01161
CAS Registry IDs:   102-32-9
PDB Chemical Component   DHY   HAA
Miscellaneous Databases and IDs:   BioCyc CPD-782   Shanghai Institute of Organic Chemistry 3pcn   ChEBI CHEBI:41941   ChemSpider 15765504   NIST 1534838869   ChemBank NCIOpen2_000518   NCGC NCGC00093838-03   NMRShiftDB 20039580   Sigma-Aldrich 850217_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.