Protocatechuic acid

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Systematic / IUPAC Name: 3,4-Dihydroxybenzoic acid

ID: Reference144

Other Names: Benzoic acid, 3,4-dihydroxy-;
4-Carboxy-1,2-dihydroxybenzene;
3,4-Dihydroxybenzoate;
4,5-Dihydroxybenzoic acid;
3,4-Dihydroxy benzoic acid ; more

Formula: C7H6O4

Class: Endogenous Metabolites

Spectral Data

Protocatechuic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 217
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/10/2014 7:58:54 AM
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Identificators

InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChI Key YQUVCSBJEUQKSH-UHFFFAOYSA-N
Canonical SMILES C1=CC(=C(C=C1C(=O)O)O)O
CAS 99503
Splash
Other Names Benzoic acid, 3,4-dihydroxy-;
4-Carboxy-1,2-dihydroxybenzene;
3,4-Dihydroxybenzoate;
4,5-Dihydroxybenzoic acid;
3,4-Dihydroxy benzoic acid;
Catechol-4-carboxylic acid;
Protocatechuate;
β-Resorcylate;
3,4-Dihydrobenzoic acid

In Other Databases

ChEBI CHEBI:36062
Wikipedia Protocatechuic acid
ChemIDPlus 000099503
HMDb HMDB01856; HMDB01856
ChEMBL CHEMBL37537
ChemSpider 71
PubChem 72
KEGG C00230