Dataset

3,4-Dihydroxyphenylacetate, Dopacetic acid, DOPAC, 3,4-dihydroxyphenylacetic acid, Homoprotocatechuic acid, 4-Carboxymethylpyrocatechol, 3,4-Dihydroxybenzeneacetic acid, Pyrocatechol-4-acetic Acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS046607 contains the MS2 mass spectrum of 3,4-Dihydroxyphenylacetate, Dopacetic acid, DOPAC, 3,4-dihydroxyphenylacetic acid, Homoprotocatechuic acid, 4-Carboxymethylpyrocatechol, 3,4-Dihydroxybenzeneacetic acid, Pyrocatechol-4-acetic Acid with the InChIkey CFFZDZCDUFSOFZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
SMILES C1=CC(=C(C=C1CC(=O)O)O)O
InChI Key CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Molecular Formula C8H8O4
Exact Mass 168.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS046607
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:27:40.674751
MetadataModified 2025-02-09T19:06:30.627093
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15339635 PubChem: Thomson Pharma
547 PubChem
SCHEMBL36348 SureChEMBL
102-32-9 ACToR
PD002747 ProbesDrugs
502826 eMolecules
41941 ChEBI
20039580 NMRShiftDB
MCULE-3883489471 Mcule
MTBLC41941 Metabolights
23373 Brenda
838 Brenda
2392 Brenda
8263 Brenda
ZINC000000388555 ZINC
163952 Brenda
204573 Brenda
43242 Brenda
HMDB0001336 Human Metabolome Database
CB7358779 ChemicalBook
97417 Brenda
CHEMBL1284 ChEMBL
DHY PDBe
C01161 KEGG Ligand
DB01702 DrugBank
J804D Nikkaji
DTXSID9074430 EPA CompTox Dashboard
KEX5N0R4N5 FDA SRS
29946 Brenda
HY-W001080 MedChemExpress
52946 BindingDB
NELTON CCDC
The data in this table is sourced from UniChem at EBI.