Dataset

Protocatechuic aldehyde

This MassBank record with Accession MSBNK-BS-BS003264 contains the MS2 mass spectrum of Protocatechuic aldehyde with the InChIkey IBGBGRVKPALMCQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILES C1(=C(C(=C(C(=C1C(=O)[H])[H])O[H])O[H])[H])[H]
InChI Key IBGBGRVKPALMCQ-UHFFFAOYSA-N
Molecular Formula C7H6O3
Exact Mass 138.032 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003264
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:30.497077
MetadataModified 2024-01-11T12:37:30.686778
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15321446 PubChem: Thomson Pharma
PD071988 ProbesDrugs
Protocatechuic aldehyde Atlas
4PVP2HCH4T FDA SRS
139-85-5 ACToR
SCHEMBL36350 SureChEMBL
H6N PDBe
MCULE-8201140117 Mcule
8768 PubChem
20112325 NMRShiftDB
50205 Rhea
91692 Brenda
CB7784165 ChemicalBook
50192743 BindingDB
HMDB0059965 Human Metabolome Database
DB11268 DrugBank
125405 Brenda
3665 Brenda
136397 Brenda
2458 Brenda
502521 eMolecules
C16700 KEGG Ligand
CHEMBL222021 ChEMBL
50205 ChEBI
PROTOCATECHUALDEHYDE rxnorm
HY-N0295 MedChemExpress
MASBUD CCDC
J5.647B Nikkaji
2666 Brenda
ZINC000000013245 ZINC
DTXSID4074512 EPA CompTox Dashboard
4612 DrugCentral
The data in this table is sourced from UniChem at EBI.