Dataset

Protocatechuic aldehyde

This MassBank record with Accession MSBNK-BS-BS003266 contains the MS mass spectrum of Protocatechuic aldehyde with the InChIkey IBGBGRVKPALMCQ-UHFFFAOYSA-N.

Chemical Info

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

Protocatechuic aldehydeHTML
Explore
- More information
- Go to resource

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-BS003266
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:39:43.995617
MetadataModified	2025-02-09T08:49:25.918723
MetadataPublished	2017-12-01
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
8768	PubChem
15321446	PubChem: Thomson Pharma
PD071988	ProbesDrugs
H6N	PDBe
4PVP2HCH4T	FDA SRS
139-85-5	ACToR
SCHEMBL36350	SureChEMBL
Protocatechuic aldehyde	Atlas
502521	eMolecules
136397	Brenda
2458	Brenda
3665	Brenda
125405	Brenda
DB11268	DrugBank
HMDB0059965	Human Metabolome Database
CB7784165	ChemicalBook
50192743	BindingDB
91692	Brenda
20112325	NMRShiftDB
MCULE-8201140117	Mcule
C16700	KEGG Ligand
CHEMBL222021	ChEMBL
50205	ChEBI
50205	Rhea
PROTOCATECHUALDEHYDE	rxnorm
HY-N0295	MedChemExpress
2666	Brenda
MASBUD	CCDC
4612	DrugCentral
ZINC000000013245	ZINC
J5.647B	Nikkaji
DTXSID4074512	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.