Dataset

3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOIC ACID

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP007237 contains the MS mass spectrum of 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOIC ACID with the InChIkey QAIPRVGONGVQAS-DUXPYHPUSA-N.

Chemical Info

InChI	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
SMILES	C1=CC(=C(C=C1/C=C/C(=O)O)O)O
InChI Key	QAIPRVGONGVQAS-DUXPYHPUSA-N
Molecular Formula	C9H8O4
Exact Mass	180.042 g/mol

Data and Resources

3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOIC ACIDHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP007237
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:56:31.138775
MetadataModified	2024-01-11T15:56:31.293639
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL145	ChEMBL
DB01880	DrugBank
C01481	KEGG Ligand
16433	ChEBI
DHC	PDBe
C01197	KEGG Ligand
22395875	PubChem: Drugs of the Future
476446	eMolecules
CAFFEIC ACID	DailyMed
CAFFEIC ACID	rxnorm
CB2281063	ChemicalBook
CAFFEIC ACID	clinicaltrials
HY-N0172	MedChemExpress
ZINC000000058172	ZINC
LSM-43168	LINCS
426	Brenda
4375	BindingDB
689043	PubChem
CB6281061	ChemicalBook
202162	Brenda
11723	Brenda
109669	Brenda
12328	Brenda
12329	Brenda
166229	Brenda
1276	Brenda
10495	Brenda
MTBLC16433	Metabolights
FESNOG	CCDC
MCULE-7843599914	Mcule
20039649	NMRShiftDB
5155	Guide to Pharmacology
J309.143K	Nikkaji
J1.524E	Nikkaji
HMDB0001964	Human Metabolome Database
PD000777	ProbesDrugs
U2S3A33KVM	FDA SRS
501-16-6	ACToR
15171314	PubChem: Thomson Pharma
SCHEMBL23358	SureChEMBL
Caffeic-acid	Selleck
71693-97-5	ACToR
The data in this table is sourced from UniChem at EBI.