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

molecular Image
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

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.