Dataset

Catechin

This MassBank record with Accession MSBNK-BS-BS003014 contains the MS2 mass spectrum of Catechin with the InChIkey PFTAWBLQPZVEMU-DZGCQCFKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
SMILES C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
Molecular Formula C15H14O6
Exact Mass 290.079 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-BS003014
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:50.630440
MetadataModified 2024-01-11T12:35:50.826201
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J9.391B Nikkaji
LUXWOR CCDC
20144325 NMRShiftDB
SCHEMBL19741 SureChEMBL
PD002153 ProbesDrugs
8R1V1STN48 FDA SRS
7295-85-4 ACToR
100786-01-4 ACToR
9064 PubChem
14873347 PubChem: Thomson Pharma
15270813 PubChem: Thomson Pharma
154-23-4 ACToR
12489 Brenda
HMDB0002780 Human Metabolome Database
125926 Brenda
107792 Brenda
2453 Brenda
172016 Brenda
11219 Brenda
135214 Brenda
MTBLC15600 Metabolights
MCULE-1532117250 Mcule
CB0428149 ChemicalBook
LSM-45741 LINCS
DB14086 DrugBank
cianidanol DailyMed
15600 Rhea
5J4Y243W61 FDA SRS
1437 Brenda
DTXSID3022322 EPA CompTox Dashboard
629 DrugCentral
LMPK12020001 LipidMaps
CATECHIN clinicaltrials
HY-N0898 MedChemExpress
CIANIDANOL clinicaltrials
CATECHIN rxnorm
237754 Brenda
CIANIDANOL DailyMed
225101 Brenda
60836 BindingDB
23416 BindingDB
ZINC000000119983 ZINC
15600 ChEBI
KXN PDBe
CHEMBL311498 ChEMBL
12015669 PubChem: Drugs of the Future
C06562 KEGG Ligand
1935773 eMolecules
The data in this table is sourced from UniChem at EBI.