Dataset

Daphnoretin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00214 contains the MS2 mass spectrum of Daphnoretin with the InChIkey JRHMMVBOTXEHGJ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
SMILES COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
InChI Key JRHMMVBOTXEHGJ-UHFFFAOYSA-N
Molecular Formula C19H12O7
Exact Mass 352.058 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00214
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:52.789987
MetadataModified 2024-01-11T22:26:52.954947
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL508494 ChEMBL
C09216 KEGG Ligand
4837788 eMolecules
DTXSID00174250 EPA CompTox Dashboard
ZINC000000689683 ZINC
HY-N0699 MedChemExpress
HEGGAC CCDC
50241949 BindingDB
CB61390728 ChemicalBook
1A7Q3KY3LH FDA SRS
56376 Brenda
MTBLC4324 Metabolights
5281406 PubChem
PD087647 ProbesDrugs
15373806 PubChem: Thomson Pharma
2034-69-7 ACToR
4324 ChEBI
60023219 NMRShiftDB
MCULE-9653901495 Mcule
J419.756I Nikkaji
HMDB0250858 Human Metabolome Database
SCHEMBL13784417 SureChEMBL
The data in this table is sourced from UniChem at EBI.