Dataset

Secoisolariciresinol

This MassBank record with Accession MSBNK-RIKEN-PR307975 contains the MS2 mass spectrum of Secoisolariciresinol with the InChIkey PUETUDUXMCLALY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
SMILES COC1=C(O)C=CC(CC(CO)C(CO)CC2=CC(OC)=C(O)C=C2)=C1
InChI Key PUETUDUXMCLALY-UHFFFAOYSA-N
Molecular Formula C20H26O6
Exact Mass 362.422 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-RIKEN-PR307975
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:44:11.210683
MetadataModified 2024-01-11T20:44:11.386036
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID60342978 EPA CompTox Dashboard
MCULE-2295548779 Mcule
CB12408216 ChemicalBook
HMDB0252297 Human Metabolome Database
586372 PubChem
J304.423H Nikkaji
60024745 NMRShiftDB
16002029 PubChem: Thomson Pharma
SCHEMBL325398 SureChEMBL
PD033046 ProbesDrugs
CHEMBL476284 ChEMBL
10904754 eMolecules
The data in this table is sourced from UniChem at EBI.