Dataset

Enterolactone

This MassBank record with Accession MSBNK-RIKEN-PR304019 contains the MS2 mass spectrum of Enterolactone with the InChIkey HVDGDHBAMCBBLR-PBHICJAKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1
SMILES OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1
InChI Key HVDGDHBAMCBBLR-PBHICJAKSA-N
Molecular Formula C18H18O4
Exact Mass 298.338 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-PR304019
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:28:06.843939
MetadataModified 2025-02-09T18:39:07.276682
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J454.066B Nikkaji
CEPTEW CCDC
HMDB0006101 Human Metabolome Database
X01E7E1D6H FDA SRS
81555 ChEBI
ZINC000000001360 ZINC
C18165 KEGG Ligand
16536022 PubChem: Thomson Pharma
114739 PubChem
PD021421 ProbesDrugs
509371 eMolecules
SCHEMBL11306724 SureChEMBL
CHEMBL2391150 ChEMBL
The data in this table is sourced from UniChem at EBI.