Dataset

Enterolactone; LC-ESI-QTOF; MS2

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

Chemical Information

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

EnterolactoneHTML

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Related Molecule ⌄

(3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

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
MetadataPublished	2019-03-28
Related Molecule	(3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

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.