Dataset

Enterodiol

This MassBank record with Accession MSBNK-RIKEN-PR303945 contains the MS2 mass spectrum of Enterodiol with the InChIkey DWONJCNDULPHLV-HOTGVXAUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
SMILES OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI Key DWONJCNDULPHLV-HOTGVXAUSA-N
Molecular Formula C18H22O4
Exact Mass 302.370 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-PR303945
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:33:16.704075
MetadataModified 2025-02-09T18:31:36.959592
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL120183 SureChEMBL
80226-00-2 ACToR
BZF4X2AWRP FDA SRS
60074747 NMRShiftDB
115089 PubChem
16218914 PubChem: Thomson Pharma
ZINC000002557414 ZINC
HMDB0005056 Human Metabolome Database
132252 Brenda
C18166 KEGG Ligand
CHEMBL471076 ChEMBL
J609.347G Nikkaji
DTXSID0047876 EPA CompTox Dashboard
81556 ChEBI
The data in this table is sourced from UniChem at EBI.