Dataset

12-HEPE

This MassBank record with Accession MSBNK-Chubu_Univ-UT000021 contains the MS2 mass spectrum of 12-HEPE with the InChIkey MCRJLMXYVFDXLS-UOLHMMFFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
SMILES CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O
InChI Key MCRJLMXYVFDXLS-UOLHMMFFSA-N
Molecular Formula C20H30O3
Exact Mass 318.219 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-Chubu_Univ-UT000021
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:47:06.477276
MetadataModified 2024-01-11T12:47:06.630461
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD020997 ProbesDrugs
80000003 NMRShiftDB
5283191 PubChem
MTBLC88345 Metabolights
88345 ChEBI
SSF5HC6069 FDA SRS
LMFA03070008 LipidMaps
SCHEMBL15529982 SureChEMBL
ZINC000014449723 ZINC
The data in this table is sourced from UniChem at EBI.