Dataset

13-HOTrE

This MassBank record with Accession MSBNK-Chubu_Univ-UT000056 contains the MS2 mass spectrum of 13-HOTrE with the InChIkey KLLGGGQNRTVBSU-FQSPHKRJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
SMILES CCC=CCC(O)C=CC=CCCCCCCCC(O)=O
InChI Key KLLGGGQNRTVBSU-FQSPHKRJSA-N
Molecular Formula C18H30O3
Exact Mass 294.219 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-UT000056
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:58:54.739007
MetadataModified 2025-02-09T08:58:26.921165
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC84441 Metabolights
ZINC000034961834 ZINC
16061072 PubChem
46527576 PubChem: Thomson Pharma
221363 Brenda
PD020941 ProbesDrugs
C16316 KEGG Ligand
T24 PDBe
LMFA02000051 LipidMaps
84441 ChEBI
J793.419J Nikkaji
The data in this table is sourced from UniChem at EBI.