Dataset

a-Linolenic acid (NMR)

This MassBank record with Accession MSBNK-BS-BS001071 contains the MS2 mass spectrum of a-Linolenic acid (NMR) with the InChIkey DTOSIQBPPRVQHS-PDBXOOCHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
SMILES OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
InChI Key DTOSIQBPPRVQHS-PDBXOOCHSA-N
Molecular Formula C18H30O2
Exact Mass 278.225 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-BS-BS001071
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:54.491128
MetadataModified 2024-01-11T12:35:54.638122
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
46114 Brenda
CB9666441 ChemicalBook
HMDB0001388 Human Metabolome Database
CB2112323 ChemicalBook
66964 Brenda
2620 Brenda
101867 Brenda
1413 Brenda
42607 Brenda
90146 Brenda
5572 Brenda
6976 Brenda
43935 Brenda
4329 Brenda
PA449384 PharmGKB
MTBLC27432 Metabolights
32469 Brenda
DTXSID7025506 EPA CompTox Dashboard
LSM-42939 LINCS
4618 DrugCentral
ZINC000003802189 ZINC
50240347 BindingDB
228720 Brenda
LINOLENATE rxnorm
LINOLENIC ACID rxnorm
HY-N0728 MedChemExpress
LMFA01030152 LipidMaps
0RBV727H71 FDA SRS
PD010226 ProbesDrugs
60018784 NMRShiftDB
14750830 PubChem: Thomson Pharma
5280934 PubChem
J5.773H Nikkaji
SCHEMBL15282 SureChEMBL
DB00132 DrugBank
C06427 KEGG Ligand
CHEMBL8739 ChEMBL
1049 Guide to Pharmacology
27432 ChEBI
LNL PDBe
524832 eMolecules
The data in this table is sourced from UniChem at EBI.