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

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

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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
MTBLC27432	Metabolights
PA449384	PharmGKB
46114	Brenda
CB9666441	ChemicalBook
32469	Brenda
CB2112323	ChemicalBook
MolPort-003-937-817	MolPort
HMDB0001388	Human Metabolome Database
66964	Brenda
101867	Brenda
2620	Brenda
1413	Brenda
42607	Brenda
90146	Brenda
5572	Brenda
6976	Brenda
43935	Brenda
4329	Brenda
5280934	PubChem
PD010226	ProbesDrugs
14750830	PubChem: Thomson Pharma
0RBV727H71	FDA SRS
DB00132	DrugBank
C06427	KEGG Ligand
CHEMBL8739	ChEMBL
1049	Guide to Pharmacology
27432	ChEBI
LNL	PDBe
524832	eMolecules
60018784	NMRShiftDB
228720	Brenda
ZINC000003802189	ZINC
LINOLENATE	rxnorm
HY-N0728	MedChemExpress
LSM-42939	LINCS
DTXSID7025506	EPA CompTox Dashboard
LMFA01030152	LipidMaps
4618	DrugCentral
LINOLENIC ACID	rxnorm
50240347	BindingDB
J5.773H	Nikkaji
SCHEMBL15282	SureChEMBL
The data in this table is sourced from UniChem at EBI.