Dataset

9Z,12Z-Linoleic acid (NMR)

This MassBank record with Accession MSBNK-BS-BS001067 contains the MS2 mass spectrum of 9Z,12Z-Linoleic acid (NMR) with the InChIkey OYHQOLUKZRVURQ-HZJYTTRNSA-N.

Chemical Info

InChI	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
SMILES	OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
InChI Key	OYHQOLUKZRVURQ-HZJYTTRNSA-N
Molecular Formula	C18H32O2
Exact Mass	280.240 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-BS001067
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:20.722716
MetadataModified	2024-01-11T12:34:20.895032
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
22231	BindingDB
LINOLA	CCDC
J4.801A	Nikkaji
SCHEMBL7067	SureChEMBL
ZINC000004474613	ZINC
3323	DrugCentral
LMFA01030120	LipidMaps
DTXSID2025505	EPA CompTox Dashboard
LSM-42867	LINCS
HY-N0729	MedChemExpress
LINOLEIC ACID	clinicaltrials
LINOLEIC ACID	rxnorm
LINOLEATE	rxnorm
LINOLEIC ACID	DailyMed
225329	Brenda
228714	Brenda
C01595	KEGG Ligand
EIC	PDBe
CHEMBL267476	ChEMBL
17351	ChEBI
1052	Guide to Pharmacology
26755855	eMolecules
206199	Brenda
208330	Brenda
HMDB0000673	Human Metabolome Database
DB14104	DrugBank
CB9125821	ChemicalBook
13238	Brenda
808	Brenda
84984	Brenda
MTBLC17351	Metabolights
35229	Brenda
8327	Brenda
8792	Brenda
55517	Brenda
175498	Brenda
181723	Brenda
20089	Brenda
48907	Brenda
428	Brenda
30147	Brenda
108790	Brenda
14245	Brenda
14897568	PubChem: Thomson Pharma
506-21-8	ACToR
2197-37-7	ACToR
9KJL21T0QJ	FDA SRS
221817	Brenda
PD013641	ProbesDrugs
60018537	NMRShiftDB
80969-37-5	ACToR
5280450	PubChem
524840	eMolecules
The data in this table is sourced from UniChem at EBI.