Dataset

Linoelaidic acid

This MassBank record with Accession MSBNK-BS-BS003986 contains the MS mass spectrum of Linoelaidic acid with the InChIkey OYHQOLUKZRVURQ-AVQMFFATSA-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	C(C(C(C(C(/C(=C(/C(/C(=C(/C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])\[H])/[H])([H])[H])\[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key	OYHQOLUKZRVURQ-AVQMFFATSA-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-BS003986
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:49.014836
MetadataModified	2025-02-09T08:49:04.652102
MetadataPublished	2017-12-01
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5282457	PubChem
60019242	NMRShiftDB
15467371	PubChem: Thomson Pharma
60-33-3	ACToR
PD020553	ProbesDrugs
969902	eMolecules
ZINC000003802188	ZINC
125586	Brenda
HMDB0006270	Human Metabolome Database
DTXSID50897508	EPA CompTox Dashboard
143013	Brenda
109345	Brenda
MTBLC75108	Metabolights
75108	ChEBI
SCHEMBL120856	SureChEMBL
CHEMBL93204	ChEMBL
LMFA01030123	LipidMaps
SCHEMBL18133791	SureChEMBL
95231	Brenda
J294.477D	Nikkaji
J12.231I	Nikkaji
220312	Brenda
7552P0K6PN	FDA SRS
The data in this table is sourced from UniChem at EBI.