Dataset

Linoleic acid 400 MHz in CDCl3 NMR data.2d

NMR data for linoleic acid contains: 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz in CDCl3 (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/UL7UJP, Harvard Dataverse, V1

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	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChI Key	OYHQOLUKZRVURQ-HZJYTTRNSA-N
Molecular Formula	C18H32O2
Exact Mass	280.400 g/mol

Data and Resources

Linoleic acid 400 MHz in CDCl3 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s194.d896
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D896
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:52:13.675716
MetadataModified	2024-09-23T09:36:10.943844
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosy.jxp Spectral Width : [18.790279460272032, 15.001571319128061] number of data points : 1280 points relaxation time measurement : 4 seconds

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