Dataset

Linoleic acid 400 MHz in CDCl3 NMR data.1d

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.1dHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s194.d901
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D901
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:51:44.136020
MetadataModified	2025-02-03T16:33:51.650099
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : carbon.jxp Spectral Width : 314.0070760448474 number of data points : 65536 points relaxation time measurement : 2 seconds

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