Dataset

Linoleic acid 400 MHz in CDCl3 NMR data.hmbc

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.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s194.d893
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D893
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:31:34.434639
MetadataModified	2024-09-23T09:27:52.294240
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['13C', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : ghmbcad_auto.jxp Spectral Width : number of data points : points relaxation time measurement : seconds

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.