Dataset

Oleic acid 400 MHz in CDCl3 NMR data.2d

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

https://doi.org/10.7910/DVN/X5B0OI, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)O
InChI Key	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Molecular Formula	C18H34O2
Exact Mass	282.500 g/mol

Data and Resources

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

Field	Value
DOI	10.57992/nmrxiv.p33.s212.d1128
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1128
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:01:04.099205
MetadataModified	2024-09-23T09:36:57.587329
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 2774 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbc_pfg.jxp Spectral Width : [13.761894815973884, 250.19477286470737] number of data points : 4096 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
87550986	PubChem: Drugs of the Future
C00712	KEGG Ligand
CHEMBL8659	ChEMBL
1054	Guide to Pharmacology
16196	ChEBI
OLA	PDBe
476169	eMolecules
50150484	BindingDB
OLEIC ACID	DailyMed
OLEATE	rxnorm
OLEIC ACID	rxnorm
OLEIC ACID	clinicaltrials
HY-N1446	MedChemExpress
ZINC000006845860	ZINC
DTXSID1025809	EPA CompTox Dashboard
3400	DrugCentral
LMFA01030002	LipidMaps
488	Brenda
20918	Brenda
183037	Brenda
oleic acid	DailyMed
CB7228241	ChemicalBook
HMDB0000207	Human Metabolome Database
121942	Brenda
195593	Brenda
108791	Brenda
380	Brenda
48915	Brenda
34805	Brenda
MTBLC16196	Metabolights
10008720	NMRShiftDB
SCHEMBL1138	SureChEMBL
OLECAC	CCDC
J2.460K	Nikkaji
14750979	PubChem: Thomson Pharma
PD011439	ProbesDrugs
2UMI9U37CP	FDA SRS
445639	PubChem
68412-07-7	ACToR
The data in this table is sourced from UniChem at EBI.