Dataset

Oleic acid 400 MHz in CDCl3 NMR data.hmbc

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.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s212.d1124
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1124
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:00:56.121413
MetadataModified	2024-09-23T09:36:56.777850
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 : hmbc_pfg.jxp Spectral Width : number of data points : points relaxation time measurement : 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
OLEIC ACID	DailyMed
OLEIC ACID	rxnorm
OLEATE	rxnorm
OLEIC ACID	clinicaltrials
HY-N1446	MedChemExpress
DTXSID1025809	EPA CompTox Dashboard
LMFA01030002	LipidMaps
3400	DrugCentral
ZINC000006845860	ZINC
SCHEMBL1138	SureChEMBL
10008720	NMRShiftDB
J2.460K	Nikkaji
OLECAC	CCDC
50150484	BindingDB
476169	eMolecules
CB7228241	ChemicalBook
oleic acid	DailyMed
183037	Brenda
20918	Brenda
MTBLC16196	Metabolights
34805	Brenda
48915	Brenda
380	Brenda
488	Brenda
108791	Brenda
195593	Brenda
121942	Brenda
HMDB0000207	Human Metabolome Database
445639	PubChem
PD011439	ProbesDrugs
14750979	PubChem: Thomson Pharma
68412-07-7	ACToR
2UMI9U37CP	FDA SRS
The data in this table is sourced from UniChem at EBI.