Dataset

SI_Outreach_std_REAL_oleic_acid_05312024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_std_REAL_oleic_acid_05312024 date: 2024-05-31T22:18:50.000Z isFt: false name: SI_Outreach_std_REAL_oleic_acid_05312024/1 phc0: 0 phc1: 0 type: NMR FID DECIM: 2000 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1495 spectrumSize: 65536 baseFrequency: 500.13 digitalFilter: 67.9862518310547 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

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

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p78.s665.d3373
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D3373
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T16:25:11.245115
MetadataModified	2025-02-03T16:25:11.245121
MetadataPublished	2024-08-02 19:43:39

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) Temperature : 298.1495 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 19.9946778845251 number of data points : 1 points relaxation time measurement : 1 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	rxnorm
OLEIC ACID	DailyMed
OLEIC ACID	clinicaltrials
HY-N1446	MedChemExpress
DTXSID1025809	EPA CompTox Dashboard
LMFA01030002	LipidMaps
3400	DrugCentral
J2.460K	Nikkaji
OLECAC	CCDC
50150484	BindingDB
OLEATE	rxnorm
183037	Brenda
20918	Brenda
14750979	PubChem: Thomson Pharma
PD011439	ProbesDrugs
2UMI9U37CP	FDA SRS
445639	PubChem
68412-07-7	ACToR
476169	eMolecules
SCHEMBL1138	SureChEMBL
10008720	NMRShiftDB
ZINC000006845860	ZINC
oleic acid	DailyMed
CB7228241	ChemicalBook
195593	Brenda
HMDB0000207	Human Metabolome Database
121942	Brenda
108791	Brenda
488	Brenda
48915	Brenda
380	Brenda
34805	Brenda
MTBLC16196	Metabolights
The data in this table is sourced from UniChem at EBI.