Dataset

Outreach_std_oleic_acid_05312024.1d

This dataset contains NMR spectra obtained for the sample -Outreach_std_oleic_acid_05312024 date: 2024-05-31T20:51:24.000Z isFt: false name: Outreach_std_oleic_acid_05312024/2 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.149 spectrumSize: 65536 baseFrequency: 299.962 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s667.d3375
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3375
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:25:00.212799
MetadataModified 2025-02-03T16:25:00.212804
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 : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

Temperature : 298.149 K

magnetic field strength : 7.045086051170646 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 15.9865837913851

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
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.