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

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.p33.s212.d1130
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1130
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:01:09.580220
MetadataModified 2024-09-23T09:36:58.395373
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 : hsqc_dec_en.jxp

Spectral Width : [13.761894815973884, 170.1050644511075]

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.