Dataset

Oleic acid 400 MHz in CDCl3 NMR data.1d

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.d1129
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1129
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:01:06.865587
MetadataModified 2024-09-23T09:36:58.128269
MetadataPublished 2023-12-21 14:26:13
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CHLOROFORM-D

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 2774

Temperature : 298.15 K

magnetic field strength : 9.389766 Tesla

number of scans : 4096 scans

nuclear magnetic resonance pulse sequence : carbon.jxp

Spectral Width : 314.0070760448474

number of data points : 32768 points

relaxation time measurement : 2 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.