Dataset

Palmitic acid 400 MHz in CDCl3 NMR data.2d

NMR data of palmitic acid in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-07)

https://doi.org/10.7910/DVN/JZQ2LM, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
SMILES	CCCCCCCCCCCCCCCC(=O)O
InChI Key	IPCSVZSSVZVIGE-UHFFFAOYSA-N
Molecular Formula	C16H32O2
Exact Mass	256.420 g/mol

Data and Resources

Palmitic acid 400 MHz in CDCl3 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s222.d1246
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1246
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:39:17.210241
MetadataModified	2024-09-23T09:28:37.458640
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 2774 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosy_pfg.jxp Spectral Width : [13.761894815973884, 11.000800429903302] number of data points : 5120 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
57-10-3	ACToR
2V16EO95H1	FDA SRS
116860-99-2	ACToR
60018539	NMRShiftDB
PD007233	ProbesDrugs
15196917	PubChem: Thomson Pharma
palmitate	Atlas
64992	Brenda
97712	Brenda
16189	Brenda
4529	Brenda
45639	Brenda
SCHEMBL20549353	SureChEMBL
CB9388222	ChemicalBook
palmitic acid	DailyMed
135369651	PubChem
HMDB0000220	Human Metabolome Database
ZINC000006072466	ZINC
MTBLC15756	Metabolights
97710	Brenda
517	Brenda
30151	Brenda
535	Brenda
985	PubChem
MCULE-1361949901	Mcule
492637	eMolecules
26753504	eMolecules
DB03796	DrugBank
C00249	KEGG Ligand
CHEMBL82293	ChEMBL
1055	Guide to Pharmacology
15756	ChEBI
PLM	PDBe
PALMITIC ACID	DailyMed
PALMITIC ACID	rxnorm
PALMITIC ACID	clinicaltrials
HY-N0830	MedChemExpress
50152850	BindingDB
DTXSID2021602	EPA CompTox Dashboard
LMFA01010001	LipidMaps
SCHEMBL6177	SureChEMBL
J1.378A	Nikkaji
YEFWEM	CCDC
The data in this table is sourced from UniChem at EBI.