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.d1247
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1247
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:28:38.624468
MetadataModified	2024-09-23T09:27:34.449211
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
60018539	NMRShiftDB
PD007233	ProbesDrugs
palmitate	Atlas
15196917	PubChem: Thomson Pharma
57-10-3	ACToR
116860-99-2	ACToR
2V16EO95H1	FDA SRS
MCULE-1361949901	Mcule
SCHEMBL6177	SureChEMBL
985	PubChem
YEFWEM	CCDC
J1.378A	Nikkaji
palmitic acid	DailyMed
64992	Brenda
4529	Brenda
HMDB0000220	Human Metabolome Database
16189	Brenda
97712	Brenda
MTBLC15756	Metabolights
97710	Brenda
45639	Brenda
CB9388222	ChemicalBook
517	Brenda
30151	Brenda
535	Brenda
SCHEMBL20549353	SureChEMBL
135369651	PubChem
LMFA01010001	LipidMaps
DTXSID2021602	EPA CompTox Dashboard
HY-N0830	MedChemExpress
PALMITIC ACID	clinicaltrials
PALMITIC ACID	rxnorm
50152850	BindingDB
ZINC000006072466	ZINC
PALMITIC ACID	DailyMed
CHEMBL82293	ChEMBL
DB03796	DrugBank
15756	ChEBI
PLM	PDBe
1055	Guide to Pharmacology
C00249	KEGG Ligand
492637	eMolecules
26753504	eMolecules
The data in this table is sourced from UniChem at EBI.