Dataset

Limonene.noesy

Chemical Info

InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
SMILES	C=C(C)[C@H]1CC=C(C)CC1
InChI Key	XMGQYMWWDOXHJM-JTQLQIEISA-N
Molecular Formula	C10H16
Exact Mass	136.230 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s255.d1477
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1477
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:13:00.684804
MetadataModified	2024-09-23T09:32:22.294110
MetadataPublished	2023-12-24 21:57:47
Related Molecule

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K magnetic field strength : 9.3935106991479 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : noesyetgp Spectral Width : [5.00859632408819, 5.00008256171347] number of data points : 4 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
DTXSID1020778	EPA CompTox Dashboard
LMPR0102090013	LipidMaps
ZINC000000967513	ZINC
J9.591E	Nikkaji
40131608	NMRShiftDB
HMDB0003375	Human Metabolome Database
ZURRUC	CCDC
D-LIMONENE	clinicaltrials
228726	Brenda
59549	Brenda
15382	ChEBI
C06099	KEGG Ligand
CHEMBL449062	ChEMBL
131543	Brenda
6927	Brenda
18691	Brenda
5882	Brenda
50377	Brenda
78699	Brenda
149159	Brenda
15382	Rhea
DB08921	DrugBank
CB9853935	ChemicalBook
MTBLC15382	Metabolights
SCHEMBL22013	SureChEMBL
440917	PubChem
9IR	PDBe
PD013672	ProbesDrugs
15120000	PubChem: Thomson Pharma
15119999	PubChem: Thomson Pharma
GFD7C86Q1W	FDA SRS
486254	eMolecules
The data in this table is sourced from UniChem at EBI.