Dataset

Limonene.apt

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.d1476
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1476
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:54:01.998996
MetadataModified	2024-09-23T09:30:09.326665
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 180.120017696769 number of data points : 16 points relaxation time measurement : 1 seconds

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