Dataset

Pulegone.hmbc

InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
SMILES	CC(C)=C1CC[C@@H](C)CC1=O
InChI Key	NZGWDASTMWDZIW-MRVPVSSYSA-N
Molecular Formula	C10H16O
Exact Mass	152.230 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p32.s185.d794
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D794
Version
Author	Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Prof. Dr. D. Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:52:43.224825
MetadataModified	2024-09-23T09:29:58.845392
MetadataPublished	2023-12-21 14:22:31

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] 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 : hmbcetgpl2nd Spectral Width : [2.99365006655791, 210.200545340104] number of data points : 2 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
502632	eMolecules
C09893	KEGG Ligand
35596	ChEBI
442495	PubChem
14916152	PubChem: Thomson Pharma
PD085564	ProbesDrugs
4LF2673R3G	FDA SRS
CB3448348	ChemicalBook
144314	Brenda
8701	Brenda
8370	Brenda
35596	Rhea
HMDB0035604	Human Metabolome Database
MTBLC35596	Metabolights
HY-N1500	MedChemExpress
PULEGONE	rxnorm
DTXSID2025975	EPA CompTox Dashboard
MCULE-1921650357	Mcule
ZINC000005735752	ZINC
60000061	NMRShiftDB
LMPR0102090025	LipidMaps
J3.216F	Nikkaji
MCULE-3385582028	Mcule
SCHEMBL38305	SureChEMBL
CHEMBL2924219	ChEMBL
MolPort-001-793-332	MolPort
The data in this table is sourced from UniChem at EBI.