Dataset

Pulegone[5]

This dataset contains NMR spectra obtained for the sample containing Pulegone

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p32.s1289.d5611
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5611
Version
Author Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Prof. Dr. D. Sicker
Maintainer
Language english
MetadataPublished 2025-08-28T09:55:57.000000Z
Related Molecule
Field Value
Measurement Technique
Measurement Variables
NMR solvent :

acquisition nucleus :

NMR spectrum by dimensionality :

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence :

Spectral Width :

number of data points : points

relaxation time measurement : seconds

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