Metabolomics Structure Database

 
MW REGNO: 28111
Common Name:Pinocarvone
Systematic Name:6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
RefMet Name:Pinocarvone
Synonyms: [PubChem Synonyms]
Exact Mass:
150.1045 (neutral)    Calculate m/z:
Formula:C10H14O
InChIKey:TZDMGBLPGZXHJI-UHFFFAOYSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:Menthane monoterpenoids [LMPR010209]
SMILES:C=C1C2CC(CC1=O)C2(C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:121719
LIPID MAPS ID:LMPR0102090023
CHEBI ID:28996
HMDB ID:HMDB0035761
KEGG ID:C09884
Chemspider ID:108603
Plant Metabolite Hub(Pmhub):MS000021107

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 156.55 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 2.18  
Molar Refractivity: 44.14  
Fraction sp3 Carbons: 0.70  
sp3 Carbons: 7  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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