Metabolomics Structure Database

 
MW REGNO: 28110
Common Name:(+)-beta-Phellandrene
Systematic Name:(6S)-3-methylidene-6-propan-2-ylcyclohexene
RefMet Name:beta-Phellandrene
Synonyms: [PubChem Synonyms]
Exact Mass:
136.1252 (neutral)    Calculate m/z:
Formula:C10H16
InChIKey:LFJQCDVYDGGFCH-JTQLQIEISA-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:CC(C)[C@H]1C=CC(=C)CC1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:442484
LIPID MAPS ID:LMPR0102090022
CHEBI ID:53
HMDB ID:HMDB0041634
KEGG ID:C09877
Chemspider ID:390916
MetaCyc ID:CPD-8769
Plant Metabolite Hub(Pmhub):MS000021101

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 163.92 Å3 molecule-1  
Toplogical Polar Sufrace Area: 0.00 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 0  
logP: 3.16  
Molar Refractivity: 45.84  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 6  

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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