Metabolomics Structure Database

 
MW REGNO: 27999
Common Name:Isopentenyl-diphosphate
Systematic Name:3-methylbut-3-enyl pyrophosphate
RefMet Name:Isopentenyl-diphosphate
Synonyms: [PubChem Synonyms]
Exact Mass:
246.0058 (neutral)    Calculate m/z:
Formula:C5H12O7P2
InChIKey:NUHSROFQTUXZQQ-UHFFFAOYSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Isoprenoids [PR01]
LIPID MAPS subclass:C5 isoprenoids (hemiterpenes) [PR0101]
SMILES:CC(=C)CCOP(O)(=O)OP(O)(O)=O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 193.61 Å3 molecule-1  
Toplogical Polar Sufrace Area: 113.29 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 7  
logP: 1.98  
Molar Refractivity: 48.42  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 3  

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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