Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27998
Common Name:	Dimethylallyl-diphosphate
Systematic Name:	3-methylbut-2-enyl pyrophosphate (dimethylallyl-diphosphate)
RefMet Name:	Dimethylallyl-diphosphate
Synonyms:	dimethylallyl pyrophosphate [PubChem Synonyms]
Exact Mass:	246.0058 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H12O7P2
InChIKey:	CBIDRCWHNCKSTO-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C5 isoprenoids (hemiterpenes) [PR0101]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCOP(=O)(O)OP(=O)(O)O)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	647
LIPID MAPS ID:	LMPR01010001
CHEBI ID:	16057
HMDB ID:	HMDB0001120
KEGG ID:	C00235
Chemspider ID:	627
METLIN ID:	6016
MetaCyc ID:	CPD-4211
NP-MRD ID(NMR):	NP0001420
Plant Metabolite Hub(Pmhub):	MS000001013

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
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

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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