RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138838
RefMet name	Dimethylallyl-diphosphate
Systematic name	3-methylbut-2-enyl pyrophosphate (dimethylallyl-diphosphate)
Synonyms	PubChem Synonyms
Exact mass	246.005831 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C5H12O7P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	27998 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey	CBIDRCWHNCKSTO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCOP(=O)(O)OP(=O)(O)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C5 isoprenoids
Distribution of Dimethylallyl-diphosphate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dimethylallyl-diphosphate
External Links
Pubchem CID	647
LIPID MAPS	LMPR01010001
ChEBI ID	16057
KEGG ID	C00235
HMDB ID	HMDB0001120
Chemspider ID	627
MetaCyc ID	CPD-4211
Spectral data for Dimethylallyl-diphosphate standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Dimethylallyl-diphosphate

Rxn ID	KEGG Reaction	Enzyme
R01122	Dimethylallyl diphosphate + tRNA <=> Diphosphate + tRNA containing 6-isopentenyladenosine	delta2-isopentenyl-diphosphate:tRNA isopentenyltransferase
R01123	Isopentenyl diphosphate <=> Dimethylallyl diphosphate	Isopentenyl-diphosphate delta3-delta2-isomerase

Table of KEGG human pathways containing Dimethylallyl-diphosphate

Pathway ID	Human Pathway	# of reactions
hsa00900	Terpenoid backbone biosynthesis	2
hsa01100	Metabolic pathways	1