ContaminantDB: Dimethylallylpyrophosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:28:33 UTC

Update Date

2016-11-09 01:21:14 UTC

Accession Number

CHEM035082

Identification

Common Name

Dimethylallylpyrophosphate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Isopentenyl diphosphate	ChEBI
3,3-Dimethylallyl pyrophosphate	ChEBI
3-Methylbut-2-enyl phosphono hydrogen phosphate	ChEBI
delta-Prenyl diphosphate	ChEBI
delta2-Isopentenyl diphosphate	ChEBI
Dimethylallyl diphosphate	ChEBI
Dimethylallyl pyrophosphate	ChEBI
DMAPP	ChEBI
Monoprenyl diphosphate	ChEBI
Prenol pyrophosphate	ChEBI
Prenyl diphosphate	Kegg
2-Isopentenyl diphosphoric acid	Generator
3,3-Dimethylallyl pyrophosphoric acid	Generator
3-Methylbut-2-enyl phosphono hydrogen phosphoric acid	Generator
delta-Prenyl diphosphoric acid	Generator
Δ-prenyl diphosphate	Generator
Δ-prenyl diphosphoric acid	Generator
delta2-Isopentenyl diphosphoric acid	Generator
Δ2-isopentenyl diphosphate	Generator
Δ2-isopentenyl diphosphoric acid	Generator
Dimethylallyl diphosphoric acid	Generator
Dimethylallyl pyrophosphoric acid	Generator
Monoprenyl diphosphoric acid	Generator
Prenol pyrophosphoric acid	Generator
Prenyl diphosphoric acid	Generator
Dimethylallylpyrophosphoric acid	Generator
1,1-Dimethyl-4-phenylpiperazinium iodide	HMDB
3-Methyl-2-buten-1-ol pyrophosphate	HMDB
3-Methyl-2-buten-1-ol trihydrogen pyrophosphate	HMDB
3-Methyl-2-butenyl pyrophosphate	HMDB
3-Methylbut-2-enyl pyrophosphate	HMDB
Delta2-Isopentenyl-diphosphate	HMDB
Dimethylallyl-diphosphate	HMDB
Dimethylallyl-PP	HMDB
Dimethylallyl-ppi	HMDB
Dimethylallyl-pyrophosphate	HMDB
Diphosphoric acid mono(3-methyl-2-butenyl) ester	HMDB
DMPP	HMDB
IPE	HMDB
Prenyl-diphosphate	HMDB
3,3-Dimethylallyl pyrophosphate, (14)C-labeled	HMDB
DMADP CPD	HMDB
3-Methyl-2-butenyl trihydrogen diphosphate	HMDB
Dimethylallylpyrophosphate	HMDB
gamma,gamma-Dimethylallyl pyrophosphate	HMDB
γ,γ-Dimethylallyl pyrophosphate	HMDB

Chemical Formula

C₅H₁₂O₇P₂

Average Molecular Mass

246.092 g/mol

Monoisotopic Mass

246.006 g/mol

CAS Registry Number

358-72-5

IUPAC Name

({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid

Traditional Name

dimethylallyl diphosphate

SMILES

CC(C)=CCO[P@](O)(=O)OP(O)(O)=O

InChI Identifier

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)

InChI Key

CBIDRCWHNCKSTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Isoprenoid phosphates

Direct Parent

Isoprenoid phosphates

Alternative Parents

Substituents

Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

prenol phosphate (CHEBI:16057 )
C5 isoprenoids (hemiterpenes) (C00235 )
C5 isoprenoids (hemiterpenes) (LMPR01010001 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.54 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.13 m³·mol⁻¹	ChemAxon
Polarizability	19.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9700000000-678abe159a77eee761ec	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 17V, negative	splash10-004i-3690000000-be82b5d8f3a1d675c6de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-9660000000-6e2c34b818f993a966d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9200000000-08a00604e05fbe36065b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-01b0ee5834d30012257b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0490000000-3b55dbb5fc89be39fcb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9510000000-3521e5fb3dcbf2e3590e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-15ed4ecee7cc175e3833	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3290000000-0d2c2679aff41e5a2aa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-9100000000-1ca46da447e4b1c42222	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-a94de2be1fc80e7f3ca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0490000000-d1cdea0da4ab0affcc51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056s-9600000000-f42e0441eb797a5faf85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9700000000-c8d7613f7f9dc6aa7e47	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum