Showing metabocard for dimethylallyl phosphate (MMDBc0055934)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:11:11 UTC
Update Date2022-08-12 20:09:29 UTC
Metabolite IDMMDBc0055934
Metabolite Identification
Common Namedimethylallyl phosphate
Descriptionprenyl phosphate(2-), also known as dimethylallyl phosphate, 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. Based on a literature review very few articles have been published on prenyl phosphate(2-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f6675926480>


  Mrv1652306172222112D          

 10  9  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007f6675926480>

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3D SDF for #<Metabolite:0x00007f6675926480>

  Mrv1652306172222112D          

 10  9  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
> <DATABASE_ID>
MMDBc0055934

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCOP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2

> <INCHI_KEY>
MQCJHQBRIPSIKA-UHFFFAOYSA-L

> <FORMULA>
C5H9O4P

> <MOLECULAR_WEIGHT>
164.098

> <EXACT_MASS>
164.024942928

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.259745795259024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl phosphate

> <JCHEM_LOGP>
0.7191029896666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.815349968822033

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7888846449816675

> <JCHEM_POLAR_SURFACE_AREA>
72.42

> <JCHEM_REFRACTIVITY>
36.009

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f6675926480>
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PDB for #<Metabolite:0x00007f6675926480>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.390   4.001   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       5.954   1.897   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       4.620   2.667   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    1    2    3                                                  
CONECT    6   10                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9    4   10                                                       
CONECT   10    6    7    8    9                                             
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f6675926480>
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SMILES for #<Metabolite:0x00007f6675926480>
CC(C)=CCOP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007f6675926480>
InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2
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Synonyms
ValueSource
3,3-Dimethylallyl phosphateChEBI
Dimethylallyl phosphateChEBI
Prenyl phosphate dianionChEBI
3,3-Dimethylallyl phosphoric acidGenerator
Dimethylallyl phosphoric acidGenerator
Prenyl phosphoric acid dianionGenerator
Prenyl phosphoric acid(2-)Generator
Molecular FormulaC5H9O4P
Average Mass164.098
Monoisotopic Mass164.024942928
IUPAC Name3-methylbut-2-en-1-yl phosphate
Traditional Name3-methylbut-2-en-1-yl phosphate
CAS Registry NumberNot Available
SMILES
CC(C)=CCOP([O-])([O-])=O
InChI Identifier
InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2
InChI KeyMQCJHQBRIPSIKA-UHFFFAOYSA-L