Showing metabocard for isopentenyl phosphate (MMDBc0054517)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:16:32 UTC
Update Date2025-10-07 16:08:33 UTC
Metabolite IDMMDBc0054517
Metabolite Identification
Common Nameisopentenyl phosphate
Descriptionisopentenyl phosphate is a phosphorylated isoprenoid compound. There is little literature available on this metabolite, indicating that its biological significance and functions are not well understood in the current scientific context.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9aa6b902d8>


  Mrv1652303082008132D          

 10  9  0  0  0  0            999 V2000
   16.3542   -5.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9256   -5.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6398   -4.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111   -4.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4968   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7823   -4.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0677   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7822   -4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6398   -4.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6398   -5.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  1  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9aa6b902d8>

Download
3D SDF for #<Metabolite:0x00007f9aa6b902d8>

  Mrv1652303082008132D          

 10  9  0  0  0  0            999 V2000
   16.3542   -5.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9256   -5.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6398   -4.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111   -4.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4968   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7823   -4.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0677   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7822   -4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6398   -4.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6398   -5.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054517

> <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/h1,3-4H2,2H3,(H2,6,7,8)

> <INCHI_KEY>
QMZRXYCCCYYMHF-UHFFFAOYSA-N

> <FORMULA>
C5H11O4P

> <MOLECULAR_WEIGHT>
166.1122

> <EXACT_MASS>
166.039495352

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.868305079981802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3-methylbut-3-en-1-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.6211291999999998

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.743899121616893

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7203681806816524

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
37.3339

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-methylbut-3-en-1-yl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f9aa6b902d8>
Download
PDB for #<Metabolite:0x00007f9aa6b902d8>
HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  O   UNK     0      30.528  -9.799   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      27.861  -9.799   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.194  -7.489   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      26.527  -9.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.194  -9.799   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.860  -9.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.526  -9.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.860  -7.490   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0      29.194  -9.029   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      29.194 -10.569   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4    9                                                       
CONECT    3    9                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10    2    1                                             
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

Download
3D PDB for #<Metabolite:0x00007f9aa6b902d8>
Download
SMILES for #<Metabolite:0x00007f9aa6b902d8>
CC(=C)CCOP(O)(O)=O
Download
INCHI for #<Metabolite:0x00007f9aa6b902d8>
InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)
Download
Synonyms
ValueSource
Isopentenyl-pChEBI
Isopentenyl phosphoric acidGenerator
Molecular FormulaC5H11O4P
Average Mass166.1122
Monoisotopic Mass166.039495352
IUPAC Name[(3-methylbut-3-en-1-yl)oxy]phosphonic acid
Traditional Name(3-methylbut-3-en-1-yl)oxyphosphonic acid
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/h1,3-4H2,2H3,(H2,6,7,8)
InChI KeyQMZRXYCCCYYMHF-UHFFFAOYSA-N