Showing metabocard for isopentenyl phosphate (MMDBc0054517)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:16:32 UTC
Update Date2022-08-12 20:09:00 UTC
MiMeDB IDMMDBc0054517
Metabolite Identification
Common Nameisopentenyl phosphate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055b76beabd70>


  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
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3D MOL for #<Metabolite:0x000055b76beabd70>

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3D SDF for #<Metabolite:0x000055b76beabd70>

  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

$$$$

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3D-SDF for #<Metabolite:0x000055b76beabd70>
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PDB for #<Metabolite:0x000055b76beabd70>
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

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3D PDB for #<Metabolite:0x000055b76beabd70>
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SMILES for #<Metabolite:0x000055b76beabd70>
CC(=C)CCOP(O)(O)=O
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INCHI for #<Metabolite:0x000055b76beabd70>
InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)
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SynonymsNot Available
Chemical FormulaC5H11O4P
Average Molecular Weight166.1122
Monoisotopic Molecular Weight166.039495352
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