Showing metabocard for Diethylphosphate (MMDBc0032064)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:00:42 UTC
Update Date2022-08-31 18:29:39 UTC
Metabolite IDMMDBc0032064
Metabolite Identification
Common NameDiethylphosphate
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f121849afa8>


  Mrv0541 02241203502D          

  9  8  0  0  0  0            999 V2000
    5.7932   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -7.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -6.6962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f121849afa8>

HMDB0012209
     RDKit          3D
Diethylphosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0510    1.3357    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.6390    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.1308    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.1869    0.4223 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0359   -1.0537   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -2.7973    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.7527    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.6615    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.7487    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.1832    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.8157   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.6747    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.0543   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    1.3820   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -3.1667    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.4275    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7836   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.4097    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    0.8683    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.9581   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f121849afa8>


  Mrv0541 02241203502D          

  9  8  0  0  0  0            999 V2000
    5.7932   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -7.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -7.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -5.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6807   -6.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557   -6.6962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032064

> <DATABASE_NAME>
MIME

> <SMILES>
CCOP(O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)

> <INCHI_KEY>
UCQFCFPECQILOL-UHFFFAOYSA-N

> <FORMULA>
C4H11O4P

> <MOLECULAR_WEIGHT>
154.1015

> <EXACT_MASS>
154.039495352

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.861474250830529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethoxyphosphinic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.449433532

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9461590156856676

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
33.1137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f121849afa8>

HMDB0012209
     RDKit          3D
Diethylphosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0510    1.3357    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544    0.6390    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.1308    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.1869    0.4223 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0359   -1.0537   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -2.7973    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.7527    1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.6615    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.7487    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.1832    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.8157   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    0.6747    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.0543   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    1.3820   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -3.1667    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.4275    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7836   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    1.4097    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    0.8683    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.9581   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for #<Metabolite:0x00007f121849afa8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.814 -11.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.514 -13.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.354 -11.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.974 -13.833   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.664 -14.040   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.664 -10.960   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.124 -12.500   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.204 -12.500   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      14.664 -12.500   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    3    9                                                       
CONECT    8    4    9                                                       
CONECT    9    5    6    7    8                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f121849afa8>

COMPND    HMDB0012209
HETATM    1  C1  UNL     1       3.051   1.336   0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.754   0.639   0.012  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.293  -0.131   1.061  1.00  0.00           O  
HETATM    4  P1  UNL     1       0.122  -1.187   0.422  1.00  0.00           P  
HETATM    5  O2  UNL     1       0.036  -1.054  -1.090  1.00  0.00           O  
HETATM    6  O3  UNL     1       0.477  -2.797   0.810  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.410  -0.753   1.023  1.00  0.00           O  
HETATM    8  C3  UNL     1      -2.356  -0.661   0.005  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.934   0.749   0.023  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.925   2.183   0.989  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.363   1.816  -0.688  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.877   0.675   0.568  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.900  -0.054  -0.853  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.001   1.382  -0.269  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.973  -3.167   0.031  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.122  -1.427   0.216  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.888  -0.784  -0.986  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.046   1.410   0.175  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.626   0.868   0.867  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.392   0.958  -0.963  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   15
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   18   19   20
END
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SMILES for #<Metabolite:0x00007f121849afa8>

CCOP(O)(=O)OCC
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INCHI for #<Metabolite:0x00007f121849afa8>

InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
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Synonyms
ValueSource
Diethylphosphoric acidChEBI
O,O-Diethylphosphoric acidChEBI
O,O-DiethylphosphateGenerator
Diethyl phosphateMeSH
Diethyl phosphate, chromium (+3) saltMeSH
Diethyl phosphate, sodium saltMeSH
DEPHMDB
Di-ethyl phosphateHMDB
Diethyl acid phosphateHMDB
Diethyl hydrogen phosphateHMDB
Diethyl phosphoric acidHMDB
DPFHMDB
Ethyl phosphateHMDB
O,O-Diethyl hydrogen phosphateHMDB
O,O-Diethyl phosphateHMDB
Phosphoric acid diethyl esterHMDB
DiethylphosphateChEBI
Diethyl hydrogen phosphoric acidGenerator, HMDB
Molecular FormulaC4H11O4P
Average Mass154.1015
Monoisotopic Mass154.039495352
IUPAC Namediethoxyphosphinic acid
Traditional Namediethyl phosphoric acid
CAS Registry NumberNot Available
SMILES
CCOP(O)(=O)OCC
InChI Identifier
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
InChI KeyUCQFCFPECQILOL-UHFFFAOYSA-N