Showing metabocard for Ethylphosphate (MMDBc0034216)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:21:04 UTC
Update Date2024-10-11 03:12:49 UTC
Metabolite IDMMDBc0034216
Metabolite Identification
Common NameEthylphosphate
DescriptionEthylphosphate is produced by the reaction between diethylphosphate and water, with ethanol as a byproduct.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3aa36a98>


  Mrv0541 02231217122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb3aa36a98>

HMDB0012228
     RDKit          3D
Ethylphosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3324   -0.4199    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0214    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.7810   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.0689   -0.5845 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0749    1.4363   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.3333    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.8033   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.4510    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.2942    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.3970   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.0311    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.1518    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4713    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.2715   -1.7542 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb3aa36a98>


  Mrv0541 02231217122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0034216

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
ZJXZSIYSNXKHEA-UHFFFAOYSA-N

> <FORMULA>
C2H7O4P

> <MOLECULAR_WEIGHT>
126.0483

> <EXACT_MASS>
126.008195224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.816390041685665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyphosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2853351453333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8273333510288055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8043155661586594

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb3aa36a98>

HMDB0012228
     RDKit          3D
Ethylphosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3324   -0.4199    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.0214    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.7810   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.0689   -0.5845 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0749    1.4363   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.3333    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.8033   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -1.4510    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.2942    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.3970   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.0311    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.1518    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.4713    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -0.2715   -1.7542 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for #<Metabolite:0x00007fdb3aa36a98>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fdb3aa36a98>

COMPND    HMDB0012228
HETATM    1  C1  UNL     1       2.332  -0.420   0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.889  -0.021   0.394  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.080  -0.781  -0.464  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.387   0.069  -0.584  1.00  0.00           P  
HETATM    5  O2  UNL     1      -1.075   1.436  -1.158  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.933   0.333   0.993  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.474  -0.803  -1.509  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.439  -1.451   0.738  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.876   0.294   1.005  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.682  -0.397  -0.702  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.760   1.031   0.038  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.499  -0.152   1.411  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.431  -0.471   1.258  1.00  0.00           H  
HETATM   14  H7  UNL     1      -3.259  -0.271  -1.754  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   13
CONECT    7   14
END
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SMILES for #<Metabolite:0x00007fdb3aa36a98>

CCOP(O)(O)=O
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INCHI for #<Metabolite:0x00007fdb3aa36a98>

InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
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Synonyms
ValueSource
MEPChEBI
Monoethyl acid phosphateChEBI
Monoethyl phosphateChEBI
O-Ethyl dihydrogen phosphateChEBI
Phosphoric acid monoethyl esterChEBI
Monoethyl acid phosphoric acidGenerator
Monoethyl phosphoric acidGenerator
O-Ethyl dihydrogen phosphoric acidGenerator
Phosphate monoethyl esterGenerator
Ethylphosphoric acidGenerator
Ethyl phosphateHMDB
mono-Ethyl phosphateHMDB
O-Phosphoric acid triethyl esterHMDB
EP, organic acidMeSH, HMDB
Ethyl dihydrogen phosphoric acidGenerator, HMDB
Monoethyl phosphate, disodium saltMeSH, HMDB
Monoethyl phosphate, zinc salt (1:1)MeSH, HMDB
Monoethyl phosphate, diammonium saltMeSH, HMDB
Monoethyl phosphate, dipotassium saltMeSH, HMDB
Molecular FormulaC2H7O4P
Average Mass126.0483
Monoisotopic Mass126.008195224
IUPAC Nameethoxyphosphonic acid
Traditional Nameethyl dihydrogen phosphate
CAS Registry Number78-40-0
SMILES
CCOP(O)(O)=O
InChI Identifier
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
InChI KeyZJXZSIYSNXKHEA-UHFFFAOYSA-N