Showing metabocard for Methylphosphate (MMDBc0000685)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:42 UTC
Update Date2024-10-09 15:52:25 UTC
Metabolite IDMMDBc0000685
Metabolite Identification
Common NameMethylphosphate
DescriptionMethylphosphate, also known as monomethyl phosphate or MMP, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Methylphosphate is a moderately acidic compound (based on its pKa). Methylphosphate is a methyl ester of phosphoric acid. It is a colourless, nonvolatile liquid, and it has some specialized uses in the production of other compounds.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb51a5bf70>


  Mrv1652305052017402D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb51a5bf70>

HMDB0061711
     RDKit          3D
Methylphosphate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5170   -0.5586    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.3733    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.3972    0.3929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6426    1.1167    1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.2585   -1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.1554    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.9463    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.4056   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.0526   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    2.1875   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.2146   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb51a5bf70>


  Mrv1652305052017402D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000685

> <DATABASE_NAME>
MIME

> <SMILES>
COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)

> <INCHI_KEY>
CAAULPUQFIIOTL-UHFFFAOYSA-N

> <FORMULA>
CH5O4P

> <MOLECULAR_WEIGHT>
112.0218

> <EXACT_MASS>
111.99254516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.776317058546251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxyphosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.6421431

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.845268366140188

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8251618482594862

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
19.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb51a5bf70>

HMDB0061711
     RDKit          3D
Methylphosphate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5170   -0.5586    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.3733    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.3972    0.3929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6426    1.1167    1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.2585   -1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.1554    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.9463    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.4056   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.0526   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    2.1875   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.2146   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for #<Metabolite:0x00007fdb51a5bf70>

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    6                                                       
CONECT    6    2    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007fdb51a5bf70>

COMPND    HMDB0061711
HETATM    1  C1  UNL     1       1.517  -0.559   0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.762   0.373   0.883  1.00  0.00           O  
HETATM    3  P1  UNL     1      -0.853   0.397   0.393  1.00  0.00           P  
HETATM    4  O2  UNL     1      -1.643   1.117   1.444  1.00  0.00           O  
HETATM    5  O3  UNL     1      -0.910   1.259  -1.081  1.00  0.00           O  
HETATM    6  O4  UNL     1      -1.398  -1.155   0.089  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.341  -0.946   0.798  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.860  -1.406  -0.072  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.957  -0.053  -0.700  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.598   2.187  -0.973  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.036  -1.215  -0.667  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    4    5    6
CONECT    5   10
CONECT    6   11
END
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SMILES for #<Metabolite:0x00007fdb51a5bf70>

COP(O)(O)=O
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INCHI for #<Metabolite:0x00007fdb51a5bf70>

InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
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Synonyms
ValueSource
Dihydrogen methyl phosphateChEBI
Methyl phosphateChEBI
MMPChEBI
Monomethyl dihydrogen phosphateChEBI
Monomethyl phosphateChEBI
O-Methyl phosphateChEBI
Phosphoric acid monomethyl esterChEBI
Dihydrogen methyl phosphoric acidGenerator
Methyl phosphoric acidGenerator
Monomethyl dihydrogen phosphoric acidGenerator
Monomethyl phosphoric acidGenerator
O-Methyl phosphoric acidGenerator
Phosphate monomethyl esterGenerator
Methylphosphoric acidGenerator
Methyl dihydrogen phosphoric acidGenerator
MethylphosphateMeSH
Methyl dihydrogen phosphateHMDB
Molecular FormulaCH5O4P
Average Mass112.0218
Monoisotopic Mass111.99254516
IUPAC Namemethoxyphosphonic acid
Traditional Namemethyl phosphate
CAS Registry NumberNot Available
SMILES
COP(O)(O)=O
InChI Identifier
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
InChI KeyCAAULPUQFIIOTL-UHFFFAOYSA-N