Showing metabocard for 2-N-acetamidomethylphosphonic acid (MMDBc0055258)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:47:36 UTC
Update Date2025-10-07 16:09:02 UTC
Metabolite IDMMDBc0055258
Metabolite Identification
Common Name2-N-acetamidomethylphosphonic acid
Description2-N-acetamidomethylphosphonic acid is a phosphonic acid derivative. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9a8fc984f8>


  Mrv1652306172221472D          

  9  8  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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  4  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007f9a8fc984f8>

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3D SDF for #<Metabolite:0x00007f9a8fc984f8>

  Mrv1652306172221472D          

  9  8  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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  4  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0055258

> <DATABASE_NAME>
MIME

> <SMILES>
CC([O-])=NCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-1

> <INCHI_KEY>
FDNUAHPLMXZWLS-UHFFFAOYSA-M

> <FORMULA>
C3H7NO4P

> <MOLECULAR_WEIGHT>
152.066

> <EXACT_MASS>
152.011818287

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.871312785176674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(phosphonomethyl)ethanecarboximidate

> <JCHEM_LOGP>
-1.5967105816259046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.190502167718083

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6741439642129001

> <JCHEM_PKA_STRONGEST_BASIC>
1.919660661706236

> <JCHEM_POLAR_SURFACE_AREA>
92.95000000000002

> <JCHEM_REFRACTIVITY>
41.0113

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(phosphonomethyl)ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9a8fc984f8>
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PDB for #<Metabolite:0x00007f9a8fc984f8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.334  -3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       0.000  -2.667   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4    9                                                       
CONECT    3    1    4    5                                                  
CONECT    4    2    3                                                       
CONECT    5    3                                                            
CONECT    6    9                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    2    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:0x00007f9a8fc984f8>
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SMILES for #<Metabolite:0x00007f9a8fc984f8>
CC([O-])=NCP(O)(O)=O
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INCHI for #<Metabolite:0x00007f9a8fc984f8>
InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-1
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Synonyms
ValueSource
2-(Acetamidomethyl)phosphonic acid mono-anionChEBI
Hydrogen acetamidomethylphosphonateChEBI
2-(Acetamidomethyl)phosphonate mono-anionGenerator
Hydrogen acetamidomethylphosphonic acidGenerator
2-N-Acetamidomethylphosphonic acidGenerator
Molecular FormulaC3H7NO4P
Average Mass152.066
Monoisotopic Mass152.011818287
IUPAC NameN-(phosphonomethyl)ethanecarboximidate
Traditional NameN-(phosphonomethyl)ethanecarboximidate
CAS Registry NumberNot Available
SMILES
CC([O-])=NCP(O)(O)=O
InChI Identifier
InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-1
InChI KeyFDNUAHPLMXZWLS-UHFFFAOYSA-M