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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:47:36 UTC
Update Date2022-08-12 20:09:18 UTC
Metabolite IDMMDBc0055258
Metabolite Identification
Common Name2-N-acetamidomethylphosphonic acid
Description2-N-acetamidomethylphosphonate belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on 2-N-acetamidomethylphosphonate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb95636c0>


  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:0x00007fecb95636c0>

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3D SDF for #<Metabolite:0x00007fecb95636c0>

  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:0x00007fecb95636c0>
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PDB for #<Metabolite:0x00007fecb95636c0>
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:0x00007fecb95636c0>
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SMILES for #<Metabolite:0x00007fecb95636c0>
CC([O-])=NCP(O)(O)=O
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INCHI for #<Metabolite:0x00007fecb95636c0>
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