Showing metabocard for aminomethylphosphonic acid (MMDBc0054346)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:07:59 UTC
Update Date2022-09-01 02:28:36 UTC
Metabolite IDMMDBc0054346
Metabolite Identification
Common Nameaminomethylphosphonic acid
DescriptionAminomethylphosphonic acid, also known as AMPA, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review a significant number of articles have been published on Aminomethylphosphonic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055d24b296f30>


  Mrv0541 05041409332D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   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
    0.8250    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
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055d24b296f30>

HMDB0240707
     RDKit          3D
Aminomethylphosphonic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.8014   -0.1488   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.7401   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.0340    0.5728 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0100   -0.6619    1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.6177    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.2731   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.2413   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.2637    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.5355   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.8429   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.1387   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.0252   -1.2180 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
  2  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for #<Metabolite:0x000055d24b296f30>


  Mrv0541 05041409332D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   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
    0.8250    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
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054346

> <DATABASE_NAME>
MIME

> <SMILES>
NCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)

> <INCHI_KEY>
MGRVRXRGTBOSHW-UHFFFAOYSA-N

> <FORMULA>
CH6NO3P

> <MOLECULAR_WEIGHT>
111.037

> <EXACT_MASS>
111.008529575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.171006002969706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(aminomethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-2.8459505996367183

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.967705044005558

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.19772765640053525

> <JCHEM_PKA_STRONGEST_BASIC>
9.94378304934508

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
20.4955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminomethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055d24b296f30>

HMDB0240707
     RDKit          3D
Aminomethylphosphonic acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.8014   -0.1488   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.7401   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.0340    0.5728 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0100   -0.6619    1.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.6177    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.2731   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.2413   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    0.2637    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.5355   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.8429   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079    2.1387   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.0252   -1.2180 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
  2  9  1  0
  2 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for #<Metabolite:0x000055d24b296f30>

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   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    2    6                                                       
CONECT    2    1                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    6                                                            
CONECT    6    1    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:0x000055d24b296f30>

COMPND    HMDB0240707
HETATM    1  N1  UNL     1      -1.801  -0.149  -0.005  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.562  -0.740  -0.331  1.00  0.00           C  
HETATM    3  P1  UNL     1       0.848  -0.034   0.573  1.00  0.00           P  
HETATM    4  O1  UNL     1       1.010  -0.662   1.936  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.608   1.618   0.805  1.00  0.00           O  
HETATM    6  O3  UNL     1       2.302  -0.273  -0.274  1.00  0.00           O  
HETATM    7  H1  UNL     1      -2.354   0.241  -0.774  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.909   0.264   0.914  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.342  -0.535  -1.417  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.635  -1.843  -0.191  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.608   2.139  -0.017  1.00  0.00           H  
HETATM   12  H6  UNL     1       2.228  -0.025  -1.218  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    9   10
CONECT    3    4    4    5    6
CONECT    5   11
CONECT    6   12
END
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SMILES for #<Metabolite:0x000055d24b296f30>

NCP(O)(O)=O
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INCHI for #<Metabolite:0x000055d24b296f30>

InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
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Synonyms
ValueSource
1-Aminomethylphosphonic acidChEBI
AMPAChEBI
AminomethylphosphonateKegg
1-AminomethylphosphonateGenerator
(Aminomethyl)phosphonateHMDB
1-Aminomethylphosphonic acid, calcium saltHMDB
1-Aminomethylphosphonic acid, disodium saltHMDB
1-Aminomethylphosphonic acid, sulfate (2:1)HMDB
1-Aminomethylphosphonic acid, ammonium saltHMDB
1-Aminomethylphosphonic acid, magnesium saltHMDB
1-Aminomethylphosphonic acid, potassium saltHMDB
AMePHMDB
1-Aminomethylphosphonic acid, hydrochlorideHMDB
1-Aminomethylphosphonic acid, monosulfateHMDB
1-Aminomethylphosphonic acid, sodium saltHMDB
Aminomethylphosphonic acidGenerator
Molecular FormulaCH6NO3P
Average Mass111.037
Monoisotopic Mass111.008529575
IUPAC Name(aminomethyl)phosphonic acid
Traditional Nameaminomethylphosphonic acid
CAS Registry NumberNot Available
SMILES
NCP(O)(O)=O
InChI Identifier
InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
InChI KeyMGRVRXRGTBOSHW-UHFFFAOYSA-N