Showing metabocard for [(1S)-1-acetamidoethyl]phosphonic acid (MMDBc0055083)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:33 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055083
Metabolite Identification
Common Name[(1S)-1-acetamidoethyl]phosphonic acid
Description[(1S)-1-acetamidoethyl]phosphonate 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 [(1S)-1-acetamidoethyl]phosphonate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fd5d93a6270>

  Mrv1652306172221412D          

 11 10  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  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
   -0.8250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  1  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4 11  1  6  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fd5d93a6270>

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3D SDF for #<Metabolite:0x00007fd5d93a6270>
  Mrv1652306172221412D          

 11 10  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  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
   -0.8250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  1  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
  4 11  1  6  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055083

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(N=C(C)[O-])P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-1/t4-/m0/s1

> <INCHI_KEY>
OWNNFWRGXJDEEX-BYPYZUCNSA-M

> <FORMULA>
C4H9NO4P

> <MOLECULAR_WEIGHT>
166.093

> <EXACT_MASS>
166.027468352

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.677098791229483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-phosphonoethyl]ethanecarboximidate

> <JCHEM_LOGP>
-1.3610152075815587

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.251993325610249

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.558321344174062

> <JCHEM_PKA_STRONGEST_BASIC>
1.7580156604934345

> <JCHEM_POLAR_SURFACE_AREA>
92.95000000000002

> <JCHEM_REFRACTIVITY>
45.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-phosphonoethyl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fd5d93a6270>
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PDB for #<Metabolite:0x00007fd5d93a6270>
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      -2.310  -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  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -1.897   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       0.000  -2.667   0.000  0.00  0.00           P+0
HETATM   11  H   UNK     0      -1.540  -0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    6                                                  
CONECT    4    2    5   10   11                                             
CONECT    5    3    4                                                       
CONECT    6    3                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    4    7    8    9                                             
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007fd5d93a6270>
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SMILES for #<Metabolite:0x00007fd5d93a6270>
[H][C@](C)(N=C(C)[O-])P(O)(O)=O
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INCHI for #<Metabolite:0x00007fd5d93a6270>
InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-1/t4-/m0/s1
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Synonyms
ValueSource
(S)-1-(N-Acetylamino)ethylphosphonateChEBI
(S)-1-(N-Acetylamino)ethylphosphonic acidGenerator
[(1S)-1-Acetamidoethyl]phosphonic acidGenerator
Molecular FormulaC4H9NO4P
Average Mass166.093
Monoisotopic Mass166.027468352
IUPAC NameN-[(1S)-1-phosphonoethyl]ethanecarboximidate
Traditional NameN-[(1S)-1-phosphonoethyl]ethanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@](C)(N=C(C)[O-])P(O)(O)=O
InChI Identifier
InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-1/t4-/m0/s1
InChI KeyOWNNFWRGXJDEEX-BYPYZUCNSA-M