Showing metabocard for (S)-1-aminoethylphosphonic acid (MMDBc0055053)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:40:51 UTC
Update Date2025-10-07 16:08:53 UTC
Metabolite IDMMDBc0055053
Metabolite Identification
Common Name(S)-1-aminoethylphosphonic acid
Description(S)-1-aminoethylphosphonic acid is a phosphonic acid derivative. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ab1a310d0>


  Mrv1652306172221402D          

  8  7  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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  5  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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  2  8  1  1  0  0  0
M  CHG  1   4  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ab1a310d0>

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3D SDF for #<Metabolite:0x00007f9ab1a310d0>

  Mrv1652306172221402D          

  8  7  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  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  5  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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  2  8  1  1  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
MMDBc0055053

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m0/s1

> <INCHI_KEY>
UIQSKEDQPSEGAU-REOHCLBHSA-M

> <FORMULA>
C2H7NO3P

> <MOLECULAR_WEIGHT>
124.056

> <EXACT_MASS>
124.016903667

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.730985146893206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen [(1S)-1-aminoethyl]phosphonate

> <JCHEM_LOGP>
-2.7256531862561455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.933392877486268

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24239560159621565

> <JCHEM_PKA_STRONGEST_BASIC>
10.176732502324509

> <JCHEM_POLAR_SURFACE_AREA>
86.38

> <JCHEM_REFRACTIVITY>
24.122700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen (1S)-1-aminoethylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ab1a310d0>
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PDB for #<Metabolite:0x00007f9ab1a310d0>
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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM    8  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7    8                                             
CONECT    3    2                                                            
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    7                                                            
CONECT    7    2    4    5    6                                             
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007f9ab1a310d0>
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SMILES for #<Metabolite:0x00007f9ab1a310d0>
[H][C@](C)(N)P(O)([O-])=O
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INCHI for #<Metabolite:0x00007f9ab1a310d0>
InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m0/s1
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Synonyms
ValueSource
(S)-1-Aminoethylphosphonic acidGenerator
Molecular FormulaC2H7NO3P
Average Mass124.056
Monoisotopic Mass124.016903667
IUPAC Namehydrogen [(1S)-1-aminoethyl]phosphonate
Traditional Namehydrogen (1S)-1-aminoethylphosphonate
CAS Registry NumberNot Available
SMILES
[H][C@](C)(N)P(O)([O-])=O
InChI Identifier
InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m0/s1
InChI KeyUIQSKEDQPSEGAU-REOHCLBHSA-M