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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:40:51 UTC
Update Date2022-08-12 20:09:12 UTC
Metabolite IDMMDBc0055053
Metabolite Identification
Common Name(S)-1-aminoethylphosphonic acid
Description(S)-1-aminoethylphosphonate 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 (S)-1-aminoethylphosphonate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4b608c9a8>


  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:0x00007fa4b608c9a8>

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3D SDF for #<Metabolite:0x00007fa4b608c9a8>

  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:0x00007fa4b608c9a8>
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PDB for #<Metabolite:0x00007fa4b608c9a8>
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:0x00007fa4b608c9a8>
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SMILES for #<Metabolite:0x00007fa4b608c9a8>
[H][C@](C)(N)P(O)([O-])=O
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INCHI for #<Metabolite:0x00007fa4b608c9a8>
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