Showing metabocard for (2S)-2-phospholactic acid (MMDBc0054858)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:31 UTC
Update Date2025-10-07 16:08:44 UTC
Metabolite IDMMDBc0054858
Metabolite Identification
Common Name(2S)-2-phospholactic acid
Description(2S)-2-phospholactic acid is a phosphonic acid derivative. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9ac42f5ec0>


  Mrv1652306172221362D          

 11 10  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  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
    0.0000   -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
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  3   5  -1   6  -1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007f9ac42f5ec0>

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3D SDF for #<Metabolite:0x00007f9ac42f5ec0>

  Mrv1652306172221362D          

 11 10  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  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
    0.0000   -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
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
  2 11  1  1  0  0  0
M  CHG  3   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
MMDBc0054858

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1

> <INCHI_KEY>
CSZRNWHGZPKNKY-REOHCLBHSA-K

> <FORMULA>
C3H4O6P

> <MOLECULAR_WEIGHT>
167.034

> <EXACT_MASS>
166.976195587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.548557599758086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(phosphonooxy)propanoate

> <JCHEM_LOGP>
-0.5953955493333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.704771924198286

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1274173781244752

> <JCHEM_POLAR_SURFACE_AREA>
112.55000000000001

> <JCHEM_REFRACTIVITY>
38.306400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(phosphonooxy)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9ac42f5ec0>
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PDB for #<Metabolite:0x00007f9ac42f5ec0>
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       1.540  -2.667   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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   11  H   UNK     0       3.080  -2.667   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    9   11                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6   10                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9    2   10                                                       
CONECT   10    6    7    8    9                                             
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f9ac42f5ec0>
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SMILES for #<Metabolite:0x00007f9ac42f5ec0>
[H][C@@](C)(OP([O-])([O-])=O)C([O-])=O
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INCHI for #<Metabolite:0x00007f9ac42f5ec0>
InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1
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Synonyms
ValueSource
(2S)-2-(Phosphonatooxy)propionateChEBI
(2S)-2-PhospholactateChEBI
2-Phosphonato-L-lactate trianionChEBI
(2S)-2-(Phosphonatooxy)propionic acidGenerator
(2S)-2-Phospholactic acidGenerator
2-Phosphonato-L-lactic acid trianionGenerator
2-Phosphonato-L-lactic acid(3-)Generator
Molecular FormulaC3H4O6P
Average Mass167.034
Monoisotopic Mass166.976195587
IUPAC Name(2S)-2-(phosphonooxy)propanoate
Traditional Name(2S)-2-(phosphonooxy)propanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(OP([O-])([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1
InChI KeyCSZRNWHGZPKNKY-REOHCLBHSA-K