Showing metabocard for (2R)-3-phosphoglyceric acid (MMDBc0054830)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:35:50 UTC
Update Date2022-08-12 20:09:05 UTC
Metabolite IDMMDBc0054830
Metabolite Identification
Common Name(2R)-3-phosphoglyceric acid
Description3-phosphonato-D-glycerate(3-), also known as (2R)-3-phosphoglycerate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 3-phosphonato-D-glycerate(3-) is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-phosphonato-D-glycerate(3-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb14ea7da0>


  Mrv1652306172221352D          

 12 11  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
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  6  0  0  0
M  CHG  3   6  -1   7  -1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb14ea7da0>

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3D SDF for #<Metabolite:0x00007fdb14ea7da0>

  Mrv1652306172221352D          

 12 11  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
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  6  0  0  0
M  CHG  3   6  -1   7  -1   8  -1
M  END
> <DATABASE_ID>
MMDBc0054830

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1

> <INCHI_KEY>
OSJPPGNTCRNQQC-UWTATZPHSA-K

> <FORMULA>
C3H4O7P

> <MOLECULAR_WEIGHT>
183.033

> <EXACT_MASS>
182.971110207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.514044091131725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-(phosphonooxy)propanoate

> <JCHEM_LOGP>
-1.642305516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4930984077105847

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3022122249394052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151933713507117

> <JCHEM_POLAR_SURFACE_AREA>
132.78

> <JCHEM_REFRACTIVITY>
39.850100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(phosphonooxy)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb14ea7da0>
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PDB for #<Metabolite:0x00007fdb14ea7da0>
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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   12  H   UNK     0       3.080  -2.667   0.000  0.00  0.00           H+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4   12                                             
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   11                                                            
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10    1   11                                                       
CONECT   11    7    8    9   10                                             
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007fdb14ea7da0>
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SMILES for #<Metabolite:0x00007fdb14ea7da0>
[H][C@@](O)(COP([O-])([O-])=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb14ea7da0>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1
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Synonyms
ValueSource
(2R)-3-PhosphoglycerateChEBI
3-Phosphonato-D-glycerateChEBI
3-Phosphonato-D-glycerate trianionChEBI
(2R)-3-Phosphoglyceric acidGenerator
3-Phosphonato-D-glyceric acidGenerator
3-Phosphonato-D-glyceric acid trianionGenerator
3-Phosphonato-D-glyceric acid(3-)Generator
Molecular FormulaC3H4O7P
Average Mass183.033
Monoisotopic Mass182.971110207
IUPAC Name(2R)-2-hydroxy-3-(phosphonooxy)propanoate
Traditional Name(2R)-2-hydroxy-3-(phosphonooxy)propanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COP([O-])([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1
InChI KeyOSJPPGNTCRNQQC-UWTATZPHSA-K