Showing metabocard for (2R)-2-phosphoglyceric acid (MMDBc0054047)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:48:10 UTC
Update Date2022-09-01 02:26:50 UTC
Metabolite IDMMDBc0054047
Metabolite Identification
Common Name(2R)-2-phosphoglyceric acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f53983a8f48>

  Mrv1652303231706462D          

 12 11  0  0  1  0            999 V2000
    1.6500   -1.4289    0.0000 H   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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 O   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
    1.2375    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  3   7  -1   8  -1  11  -1
M  END
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3D MOL for #<Metabolite:0x00007f53983a8f48>

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3D SDF for #<Metabolite:0x00007f53983a8f48>
  Mrv1652303231706462D          

 12 11  0  0  1  0            999 V2000
    1.6500   -1.4289    0.0000 H   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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 O   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
    1.2375    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  3   7  -1   8  -1  11  -1
M  END
> <DATABASE_ID>
MMDBc0054047

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
GXIURPTVHJPJLF-UWTATZPHSA-K

> <FORMULA>
C3H4O7P

> <MOLECULAR_WEIGHT>
183.033

> <EXACT_MASS>
182.971110207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.398098851049756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336347

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
132.78

> <JCHEM_REFRACTIVITY>
39.850100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f53983a8f48>
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PDB for #<Metabolite:0x00007f53983a8f48>
HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       3.080  -2.667   0.000  0.00  0.00           H+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  -2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       4.620   0.000   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       5.954  -0.770   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.286   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   10                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f53983a8f48>
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SMILES for #<Metabolite:0x00007f53983a8f48>
[H][C@](CO)(OP([O-])([O-])=O)C([O-])=O
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INCHI for #<Metabolite:0x00007f53983a8f48>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)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
2-phosphonato-D-Glyceric acid(3-)Generator
2-phospho-D-GlycerateHMDB
2-phospho-D-Glyceric acidHMDB
2-phosphonato-D-GlycerateHMDB
2-phosphonato-D-Glycerate trianionHMDB
2-phosphonato-D-Glyceric acidHMDB
2-phosphonato-D-Glyceric acid trianionHMDB
Molecular FormulaC3H4O7P
Average Mass183.033
Monoisotopic Mass182.971110207
IUPAC Name(2R)-3-hydroxy-2-(phosphonooxy)propanoate
Traditional Name(2R)-3-hydroxy-2-(phosphonooxy)propanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(OP([O-])([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1
InChI KeyGXIURPTVHJPJLF-UWTATZPHSA-K