Showing metabocard for 3-Phosphoglycerate (MMDBc0029802)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:42:15 UTC
Update Date2024-04-30 19:42:08 UTC
Metabolite IDMMDBc0029802
Metabolite Identification
Common Name3-Phosphoglycerate
Description3-phosphoglyceric acid (3PG) is a 3-carbon molecule that is a metabolic intermediate in both glycolysis and the Calvin cycle. This chemical is often termed PGA when referring to the Calvin cycle. In the Calvin cycle, two glycerate 3-phosphate molecules are reduced to form two molecules of glyceraldehyde 3-phosphate (GALP). (wikipedia)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055e8c8c88f00>


  Mrv1652309042000132D          

 11 10  0  0  0  0            999 V2000
   26.0261  -21.4788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7406  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -20.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -21.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6136  -20.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5985  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4386  -22.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -22.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4551  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -21.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055e8c8c88f00>

HMDB0000807
     RDKit          3D
3-Phosphoglyceric acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.4971    0.0150    0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.0922    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.4083   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7569    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.2119    1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.1972    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.5416    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    0.2775    0.4838 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8169    0.8882    1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.4236   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -0.8628    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    1.4149   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.6000   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -2.0451    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    0.7090   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.9978    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    2.0997   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.3206   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for #<Metabolite:0x000055e8c8c88f00>


  Mrv1652309042000132D          

 11 10  0  0  0  0            999 V2000
   26.0261  -21.4788    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7406  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -20.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3116  -21.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6136  -20.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5985  -21.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4386  -22.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -22.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4551  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1695  -21.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8841  -21.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029802

> <DATABASE_NAME>
MIME

> <SMILES>
OC(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)

> <INCHI_KEY>
OSJPPGNTCRNQQC-UHFFFAOYSA-N

> <FORMULA>
C3H7O7P

> <MOLECULAR_WEIGHT>
186.0572

> <EXACT_MASS>
185.99293909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.290097380266747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.95

> <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>
124.28999999999999

> <JCHEM_REFRACTIVITY>
31.256400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoglycerate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055e8c8c88f00>

HMDB0000807
     RDKit          3D
3-Phosphoglyceric acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.4971    0.0150    0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.0922    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.4083   -1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179   -0.7569    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.2119    1.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.1972    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.5416    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366    0.2775    0.4838 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.8169    0.8882    1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    1.4236   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -0.8628    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    1.4149   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.6000   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -2.0451    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    0.7090   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.9978    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    2.0997   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.3206   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for #<Metabolite:0x000055e8c8c88f00>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  P   UNK     0      48.582 -40.094   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      49.916 -39.324   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      52.583 -37.784   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      47.248 -40.864   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      47.812 -38.760   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      55.251 -39.324   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      49.352 -41.427   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      53.917 -41.634   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      51.250 -40.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.583 -39.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      53.917 -40.094   0.000  0.00  0.00           C+0
CONECT    1    2    4    5    7                                             
CONECT    2    1    9                                                       
CONECT    3   10                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6   11                                                            
CONECT    7    1                                                            
CONECT    8   11                                                            
CONECT    9    2   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11    6    8   10                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x000055e8c8c88f00>

COMPND    HMDB0000807
HETATM    1  O1  UNL     1       3.497   0.015   0.935  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.585  -0.092   0.076  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.739   0.408  -1.207  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.318  -0.757   0.411  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.295  -1.212   1.730  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.122   0.197   0.278  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.000  -0.542   0.562  1.00  0.00           O  
HETATM    8  P1  UNL     1      -2.437   0.278   0.484  1.00  0.00           P  
HETATM    9  O5  UNL     1      -2.817   0.888   1.832  1.00  0.00           O  
HETATM   10  O6  UNL     1      -2.510   1.424  -0.745  1.00  0.00           O  
HETATM   11  O7  UNL     1      -3.670  -0.863   0.144  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.761   1.415  -1.316  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.078  -1.600  -0.299  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.775  -2.045   1.867  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.112   0.709  -0.691  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.321   0.998   1.046  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.810   2.100  -0.632  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.362  -1.321  -0.699  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    6   13
CONECT    5   14
CONECT    6    7   15   16
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   17
CONECT   11   18
END
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SMILES for #<Metabolite:0x000055e8c8c88f00>

OC(COP(O)(O)=O)C(O)=O
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INCHI for #<Metabolite:0x000055e8c8c88f00>

InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
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Synonyms
ValueSource
3-(Dihydrogen phosphate)glycerateChEBI
3-(Dihydrogen phosphate)glyceric acidChEBI
3-PhosphoglycerateChEBI
DL-Glycerate 3-phosphateChEBI
Glycerate 3-phosphateChEBI
Glycerate 3-phosphatesChEBI
Glyceric acid 3-phosphateChEBI
3-(Dihydrogen phosphoric acid)glyceric acidGenerator
DL-Glyceric acid 3-phosphoric acidGenerator
Glyceric acid 3-phosphoric acidGenerator
Glyceric acid 3-phosphatesGenerator
3-GlycerophosphorateHMDB
3-Glycerophosphoric acidHMDB
3-p-D-GlycerateHMDB
3-p-GlycerateHMDB
3-PGHMDB
3-PGAHMDB
3-Phospho-(R)-glycerateHMDB
3-Phospho-D-glycerateHMDB
3-Phospho-glycerateHMDB
3-Phospho-glyceric acidHMDB
D-(-)-3-Phosphoglyceric acidHMDB
D-Glycerate 3-phosphateHMDB
G3PHMDB
Glycerate-3-pHMDB
PhosphoglycerateHMDB
3-Phosphoglycerate, trisodium saltHMDB
3-Phosphoglycerate, (R)-isomerHMDB
3-Phosphoglycerate, monosodium saltHMDB
Molecular FormulaC3H7O7P
Average Mass186.0572
Monoisotopic Mass185.99293909
IUPAC Name2-hydroxy-3-(phosphonooxy)propanoic acid
Traditional Namephosphoglycerate
CAS Registry Number820-11-1
SMILES
OC(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)
InChI KeyOSJPPGNTCRNQQC-UHFFFAOYSA-N