Showing metabocard for Pyrophosphate (MMDBc0029805)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:42:27 UTC
Update Date2024-04-30 19:42:10 UTC
Metabolite IDMMDBc0029805
Metabolite Identification
Common NamePyrophosphate
DescriptionPyrophosphates are the anions, the salts, and the esters of pyrophosphoric acid. The anion is abbreviated PPi and is formed by the hydrolysis of ATP into AMP in cells. This hydrolysis is called pyrophosphorolysis. The pyrophosphate anion has the structure P2O74-, and is an acid anhydride of phosphate. It is unstable in aqueous solution and rapidly hydrolyzes into inorganic phosphate
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fece23204e8>


  Mrv1652305221920492D          

  9  8  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  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
    1.2375   -0.7145    0.0000 P   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
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  CHG  4   1  -1   2  -1   4  -1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007fece23204e8>

HMDB0304340
     RDKit          3D
diphosphate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -2.2340    1.4753    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.1989    0.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2907   -0.9009    1.0526 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1845   -0.4152   -1.4751 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0565    0.5688    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.0992    0.0603 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0277   -1.3607   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    1.0139   -1.0512 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6349   -0.4810    1.1400 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
M  CHG  4   3  -1   4  -1   8  -1   9  -1
M  END
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3D SDF for #<Metabolite:0x00007fece23204e8>


  Mrv1652305221920492D          

  9  8  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  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
    1.2375   -0.7145    0.0000 P   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
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  CHG  4   1  -1   2  -1   4  -1   5  -1
M  END
> <DATABASE_ID>
MMDBc0029805

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]P([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4

> <INCHI_KEY>
XPPKVPWEQAFLFU-UHFFFAOYSA-J

> <FORMULA>
O7P2

> <MOLECULAR_WEIGHT>
173.9433

> <EXACT_MASS>
173.911925378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.06291107638218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(phosphonooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.060391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphonooxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fece23204e8>

HMDB0304340
     RDKit          3D
diphosphate
  9  8  0  0  0  0  0  0  0  0999 V2000
   -2.2340    1.4753    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    0.1989    0.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2907   -0.9009    1.0526 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1845   -0.4152   -1.4751 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0565    0.5688    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -0.0992    0.0603 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0277   -1.3607   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246    1.0139   -1.0512 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6349   -0.4810    1.1400 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
M  CHG  4   3  -1   4  -1   8  -1   9  -1
M  END
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PDB for #<Metabolite:0x00007fece23204e8>

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       0.976  -2.104   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       2.310  -1.334   0.000  0.00  0.00           P+0
HETATM    9  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    8    9                                                       
CONECT    8    1    2    3    7                                             
CONECT    9    4    5    6    7                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007fece23204e8>

COMPND    HMDB0304340
HETATM    1  O1  UNL     1      -2.234   1.475   0.069  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.410   0.199   0.086  1.00  0.00           P  
HETATM    3  O2  UNL     1      -2.291  -0.901   1.053  1.00  0.00           O1-
HETATM    4  O3  UNL     1      -1.185  -0.415  -1.475  1.00  0.00           O1-
HETATM    5  O4  UNL     1       0.056   0.569   0.826  1.00  0.00           O  
HETATM    6  P2  UNL     1       1.376  -0.099   0.060  1.00  0.00           P  
HETATM    7  O5  UNL     1       1.028  -1.361  -0.707  1.00  0.00           O  
HETATM    8  O6  UNL     1       2.025   1.014  -1.051  1.00  0.00           O1-
HETATM    9  O7  UNL     1       2.635  -0.481   1.140  1.00  0.00           O1-
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    5    6
CONECT    6    7    7    8    9
END
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SMILES for #<Metabolite:0x00007fece23204e8>

[O-]P([O-])(=O)OP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007fece23204e8>

InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
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Synonyms
ValueSource
[O3POPO3](4-)ChEBI
DiphosphatChEBI
DIphosphATEChEBI
P2O7(4-)ChEBI
PPiChEBI
PyrophosphatChEBI
PyrophosphateChEBI
Pyrophosphate ionChEBI
DIphosphoric acidGenerator
Pyrophosphoric acidGenerator
Pyrophosphoric acid ionGenerator
Diphosphoric acid(4-)Generator
(4-)Diphosphoric acid ionHMDB
(P2O74-)DiphosphateHMDB
PyrometaphosphateHMDB
Pyrophosphate tetraanionHMDB
Pyrophosphate(4-) ionHMDB
Molecular FormulaO7P2
Average Mass173.9433
Monoisotopic Mass173.911925378
IUPAC Name(phosphonooxy)phosphonate
Traditional Namephosphonooxyphosphonate
CAS Registry Number14000-31-8
SMILES
[O-]P([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
InChI KeyXPPKVPWEQAFLFU-UHFFFAOYSA-J