Showing metabocard for Polyphosphate (MMDBc0031924)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:55:11 UTC
Update Date2024-10-13 13:07:11 UTC
Metabolite IDMMDBc0031924
Metabolite Identification
Common NamePolyphosphate
DescriptionThe phosphorus oxoanion formed from polyphosphoric acid by proton loss from each of the phosphate units. The major species at pH 7.3.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5543bb00>


  Mrv1652305171807372D          

 13 12  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb5543bb00>

HMDB0003379
     RDKit          3D
Triphosphate
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6061   -1.2167    1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -0.2200    0.5259 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5549   -1.1134   -0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    0.6582    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.9032    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.1138   -0.0639 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1220    0.3133   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.5243    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.7963    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    0.2546   -0.3713 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2180    0.1837   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    1.3461   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -1.3134    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.5133   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.4054    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -1.5523    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    2.2425    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -1.5057   -0.4324 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
 12 17  1  0
 13 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb5543bb00>


  Mrv1652305171807372D          

 13 12  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031924

> <DATABASE_NAME>
MIME

> <SMILES>
OP(O)(=O)OP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)

> <INCHI_KEY>
UNXRWKVEANCORM-UHFFFAOYSA-N

> <FORMULA>
H5O10P3

> <MOLECULAR_WEIGHT>
257.955

> <EXACT_MASS>
257.909555916

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.666679094599013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-1.8637007806666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4501601277213587

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259062

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
36.3977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tripolyphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb5543bb00>

HMDB0003379
     RDKit          3D
Triphosphate
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6061   -1.2167    1.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -0.2200    0.5259 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5549   -1.1134   -0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    0.6582    0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.9032    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.1138   -0.0639 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1220    0.3133   -1.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.5243    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.7963    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    0.2546   -0.3713 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2180    0.1837   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    1.3461   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -1.3134    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.5133   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.4054    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -1.5523    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896    2.2425    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -1.5057   -0.4324 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
 12 17  1  0
 13 18  1  0
M  END
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PDB for #<Metabolite:0x00007fdb5543bb00>

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  P   UNK     0      -1.127  -4.620   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      -1.127  -6.160   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.127  -3.080   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       0.206  -2.310   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.413  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.564  -0.976   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    9   10                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    4                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x00007fdb5543bb00>

COMPND    HMDB0003379
HETATM    1  O1  UNL     1       2.606  -1.217   1.662  1.00  0.00           O  
HETATM    2  P1  UNL     1       2.712  -0.220   0.526  1.00  0.00           P  
HETATM    3  O2  UNL     1       2.555  -1.113  -0.916  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.134   0.658   0.564  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.423   0.903   0.622  1.00  0.00           O  
HETATM    6  P2  UNL     1       0.090   0.114  -0.064  1.00  0.00           P  
HETATM    7  O5  UNL     1       0.122   0.313  -1.553  1.00  0.00           O  
HETATM    8  O6  UNL     1       0.097  -1.524   0.365  1.00  0.00           O  
HETATM    9  O7  UNL     1      -1.308   0.796   0.585  1.00  0.00           O  
HETATM   10  P3  UNL     1      -2.605   0.255  -0.371  1.00  0.00           P  
HETATM   11  O8  UNL     1      -2.218   0.184  -1.831  1.00  0.00           O  
HETATM   12  O9  UNL     1      -3.873   1.346  -0.139  1.00  0.00           O  
HETATM   13  O10 UNL     1      -3.077  -1.313   0.085  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.480  -0.513  -1.702  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.002   1.405   1.218  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.252  -1.552   1.351  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.490   2.243   0.032  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.904  -1.506  -0.432  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   14
CONECT    4   15
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   16
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   17
CONECT   13   18
END
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SMILES for #<Metabolite:0x00007fdb5543bb00>

OP(O)(=O)OP(O)(=O)OP(O)(O)=O
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INCHI for #<Metabolite:0x00007fdb5543bb00>

InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
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Synonyms
ValueSource
Acide triphosphoriqueChEBI
Catena-triphosphoric acidChEBI
H5P3O10ChEBI
Inorganic triphosphateChEBI
TriphosphorsaeureChEBI
Tripolyphosphoric acidChEBI
Catena-triphosphateGenerator
Inorganic triphosphoric acidGenerator
TripolyphosphateGenerator
Triphosphoric acidGenerator
(Phosphate)NHMDB
(Phosphate)n+1HMDB
(Phosphate)N-1HMDB
Bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorusHMDB
Bis(phosphonooxy)phosphinic acidHMDB
DADHMDB
DCTHMDB
DGTHMDB
Diphosphono hydrogen phosphateHMDB
DTPHMDB
GTPHMDB
Inorganic open chain tripolyphosphateHMDB
TriphospateHMDB
Triphosphate analogsHMDB
TTPHMDB
Sodium triphosphateHMDB
Tetrasodium tripolyphosphateHMDB
Triphosphoric acid, 99TC-labeled CPDHMDB
Triphosphoric acid, pentasodium saltHMDB
Triphosphoric acid, sodium saltHMDB
Potassium triphosphateHMDB
Sodium tripolyphosphate anhydrousHMDB
Triphosphoric acid, pentapotassium saltHMDB
Triphosphoric acid, sodium, potassium saltHMDB
Pentapotassium triphosphateHMDB
Sodium tripolyphosphateHMDB
PPPiHMDB
TRIphosphATEChEBI
Molecular FormulaH5O10P3
Average Mass257.955
Monoisotopic Mass257.909555916
IUPAC Name{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid
Traditional Nametripolyphosphate
CAS Registry NumberNot Available
SMILES
OP(O)(=O)OP(O)(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChI KeyUNXRWKVEANCORM-UHFFFAOYSA-N