Showing metabocard for diphosphate (MMDBc0055937)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:11:16 UTC
Update Date2022-08-12 20:09:29 UTC
Metabolite IDMMDBc0055937
Metabolite Identification
Common Namediphosphate
Descriptiondiphosphate(3-), also known as HP2O7(3-) or diphosphoric acid, belongs to the class of inorganic compounds known as non-metal pyrophosphates. These are inorganic non-metallic compounds containing a pyrophosphate as its largest oxoanion. diphosphate(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 a significant number of articles have been published on diphosphate(3-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c2a442f8>


  Mrv1652306172222112D          

  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  0  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  3   1  -1   2  -1   4  -1
M  END
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3D MOL for #<Metabolite:0x00005634c2a442f8>

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3D SDF for #<Metabolite:0x00005634c2a442f8>

  Mrv1652306172222112D          

  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  0  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  3   1  -1   2  -1   4  -1
M  END
> <DATABASE_ID>
MMDBc0055937

> <DATABASE_NAME>
MIME

> <SMILES>
OP([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-3

> <INCHI_KEY>
XPPKVPWEQAFLFU-UHFFFAOYSA-K

> <FORMULA>
HO7P2

> <MOLECULAR_WEIGHT>
174.95

> <EXACT_MASS>
174.921397108

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
9.372514076315849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(hydrogen 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>
132.78

> <JCHEM_REFRACTIVITY>
22.159700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen phosphonooxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005634c2a442f8>
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PDB for #<Metabolite:0x00005634c2a442f8>
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  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+0
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:0x00005634c2a442f8>
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SMILES for #<Metabolite:0x00005634c2a442f8>
OP([O-])(=O)OP([O-])([O-])=O
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INCHI for #<Metabolite:0x00005634c2a442f8>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3
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Synonyms
ValueSource
DiphosphateChEBI
HP2O7(3-)ChEBI
Diphosphoric acidGenerator
Diphosphoric acid(3-)Generator
Molecular FormulaHO7P2
Average Mass174.95
Monoisotopic Mass174.921397108
IUPAC Name(hydrogen phosphonooxy)phosphonate
Traditional Namehydrogen phosphonooxyphosphonate
CAS Registry NumberNot Available
SMILES
OP([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-3
InChI KeyXPPKVPWEQAFLFU-UHFFFAOYSA-K