Showing metabocard for cyclotriphosphoric acid (MMDBc0033196)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:38:39 UTC
Update Date2022-08-31 22:29:42 UTC
Metabolite IDMMDBc0033196
Metabolite Identification
Common Namecyclotriphosphoric acid
DescriptionTrimetaphosphoric acid, also known as trimetaphosphate or cyclo-triphosphoric acid, belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Trimetaphosphoric acid is an extremely strong acidic compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecccc2ea00>


  Mrv0541 02241222482D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
 11  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecccc2ea00>

HMDB0059921
     RDKit          3D
Trimetaphosphoric acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.6741    2.8925   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.5759   -0.3917 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4785    1.8032    1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.4462   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.1076   -0.4722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9421   -2.0399   -1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -1.3657    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -1.5779   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.4392   -0.3821 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7315   -0.8698   -1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.4678    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.1005   -0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.4128    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -2.3243    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.0388    1.0974 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
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  3 13  1  0
  7 14  1  0
 11 15  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fecccc2ea00>


  Mrv0541 02241222482D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
 11  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033196

> <DATABASE_NAME>
MIME

> <SMILES>
OP1(=O)OP(O)(=O)OP(O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)

> <INCHI_KEY>
AZSFNUJOCKMOGB-UHFFFAOYSA-N

> <FORMULA>
H3O9P3

> <MOLECULAR_WEIGHT>
239.9397

> <EXACT_MASS>
239.89899123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.080330800390712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione

> <JCHEM_LOGP>
-1.2653954369999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.282736312469138

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.397829646092692

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
32.618700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trimetaphosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecccc2ea00>

HMDB0059921
     RDKit          3D
Trimetaphosphoric acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.6741    2.8925   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    1.5759   -0.3917 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4785    1.8032    1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.4462   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.1076   -0.4722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9421   -2.0399   -1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -1.3657    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   -1.5779   -0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.4392   -0.3821 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7315   -0.8698   -1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.4678    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.1005   -0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.4128    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -2.3243    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.0388    1.0974 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
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  3 13  1  0
  7 14  1  0
 11 15  1  0
M  END
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PDB for #<Metabolite:0x00007fecccc2ea00>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       0.000  -1.540   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       0.770  -2.874   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.104   2.104   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -1.334   0.770   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -2.874   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       1.334   0.770   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
CONECT    1    8   11                                                       
CONECT    2    8    5                                                       
CONECT    3   11    5                                                       
CONECT    4    5                                                            
CONECT    5    2    3    4    6                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    1    7    9                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    1    3   10   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007fecccc2ea00>

COMPND    HMDB0059921
HETATM    1  O1  UNL     1      -0.674   2.892  -1.101  1.00  0.00           O  
HETATM    2  P1  UNL     1      -0.366   1.576  -0.392  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.479   1.803   1.279  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.473   0.446  -0.939  1.00  0.00           O  
HETATM    5  P2  UNL     1      -1.158  -1.108  -0.472  1.00  0.00           P  
HETATM    6  O4  UNL     1      -1.942  -2.040  -1.405  1.00  0.00           O  
HETATM    7  O5  UNL     1      -1.868  -1.366   1.065  1.00  0.00           O  
HETATM    8  O6  UNL     1       0.408  -1.578  -0.468  1.00  0.00           O  
HETATM    9  P3  UNL     1       1.578  -0.439  -0.382  1.00  0.00           P  
HETATM   10  O7  UNL     1       2.732  -0.870  -1.300  1.00  0.00           O  
HETATM   11  O8  UNL     1       2.262  -0.468   1.186  1.00  0.00           O  
HETATM   12  O9  UNL     1       1.161   1.100  -0.847  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.224   2.413   1.507  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.115  -2.324   1.173  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.159  -0.039   1.097  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4   12
CONECT    3   13
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   14
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   15
END
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SMILES for #<Metabolite:0x00007fecccc2ea00>

OP1(=O)OP(O)(=O)OP(O)(=O)O1
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INCHI for #<Metabolite:0x00007fecccc2ea00>

InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)
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Synonyms
ValueSource
Cyclo-triphosphoric acidChEBI
H3P3O9ChEBI
TrimetaphosphateChEBI
Cyclo-triphosphateGenerator
1,3,5,2,4,6-Trioxatriphosphinane-2,4,6-triol 2,4,6-trioxideHMDB
Trimetaphosphoric acid, magnesium (2:3) saltMeSH
Trimetaphosphoric acid, ruthenium (+3) saltMeSH
Magnesium trimetaphosphateMeSH
Trimetaphosphoric acid, calcium (2:3) salt, hexahydrateMeSH
Sodium trimetaphosphateMeSH
Calcium trimetaphosphateMeSH
Trimetaphosphoric acid, tripotassium saltMeSH
Trimetaphosphoric acid, 99TC-labeled CPDMeSH
Trimetaphosphoric acid, trisodium saltMeSH
Trimetaphosphoric acid, magnesium (2:3) salt, dodecahydrateMeSH
Trimetaphosphoric acidChEBI
CyclotriphosphateGenerator
Molecular FormulaH3O9P3
Average Mass239.9397
Monoisotopic Mass239.89899123
IUPAC Nametrihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione
Traditional Nametrimetaphosphoric acid
CAS Registry Number82422-46-6
SMILES
OP1(=O)OP(O)(=O)OP(O)(=O)O1
InChI Identifier
InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)
InChI KeyAZSFNUJOCKMOGB-UHFFFAOYSA-N