Showing metabocard for Inorganic phosphate (MMDBc0030348)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:04:38 UTC
Update Date2024-09-28 00:32:11 UTC
Metabolite IDMMDBc0030348
Metabolite Identification
Common NameInorganic phosphate
DescriptionPhosphates are important in biochemistry and biogeochemistry or ecology. In ecology, because of its important role in biological systems, phosphate is a highly sought after resource. Once used, it is often a limiting nutrient in environments, and its availability may govern the rate of growth of organisms. In biological systems, phosphorus is found as a free phosphate ion in solution and is called inorganic phosphate, to distinguish it from phosphates bound in various phosphate esters. Inorganic phosphate is generally denoted Pi, and at physiological (neutral) pH primarily consists of a mixture of HPO4(2-) and H2PO4(-) ions. Phosphates in cells are most commonly found in the form of adenosine phosphates (AMP, ADP and ATP) and in DNA and RNA and can be released by the hydrolysis of ATP or ADP. In addition, the addition and removal of phosphate from proteins in all cells (by kinases and phosphatases) is a pivotal strategy in the regulation of metabolic processes. (Wikipedia ) Because the addition and removal of phosphates to and from biochemical compounds is so common, inorganic phosphate (Pi) is involved in a huge number of reactions in E. coli. Also, many E. coli enzymes are activated or inhibited by phosphate. (EcoCyc) Some processes that phosphates (Pi) are involved with in E. coli are oxidative phosphorylation, where a phosphate is added to ADP to make ATP, and biosynthesis of peptidoglycan, a component of bacterial cell walls. (KEGG)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb5853a1e8>


  Mrv1652309042000232D          

  5  4  0  0  0  0            999 V2000
    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
    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  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb5853a1e8>

HMDB0001429
     RDKit          3D
Phosphate
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7491   -0.2356    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.0591    0.3079 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9637   -1.3152    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    1.4543    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.2014   -0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.0775   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    1.5307   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.0962   -0.4229 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
  3  6  1  0
  4  7  1  0
  5  8  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb5853a1e8>


  Mrv1652309042000232D          

  5  4  0  0  0  0            999 V2000
    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
    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  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030348

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

> <INCHI_KEY>
NBIIXXVUZAFLBC-UHFFFAOYSA-N

> <FORMULA>
H3O4P

> <MOLECULAR_WEIGHT>
97.9952

> <EXACT_MASS>
97.976895096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80725928154798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoric acid

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181318

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
14.651900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fdb5853a1e8>

HMDB0001429
     RDKit          3D
Phosphate
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7491   -0.2356    1.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.0591    0.3079 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9637   -1.3152    0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    1.4543    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.2014   -0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.0775   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    1.5307   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.0962   -0.4229 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
  3  6  1  0
  4  7  1  0
  5  8  1  0
M  END
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PDB for #<Metabolite:0x00007fdb5853a1e8>

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  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007fdb5853a1e8>

COMPND    HMDB0001429
HETATM    1  O1  UNL     1       0.749  -0.236   1.688  1.00  0.00           O  
HETATM    2  P1  UNL     1       0.135  -0.059   0.308  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.964  -1.315   0.090  1.00  0.00           O  
HETATM    4  O3  UNL     1      -0.558   1.454   0.181  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.355  -0.201  -0.836  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.688  -1.078  -0.529  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.272   1.531  -0.480  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.243  -0.096  -0.423  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3    6
CONECT    4    7
CONECT    5    8
END
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SMILES for #<Metabolite:0x00007fdb5853a1e8>

OP(O)(O)=O
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INCHI for #<Metabolite:0x00007fdb5853a1e8>

InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
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Synonyms
ValueSource
[PO(OH)3]ChEBI
Acide phosphoriqueChEBI
Acidum phosphoricumChEBI
H3PO4ChEBI
Orthophosphoric acidChEBI
PhosphorsaeureloesungenChEBI
PhosphorsaeureChEBI
Phosphoric acidKegg
OrthophosphateGenerator
Concise etchantMeSH
CondactMeSH
K-EtchantMeSH
Uni-etchMeSH
PhosphateChEBI
Diphosphate tetrasodiumHMDB
MarphosHMDB
NFBHMDB
ortho- Phosphoric acidHMDB
Phosphoric acid (acd/name 4.0)HMDB
Sodium pyrophosphateHMDB
Sodium pyrophosphate decahydrateHMDB
Sodium pyrophosphate decahydrate biochemicaHMDB
SonacHMDB
Tetra-sodium pyrophosphateHMDB
Tetrasodium pyrophosphate 10-hydrateHMDB
Tetrasodium pyrophosphate decahydrateHMDB
White phosphoric acidHMDB
Hydrogen phosphoric acidGenerator
Dihydrogen phosphateHMDB
Hydrogen phosphateHMDB
Molecular FormulaH3O4P
Average Mass97.9952
Monoisotopic Mass97.976895096
IUPAC Namephosphoric acid
Traditional Namephosphoric acid
CAS Registry Number14265-44-2
SMILES
OP(O)(O)=O
InChI Identifier
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-N