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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:09:14 UTC

Update Date

2021-09-23 16:09:14 UTC

HMDB ID

HMDB0302229

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphatase

Description

Phosphatase, also known as 4-nitrophenylphosphate or dipotassium nitrophenylphosphate, is a member of the class of compounds known as phenyl phosphates. Phenyl phosphates are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. Phosphatase can be found in a number of food items such as french plantain, fenugreek, pineapple, and horseradish, which makes phosphatase a potential biomarker for the consumption of these food products. A phosphatase is an enzyme that uses water to cleave a phosphoric acid monoester into a phosphate ion and an alcohol. Because a phosphatase enzyme catalyzes the hydrolysis of its substrate, it is a subcategory of hydrolases. Phosphatase enzymes are essential to many biological functions, because phosphorylation (e.g. by protein kinases) and dephosphorylation (by phosphatases) serve diverse roles in cellular regulation and signaling. Whereas phosphatases remove phosphate groups from molecules, kinases catalyze the transfer of phosphate groups to molecules from ATP. Together, kinases and phosphatases direct a form of post-translational modification that is essential to the cell's regulatory network. Phosphatase enzymes are not to be confused with phosphorylase enzymes, which catalyze the transfer of a phosphate group from hydrogen phosphate to an acceptor. Due to their prevalence in cellular regulation, phosphatases are an area of interest for pharmaceutical research .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302229
     RDKit          3D
Phosphatase
 38 30  0  0  0  0  0  0  0  0999 V2000
   -0.0034    0.3821   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.3940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.3791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.3776   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.7413   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.0956    0.4544 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7339   -0.6891    1.4797 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8967    0.1681    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.9527   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    1.0349   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    0.3214   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    0.4002   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.5309    0.1677 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6722   -0.3801   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -2.1725    0.1365 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2159    0.0844    1.7453 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3995   -0.4688    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.5367    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.8071   -0.1923   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -0.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1974   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.1960   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.1999   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.1912   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -0.1894   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.5272   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.6620   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -1.0439    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1658    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 19 37  1  0
 20 38  1  0
M  CHG  6   8   1   9  -1  17  -1  18  -1  21   1  22   1
M  END

  Mrv0541 02241221132D          

 22 14  0  0  0  0            999 V2000
    0.9696    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.9741    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9696    2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    2.3866    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.7384    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.4529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1738   -2.1509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -4.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -5.7529    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2411   -5.7529    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  6   7   1   9  -1  13  -1  14  -1  21   1  22   1
M  END
> <DATABASE_ID>
HMDB0302229

> <DATABASE_NAME>
hmdb

> <SMILES>
O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)C1=CC=C(OP([O-])([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6NO6P.2Na.6H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;;;;;;;/h1-4H,(H2,10,11,12);;;6*1H2/q;2*+1;;;;;;/p-2

> <INCHI_KEY>
KAKKHKRHCKCAGH-UHFFFAOYSA-L

> <FORMULA>
C6H16NNa2O12P

> <MOLECULAR_WEIGHT>
371.144

> <EXACT_MASS>
371.020550843

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.075351934059256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium hexahydrate 4-nitrophenyl phosphate

> <JCHEM_LOGP>
0.9557995379999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.739134395077744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.777861941674412

> <JCHEM_POLAR_SURFACE_AREA>
118.24000000000001

> <JCHEM_REFRACTIVITY>
43.993100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium hexahydrate p-nitrophenyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302229
     RDKit          3D
Phosphatase
 38 30  0  0  0  0  0  0  0  0999 V2000
   -0.0034    0.3821   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.3940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.3791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.3776   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.7413   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.0956    0.4544 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7339   -0.6891    1.4797 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8967    0.1681    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.9527   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    1.0349   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    0.3214   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    0.4002   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.5309    0.1677 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6722   -0.3801   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -2.1725    0.1365 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2159    0.0844    1.7453 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3995   -0.4688    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.5367    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.8071   -0.1923   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -0.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1974   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.1960   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.1999   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.1912   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -0.1894   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.5272   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.6620   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -1.0439    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1658    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 19 37  1  0
 20 38  1  0
M  CHG  6   8   1   9  -1  17  -1  18  -1  21   1  22   1
M  END

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  C   UNK     0       1.810   1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.810  -0.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.476  -0.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.857  -0.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.857   1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.476   2.145   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.476   3.685   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       1.810   4.455   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.857   4.455   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.476  -2.475   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      -0.857  -3.245   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      -1.627  -1.911   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.087  -4.579   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -2.191  -4.015   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       5.990   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.170   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -7.659   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.180  -7.659   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.360  -7.659   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000 -10.739   0.000  0.00  0.00           O+0
HETATM   21 Na   UNK     0       4.180 -10.739   0.000  0.00  0.00          Na+1
HETATM   22 Na   UNK     0       6.050 -10.739   0.000  0.00  0.00          Na+1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   28    0
END

COMPND    HMDB0302229
HETATM    1  O1  UNL     1      -0.003   0.382  -0.000  1.00  0.00           O  
HETATM    2  O2  UNL     1      -0.001   0.394  -0.000  1.00  0.00           O  
HETATM    3  O3  UNL     1      -0.001   0.391  -0.000  1.00  0.00           O  
HETATM    4  O4  UNL     1      -0.006   0.395  -0.000  1.00  0.00           O  
HETATM    5  O5  UNL     1      -0.005   0.379  -0.000  1.00  0.00           O  
HETATM    6  O6  UNL     1      -0.002   0.378  -0.000  1.00  0.00           O  
HETATM    7  O7  UNL     1      -4.119   0.741  -0.196  1.00  0.00           O  
HETATM    8  N1  UNL     1      -3.279   0.096   0.454  1.00  0.00           N1+
HETATM    9  O8  UNL     1      -3.734  -0.689   1.480  1.00  0.00           O1-
HETATM   10  C1  UNL     1      -1.897   0.168   0.146  1.00  0.00           C  
HETATM   11  C2  UNL     1      -1.423   0.953  -0.882  1.00  0.00           C  
HETATM   12  C3  UNL     1      -0.084   1.035  -1.196  1.00  0.00           C  
HETATM   13  C4  UNL     1       0.855   0.321  -0.479  1.00  0.00           C  
HETATM   14  O9  UNL     1       2.224   0.400  -0.793  1.00  0.00           O  
HETATM   15  P1  UNL     1       3.288  -0.531   0.168  1.00  0.00           P  
HETATM   16  O10 UNL     1       4.672  -0.380  -0.428  1.00  0.00           O  
HETATM   17  O11 UNL     1       2.895  -2.172   0.136  1.00  0.00           O1-
HETATM   18  O12 UNL     1       3.216   0.084   1.745  1.00  0.00           O1-
HETATM   19  C5  UNL     1       0.399  -0.469   0.553  1.00  0.00           C  
HETATM   20  C6  UNL     1      -0.942  -0.537   0.849  1.00  0.00           C  
HETATM   21 NA1  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   22 NA2  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   23  H1  UNL     1      -0.807  -0.192  -0.000  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.810  -0.190   0.000  1.00  0.00           H  
HETATM   25  H3  UNL     1       0.795  -0.197   0.000  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.794  -0.197  -0.000  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.793  -0.195   0.000  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.792  -0.196  -0.000  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.793  -0.195   0.000  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.787  -0.200  -0.000  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.809  -0.191  -0.000  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.814  -0.188   0.000  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.805  -0.188   0.000  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.804  -0.189  -0.000  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.158   1.527  -1.463  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.292   1.662  -2.017  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.109  -1.044   1.138  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.315  -1.166   1.673  1.00  0.00           H  
CONECT    1   23   24
CONECT    2   25   26
CONECT    3   27   28
CONECT    4   29   30
CONECT    5   31   32
CONECT    6   33   34
CONECT    7    8    8
CONECT    8    9   10
CONECT   10   11   11   20
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   19
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   19   20   20   37
CONECT   20   38
END

HMDB0302229
     RDKit          3D
Phosphatase
 38 30  0  0  0  0  0  0  0  0999 V2000
   -0.0034    0.3821   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.3940   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    0.3914   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.3951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.3791   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.3776   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.7413   -0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.0956    0.4544 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7339   -0.6891    1.4797 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8967    0.1681    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.9527   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    1.0349   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    0.3214   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    0.4002   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -0.5309    0.1677 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.6722   -0.3801   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -2.1725    0.1365 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2159    0.0844    1.7453 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.3995   -0.4688    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.5367    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.8071   -0.1923   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -0.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1974   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.1960   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.1999   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.1912   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -0.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -0.1894   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.5272   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.6620   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -1.0439    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.1658    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
 20 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 19 37  1  0
 20 38  1  0
M  CHG  6   8   1   9  -1  17  -1  18  -1  21   1  22   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Disodium hexahydric acid 4-nitrophenyl phosphoric acid	Generator

Chemical Formula

C₆H₁₆NNa₂O₁₂P

Average Molecular Weight

371.144

Monoisotopic Molecular Weight

371.020550843

IUPAC Name

disodium hexahydrate 4-nitrophenyl phosphate

Traditional Name

disodium hexahydrate p-nitrophenyl phosphate

CAS Registry Number

Not Available

SMILES

O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)C1=CC=C(OP([O-])([O-])=O)C=C1

InChI Identifier

InChI=1S/C6H6NO6P.2Na.6H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;;;;;;;/h1-4H,(H2,10,11,12);;;6*1H2/q;2*+1;;;;;;/p-2

InChI Key

KAKKHKRHCKCAGH-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phenyl phosphates

Alternative Parents

Substituents

Phenyl phosphate
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Monocyclic benzene moiety
Benzenoid
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic alkali metal salt
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302229)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Herb

Fenugreek (FooDB: FOOD00186)

Vegetable

Tuber

Jerusalem artichoke (FooDB: FOOD00387)

Pulse

Lentil

Lentils (FooDB: FOOD00098)

Fruit

Tropical fruit

Pineapple (FooDB: FOOD00012)
French plantain (FooDB: FOOD00436)

Nut

European chestnut (FooDB: FOOD00363)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.96	ChemAxon
pKa (Strongest Acidic)	1.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	118.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.99 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	195.199	32859911
AllCCS	[M+H-H2O]+	192.487	32859911
AllCCS	[M+Na]+	198.418	32859911
AllCCS	[M+NH4]+	197.701	32859911
AllCCS	[M-H]-	161.775	32859911
AllCCS	[M+Na-2H]-	163.796	32859911
AllCCS	[M+HCOO]-	166.099	32859911
DeepCCS	[M+H]+	149.687	30932474
DeepCCS	[M-H]-	147.291	30932474
DeepCCS	[M-2H]-	180.495	30932474
DeepCCS	[M+Na]+	155.6	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003812

KNApSAcK ID

Not Available

Chemspider ID

2005907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Phosphatase (HMDB0302229)

MOL for HMDB0302229 (Phosphatase)

3D MOL for HMDB0302229 (Phosphatase)

3D SDF for HMDB0302229 (Phosphatase)

3D-SDF for HMDB0302229 (Phosphatase)

PDB for HMDB0302229 (Phosphatase)

3D PDB for HMDB0302229 (Phosphatase)

SMILES for HMDB0302229 (Phosphatase)

INCHI for HMDB0302229 (Phosphatase)

Structure for HMDB0302229 (Phosphatase)

3D Structure for HMDB0302229 (Phosphatase)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices