Showing metabocard for Benzoyl phosphate (MMDBc0030042)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:51:44 UTC
Update Date2022-08-31 17:38:58 UTC
Metabolite IDMMDBc0030042
Metabolite Identification
Common NameBenzoyl phosphate
DescriptionBenzoyl phosphate is a member of the chemical class known as Benzoic Acid and Derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12409b12a8>

Structure #1
  Mrv0541 02241207002D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12409b12a8>

HMDB0060440
     RDKit          3D
Benzoyl phosphate
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3941   -1.4104    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.3447   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.8438   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    0.7850   -0.1232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6331    0.6775   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.5199    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    2.1904    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.3189   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.8526   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.8364   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.3683   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -1.5271   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -1.5432   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -1.2623    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    2.9612   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.7678   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    1.7608   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.4486   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -2.4719   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -2.4601    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f12409b12a8>

Structure #1
  Mrv0541 02241207002D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030042

> <DATABASE_NAME>
MIME

> <SMILES>
OP(O)(=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

> <INCHI_KEY>
SYLLWWIXOMLOPY-UHFFFAOYSA-N

> <FORMULA>
C7H7O5P

> <MOLECULAR_WEIGHT>
202.1012

> <EXACT_MASS>
202.003109846

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.718121750587862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(benzoyloxy)phosphonic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
1.1769635783333334

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.230000665429282

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1915658895137495

> <JCHEM_PKA_STRONGEST_BASIC>
-7.243372467992048

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
44.47390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f12409b12a8>

HMDB0060440
     RDKit          3D
Benzoyl phosphate
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.3941   -1.4104    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.3447   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    0.8438   -0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    0.7850   -0.1232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6331    0.6775   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.5199    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    2.1904    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.3189   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.8526   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.8364   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.3683   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -1.5271   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -1.5432   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652   -1.2623    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    2.9612   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    1.7678   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    1.7608   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.4486   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -2.4719   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -2.4601    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 13 20  1  0
M  END
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PDB for #<Metabolite:0x00007f12409b12a8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.207   6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.127   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0       2.667   6.160   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    7   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for #<Metabolite:0x00007f12409b12a8>

COMPND    HMDB0060440
HETATM    1  O1  UNL     1       1.394  -1.410   0.007  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.742  -0.345  -0.087  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.443   0.844  -0.162  1.00  0.00           O  
HETATM    4  P1  UNL     1       3.153   0.785  -0.123  1.00  0.00           P  
HETATM    5  O3  UNL     1       3.633   0.678  -1.553  1.00  0.00           O  
HETATM    6  O4  UNL     1       3.705  -0.520   0.811  1.00  0.00           O  
HETATM    7  O5  UNL     1       3.785   2.190   0.597  1.00  0.00           O  
HETATM    8  C2  UNL     1      -0.716  -0.319  -0.118  1.00  0.00           C  
HETATM    9  C3  UNL     1      -1.435   0.853  -0.222  1.00  0.00           C  
HETATM   10  C4  UNL     1      -2.822   0.836  -0.249  1.00  0.00           C  
HETATM   11  C5  UNL     1      -3.490  -0.368  -0.171  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.761  -1.527  -0.069  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.380  -1.543  -0.039  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.865  -1.262   0.187  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.760   2.961  -0.032  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.859   1.768  -0.279  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.362   1.761  -0.329  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.568  -0.449  -0.187  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.288  -2.472  -0.008  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.800  -2.460   0.042  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   14
CONECT    7   15
CONECT    8    9    9   13
CONECT    9   10   16
CONECT   10   11   11   17
CONECT   11   12   18
CONECT   12   13   13   19
CONECT   13   20
END
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SMILES for #<Metabolite:0x00007f12409b12a8>

OP(O)(=O)OC(=O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f12409b12a8>

InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
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Synonyms
ValueSource
Benzoyl phosphoric acidGenerator
Molecular FormulaC7H7O5P
Average Mass202.1012
Monoisotopic Mass202.003109846
IUPAC Name(benzoyloxy)phosphonic acid
Traditional Namebenzoyl phosphate
CAS Registry Number6659-26-3
SMILES
OP(O)(=O)OC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
InChI KeySYLLWWIXOMLOPY-UHFFFAOYSA-N