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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:17:58 UTC

Update Date

2021-11-15 21:12:12 UTC

HMDB ID

HMDB0302979

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phospholipase

Description

Phospholipase is a member of the class of compounds known as sulfanilides. Sulfanilides are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Phospholipase is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Phospholipase can be found in potato, which makes phospholipase a potential biomarker for the consumption of this food product. A phospholipase is an enzyme that hydrolyzes phospholipids into fatty acids and other lipophilic substances. There are four major classes, termed A, B, C and D, distinguished by the type of reaction which they catalyze: Phospholipase A Phospholipase A1 - cleaves the SN-1 acyl chain.

Structure

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

HMDB0302979
     RDKit          3D
Phospholipase
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.4737    2.0562    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.0502    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.1776   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.7561   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.6838   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.8722    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1527    0.3152 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9667   -3.4177   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -2.5430    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.8298   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8878   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -0.9514    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.1606    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.7802   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.9084   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.9237   -2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.3773   -3.5950 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    2.9496   -2.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    2.4524   -2.0811 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.0630   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.0131    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.0708    2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.9875    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.0262    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    1.7789    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    2.1306    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    0.2646   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.5760   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.3330   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -2.7085   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -2.4467   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.7057    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -0.2172    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.4591   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    0.2037   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.7534    3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.9576    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1742    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.6802    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  6 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 02241221302D          

 23 24  0  0  0  0            999 V2000
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.1743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.3013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.9993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302979

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C(C)=C1)S(=O)(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3NO2S/c1-10-7-11(2)15(12(3)8-10)23(21,22)20-14-6-4-5-13(9-14)16(17,18)19/h4-9,20H,1-3H3

> <INCHI_KEY>
ZIIUUSVHCHPIQD-UHFFFAOYSA-N

> <FORMULA>
C16H16F3NO2S

> <MOLECULAR_WEIGHT>
343.364

> <EXACT_MASS>
343.085384066

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.566842636364377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.879023749666668

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.128171607367772

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
83.98750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302979
     RDKit          3D
Phospholipase
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.4737    2.0562    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.0502    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.1776   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.7561   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.6838   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.8722    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1527    0.3152 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9667   -3.4177   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -2.5430    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.8298   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8878   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -0.9514    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.1606    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.7802   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.9084   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.9237   -2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.3773   -3.5950 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    2.9496   -2.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    2.4524   -2.0811 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.0630   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.0131    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.0708    2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.9875    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.0262    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    1.7789    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    2.1306    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    0.2646   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.5760   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.3330   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -2.7085   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -2.4467   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.7057    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -0.2172    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.4591   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    0.2037   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.7534    3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.9576    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1742    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.6802    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  6 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
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       1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.461  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.461  -6.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.127  -7.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540  -7.287   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.127  -8.827   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -0.413  -8.827   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.127 -10.367   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667  -8.827   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.437 -10.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.977 -10.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.747 -11.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.977 -12.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.437 -12.828   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -11.495   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -14.162   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       1.334 -13.392   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       1.897 -15.496   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       4.001 -14.932   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       3.795  -7.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    4                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0302979
HETATM    1  C1  UNL     1      -4.474   2.056   0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.386   1.050   0.787  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.450   0.178  -0.285  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.474  -0.756  -0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.520  -1.684  -1.555  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.404  -0.872   0.518  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.269  -2.153   0.315  1.00  0.00           S  
HETATM    8  O1  UNL     1      -0.967  -3.418  -0.197  1.00  0.00           O  
HETATM    9  O2  UNL     1       0.305  -2.543   1.688  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.049  -1.830  -0.692  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.056  -0.888  -0.520  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.893  -0.951   0.592  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.980  -0.161   0.809  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.288   0.780  -0.137  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.493   0.908  -1.290  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.841   1.924  -2.318  1.00  0.00           C  
HETATM   17  F1  UNL     1       3.869   1.377  -3.595  1.00  0.00           F  
HETATM   18  F2  UNL     1       2.897   2.950  -2.272  1.00  0.00           F  
HETATM   19  F3  UNL     1       5.100   2.452  -2.081  1.00  0.00           F  
HETATM   20  C13 UNL     1       2.386   0.063  -1.450  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.384   0.013   1.559  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.277  -0.071   2.563  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.372   0.987   1.710  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.079   3.026   0.574  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.346   1.779   0.259  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.785   2.131   1.985  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.274   0.265  -0.996  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.570  -1.576  -2.081  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.323  -1.333  -2.267  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.800  -2.708  -1.256  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.138  -2.447  -1.571  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.630  -1.706   1.347  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.637  -0.217   1.669  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.128   1.459  -0.082  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.803   0.204  -2.345  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.514  -0.753   3.379  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.244   0.958   3.047  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.701  -0.174   2.093  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.280   1.680   2.571  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4   27
CONECT    4    5    6    6
CONECT    5   28   29   30
CONECT    6    7   21
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   31
CONECT   11   12   12   20
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   20   35
CONECT   21   22   23   23
CONECT   22   36   37   38
CONECT   23   39
END

HMDB0302979
     RDKit          3D
Phospholipase
 39 40  0  0  0  0  0  0  0  0999 V2000
   -4.4737    2.0562    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.0502    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.1776   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.7561   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -1.6838   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.8722    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.1527    0.3152 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9667   -3.4177   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -2.5430    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.8298   -0.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8878   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -0.9514    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.1606    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.7802   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.9084   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.9237   -2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.3773   -3.5950 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    2.9496   -2.2721 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    2.4524   -2.0811 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.0630   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.0131    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -0.0708    2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.9875    1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.0262    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455    1.7789    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    2.1306    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740    0.2646   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -1.5760   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -1.3330   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -2.7085   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -2.4467   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -1.7057    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -0.2172    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.4591   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    0.2037   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.7534    3.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    0.9576    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1742    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.6802    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  6 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,6-Trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulphonamide	Generator
2,4,6-Trimethyl-N-(meta-3-trifluoromethylphenyl)benzenesulfonamide	MeSH

Chemical Formula

C₁₆H₁₆F₃NO₂S

Average Molecular Weight

343.364

Monoisotopic Molecular Weight

343.085384066

IUPAC Name

2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

Traditional Name

2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CC(C)=C(C(C)=C1)S(=O)(=O)NC1=CC=CC(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C16H16F3NO2S/c1-10-7-11(2)15(12(3)8-10)23(21,22)20-14-6-4-5-13(9-14)16(17,18)19/h4-9,20H,1-3H3

InChI Key

ZIIUUSVHCHPIQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Benzenesulfonamide
Sulfanilide
Trifluoromethylbenzene
Benzenesulfonyl group
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Organopnictogen compound
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

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	3.85	ALOGPS
logP	4.88	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.99 m³·mol⁻¹	ChemAxon
Polarizability	31.57 Å³	ChemAxon
Number of Rings	2	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]+	176.098	32859911
AllCCS	[M+H-H2O]+	172.957	32859911
AllCCS	[M+Na]+	179.837	32859911
AllCCS	[M+NH4]+	179.003	32859911
AllCCS	[M-H]-	171.823	32859911
AllCCS	[M+Na-2H]-	171.059	32859911
AllCCS	[M+HCOO]-	170.35	32859911
DeepCCS	[M+H]+	180.619	30932474
DeepCCS	[M-H]-	178.261	30932474
DeepCCS	[M-2H]-	212.174	30932474
DeepCCS	[M+Na]+	187.402	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phospholipase,1TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)N(C2=CC=CC(C(F)(F)F)=C2)[Si](C)(C)C)C(C)=C1	2115.2	Semi standard non polar	33892256
Phospholipase,1TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)N(C2=CC=CC(C(F)(F)F)=C2)[Si](C)(C)C)C(C)=C1	2363.9	Standard non polar	33892256
Phospholipase,1TMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)N(C2=CC=CC(C(F)(F)F)=C2)[Si](C)(C)C)C(C)=C1	2660.7	Standard polar	33892256
Phospholipase,1TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)N(C2=CC=CC(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C(C)=C1	2352.0	Semi standard non polar	33892256
Phospholipase,1TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)N(C2=CC=CC(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C(C)=C1	2584.6	Standard non polar	33892256
Phospholipase,1TBDMS,isomer #1	CC1=CC(C)=C(S(=O)(=O)N(C2=CC=CC(C(F)(F)F)=C2)[Si](C)(C)C(C)(C)C)C(C)=C1	2709.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 10V, Positive-QTOF	splash10-0006-0209000000-82d07ec51ccf48c3a5ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 20V, Positive-QTOF	splash10-0006-0619000000-8ffc72cd8a8358b3e106	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 40V, Positive-QTOF	splash10-07p0-2900000000-bc231a56c6cfd0ae925a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 10V, Negative-QTOF	splash10-0006-0009000000-6ee3e797cf06474b69cb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 20V, Negative-QTOF	splash10-0006-0209000000-7a7969d5011b890d2331	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 40V, Negative-QTOF	splash10-0i7i-0921000000-b9f4b191f772abfec1ba	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 10V, Positive-QTOF	splash10-0006-0109000000-31469e4688723599e398	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 20V, Positive-QTOF	splash10-00xr-1982000000-663f36c4a83859044897	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 40V, Positive-QTOF	splash10-0a4i-9800000000-a9be7e220832123b9d78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 10V, Negative-QTOF	splash10-0006-0009000000-31df6be16f35c0ba442e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 20V, Negative-QTOF	splash10-014i-0903000000-c3fa9af1aae892e6ce72	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phospholipase 40V, Negative-QTOF	splash10-02t9-0900000000-d79df86a6386ec42b12c	2021-10-21	Wishart Lab	View Spectrum

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

FDB007135

KNApSAcK ID

Not Available

Chemspider ID

665778

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 Phospholipase (HMDB0302979)

MOL for HMDB0302979 (Phospholipase)

3D MOL for HMDB0302979 (Phospholipase)

3D SDF for HMDB0302979 (Phospholipase)

3D-SDF for HMDB0302979 (Phospholipase)

PDB for HMDB0302979 (Phospholipase)

3D PDB for HMDB0302979 (Phospholipase)

SMILES for HMDB0302979 (Phospholipase)

INCHI for HMDB0302979 (Phospholipase)

Structure for HMDB0302979 (Phospholipase)

3D Structure for HMDB0302979 (Phospholipase)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra