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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:54:28 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240281

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fentin

Description

Fentin, also known as [sn(OH)PH3] or du-ter, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Fentin is considered to be a practically insoluble (in water) and relatively neutral molecule. Fentin participates in a number of enzymatic reactions. In particular, fentin can be biosynthesized from triphenylstannane. Fentin can also be converted into fentin acetate. Fentin is a potentially toxic compound.

Structure

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

HMDB0240281
     RDKit          3D
Fentin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.1585   -0.6839   -2.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.2565   -1.0230 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    1.6913   -1.1205   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -1.7898   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -2.3464   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -2.2472    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.5783    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -1.0306    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.8309   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.7109   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    4.0940   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    4.5986   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.7289    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    2.3511    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.9621   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.2491   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.6148    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -1.7699    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.5193    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.1182    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.6616   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.8737   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.8733   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -2.6869    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -1.4905    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.5054    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    2.3277   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    4.7476   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    5.6691   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    4.1500    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.7260    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.6453   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -0.0390    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -2.0619    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -3.4306    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -2.6706    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8  3  1  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END


  Mrv1652306061823112D          

 20 22  0  0  0  0            999 V2000
    0.9319   -2.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -2.1415    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.0000    0.0000 C   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  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240281

> <DATABASE_NAME>
hmdb

> <SMILES>
O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1

> <INCHI_KEY>
BFWMWWXRWVJXSE-UHFFFAOYSA-M

> <FORMULA>
C18H16OSn

> <MOLECULAR_WEIGHT>
367.03

> <EXACT_MASS>
368.022311705

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.015882215041664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylstannanol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
2.6103999999999994

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492558217746348

> <JCHEM_PKA_STRONGEST_BASIC>
-5.645155035557747

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.98750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenyltin hydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240281
     RDKit          3D
Fentin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.1585   -0.6839   -2.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.2565   -1.0230 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    1.6913   -1.1205   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -1.7898   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -2.3464   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -2.2472    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.5783    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -1.0306    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.8309   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.7109   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    4.0940   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    4.5986   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.7289    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    2.3511    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.9621   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.2491   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.6148    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -1.7699    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.5193    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.1182    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.6616   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.8737   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.8733   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -2.6869    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -1.4905    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.5054    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    2.3277   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    4.7476   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    5.6691   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    4.1500    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.7260    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.6453   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -0.0390    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -2.0619    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -3.4306    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -2.6706    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8  3  1  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  O   UNK     0       1.739  -4.756   0.000  0.00  0.00           O+0
HETATM    2 Sn   UNK     0       3.072  -3.997   0.000  0.00  0.00          Sn+0
HETATM    3  C   UNK     0       4.404  -3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.854  -5.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.314  -2.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.404  -1.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.386  -5.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.774  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.737  -3.997   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.072  -6.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.072  -1.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.737  -0.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.144  -6.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -1.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.069  -3.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.854  -7.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.314   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.069  -1.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.386  -7.979   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.774   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2    6    9                                                  
CONECT    4    2    7   10                                                  
CONECT    5    2    8   11                                                  
CONECT    6    3   12                                                       
CONECT    7    4   13                                                       
CONECT    8    5   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   18                                                       
CONECT   16   10   19                                                       
CONECT   17   11   20                                                       
CONECT   18   12   15                                                       
CONECT   19   13   16                                                       
CONECT   20   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0240281
HETATM    1  O1  UNL     1      -0.158  -0.684  -2.964  1.00  0.00           O  
HETATM    2 SN1  UNL     1      -0.073  -0.257  -1.023  1.00  0.00          SN  
HETATM    3  C1  UNL     1       1.691  -1.120  -0.224  1.00  0.00           C  
HETATM    4  C2  UNL     1       2.613  -1.790  -1.003  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.764  -2.346  -0.445  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.020  -2.247   0.904  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.098  -1.578   1.681  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.964  -1.031   1.124  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.049   1.831  -0.727  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.667   2.711  -1.500  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.581   4.094  -1.298  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.222   4.599  -0.322  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.950   3.729   0.465  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.860   2.351   0.259  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.789  -0.962  -0.037  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.958  -0.249  -0.165  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.139  -0.615   0.433  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.117  -1.770   1.200  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.971  -2.519   1.359  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.792  -2.118   0.737  1.00  0.00           C  
HETATM   21  H1  UNL     1      -0.346  -1.662  -3.020  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.425  -1.874  -2.053  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.491  -2.873  -1.053  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.919  -2.687   1.316  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.281  -1.490   2.737  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.251  -0.505   1.769  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.301   2.328  -2.270  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.161   4.748  -1.929  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.318   5.669  -0.132  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.587   4.150   1.240  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.455   1.726   0.909  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.954   0.645  -0.765  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.048  -0.039   0.320  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.057  -2.062   1.676  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.979  -3.431   1.971  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.867  -2.671   0.831  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    9   15
CONECT    3    4    4    8
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8   26
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   36
END

HMDB0240281
     RDKit          3D
Fentin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.1585   -0.6839   -2.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.2565   -1.0230 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    1.6913   -1.1205   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -1.7898   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -2.3464   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -2.2472    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.5783    1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -1.0306    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.8309   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.7109   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    4.0940   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    4.5986   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.7289    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    2.3511    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.9621   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.2491   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.6148    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -1.7699    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.5193    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.1182    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.6616   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.8737   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.8733   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -2.6869    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -1.4905    2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.5054    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    2.3277   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    4.7476   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175    5.6691   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    4.1500    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    1.7260    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.6453   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482   -0.0390    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -2.0619    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -3.4306    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -2.6706    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8  3  1  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[sn(OH)PH3]	ChEBI
Hydroxytriphenylstannane	ChEBI
Hydroxytriphenyltin	ChEBI
sn(OH)PH3	ChEBI
Triphenylstannylium hydroxide	ChEBI
Triphenyltin hydroxide	ChEBI
Ashlade flotin	HMDB
Brestan H 47.5 WP fungicide	HMDB
Brestan R	HMDB
Dowco 186	HMDB
Du-ter	HMDB
Du-ter fungicide	HMDB
Du-ter fungicide wettable powder	HMDB
Du-ter PB-47 fungicide	HMDB
Du-ter W-50	HMDB
Du-tur flowable-30	HMDB
Duter	HMDB
Duter extra	HMDB
Erithane	HMDB
Farmatin	HMDB
Fenolovo	HMDB
Fentin hydroxide	HMDB
Fentin hydroxide, bsi	HMDB
Fentine	HMDB
Fintin hydroxid	HMDB
Fintin hydroxyde	HMDB
Fintin idrossido	HMDB
Fintine hydroxide	HMDB
Fintine hydroxyde	HMDB
Flo tin 4l	HMDB
Flo-tin 4l	HMDB
Haitin	HMDB
Haitin WP 20 (fentin hydroxide 20%)	HMDB
Haitin WP 60 (fentin hydroxide 60%)	HMDB
Hydroxyde de triphenyl-etain	HMDB
Hydroxytriphenyl-stannane	HMDB
Hydroxytriphenyl-tin	HMDB
Ida, imc flo-tin 4l	HMDB
Idrossido di stagno trifenile	HMDB
K 19	HMDB
Kelthone	HMDB
Phenostat-a H	HMDB
Phenostat-H	HMDB
Quadrangle super-tin 4l	HMDB
Sunitron H	HMDB
Super tin	HMDB
Super tin 4 L	HMDB
Super tin 4l	HMDB
Super tin 4l gardian flowable fungicide	HMDB
Suzu H	HMDB
Suzu-H	HMDB
Tenhide	HMDB
TPTH	HMDB
TPTH Technical	HMDB
Tptoh	HMDB
Trifenyl-tinhydroxyde	HMDB
Trifenylstanniumhydroxid	HMDB
Triphenyl tin hydroxide	HMDB
Triphenyl-stannol	HMDB
Triphenyl-zinnhydroxid	HMDB
Triphenylhydroxytin	HMDB
Triphenylstannanol	HMDB
Triphenylstannium hydroxide	HMDB
Triphenyltin oxide	HMDB
Triphenyltin(IV) hydroxide	HMDB
Triphenytin hydroxide	HMDB
Triple tin	HMDB
Triple tin 4l	HMDB
Vancide KS	HMDB
Vito spot fungicide	HMDB
Wesley technical triphenyltin hydroxide	HMDB
Fentin	ChEBI

Chemical Formula

C₁₈H₁₆OSn

Average Molecular Weight

367.03

Monoisotopic Molecular Weight

368.022311705

IUPAC Name

triphenylstannanol

Traditional Name

triphenyltin hydroxide

CAS Registry Number

Not Available

SMILES

O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1

InChI Key

BFWMWWXRWVJXSE-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Metal aryl
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organotin compound
Organometallic compound
Organic post-transition metal moeity
Organic hydroxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organotin compound (CHEBI:30473 )
hydroxides (CHEBI:30473 )
Organotin fungicides (C18729 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Peripheral nervous system disorder

Sympathetic nervous system disorder

Visual system disorder

Eye irritation (HMDB: HMDB0031790)

Disposition

Biological location

Cell membrane (HMDB: HMDB0031790)

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0031790)
Inhalation (HMDB: HMDB0031790)

Enteral

Ingestion (HMDB: HMDB0031790)

Source

Endogenous

Endogenous (HMDB: HMDB0031790)

Exogenous

Food

Food (HMDB: HMDB0031790)

Process

Not Available

Role

Environmental role

Air pollutant (HMDB: HMDB0031790)

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	4.38	ALOGPS
logP	2.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.99 m³·mol⁻¹	ChemAxon
Polarizability	31.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	172.1	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	174.4	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fentin	O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	3402.2	Standard polar	33892256
Fentin	O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	2577.4	Standard non polar	33892256
Fentin	O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	2339.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytriphenylstannane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxytriphenylstannane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 10V, Positive-QTOF	splash10-014i-0009000000-7fa0a9467d49d144fa14	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 20V, Positive-QTOF	splash10-0uxr-0009000000-1f78b93cadd0c98f6268	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 40V, Positive-QTOF	splash10-014i-1009000000-3658fdd5fe8cfa6ec9cd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 10V, Negative-QTOF	splash10-014r-0069000000-90cc43378bc5459d0045	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 20V, Negative-QTOF	splash10-014i-1019000000-5d0b1af43801092a037e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 40V, Negative-QTOF	splash10-004r-9071000000-92e63d906e762b7dc504	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 10V, Negative-QTOF	splash10-014i-0039000000-5d971bdeef88a4cca219	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 20V, Negative-QTOF	splash10-00kr-4096000000-a279a59223a002288037	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 40V, Negative-QTOF	splash10-000i-0090000000-588b8668f8bb9fbb1e95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 10V, Positive-QTOF	splash10-014i-0009000000-e8723923000f9b2661d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 20V, Positive-QTOF	splash10-0296-0095000000-5569eb1eb70796ba905e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fentin 40V, Positive-QTOF	splash10-004i-9000000000-7bd83f0bf390952fb503	2021-09-24	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

FDB008463

KNApSAcK ID

Not Available

Chemspider ID

8082871

KEGG Compound ID

C18729

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fentin acetate

METLIN ID

Not Available

PubChem Compound

9907219

PDB ID

Not Available

ChEBI ID

30473

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1430861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Fentin (HMDB0240281)

MOL for HMDB0240281 (Fentin)

3D MOL for HMDB0240281 (Fentin)

3D SDF for HMDB0240281 (Fentin)

3D-SDF for HMDB0240281 (Fentin)

PDB for HMDB0240281 (Fentin)

3D PDB for HMDB0240281 (Fentin)

SMILES for HMDB0240281 (Fentin)

INCHI for HMDB0240281 (Fentin)

Structure for HMDB0240281 (Fentin)

3D Structure for HMDB0240281 (Fentin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra