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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:28 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031789

Secondary Accession Numbers

HMDB31789

Metabolite Identification

Common Name

(Acetyloxy)triphenylstannane

Description

(Acetyloxy)triphenylstannane, also known as tinestan or acetoxytriphenyltin, 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. Based on a literature review a small amount of articles have been published on (Acetyloxy)triphenylstannane.

Structure

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

HMDB0031789
     RDKit          3D
(Acetyloxy)triphenylstannane
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.0767   -2.5142    3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.5253    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.5536    3.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.6354    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -0.2850    0.1002 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -0.1423    1.6423    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.2488    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.5177    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    4.2144    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    3.6322    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    2.3650    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.9309   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -2.2389   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -2.6835   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.8189   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.5103   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.0855   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.3133   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.8517   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.8366   -3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.3646   -3.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -1.5300   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.5044   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -2.0185    4.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -3.2295    3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.0716    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.6781    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    3.9650    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    5.2149    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    4.1902    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    1.9114    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -2.9151    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -3.7174   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -2.1896   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.1362   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.9454   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    1.8044   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.7424   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.3674   -4.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.4609   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -2.4327   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  6  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

  Mrv1652306061823062D          

 23 25  0  0  0  0            999 V2000
    1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031789

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1

> <INCHI_KEY>
WDQNIWFZKXZFAY-UHFFFAOYSA-M

> <FORMULA>
C20H18O2Sn

> <MOLECULAR_WEIGHT>
409.07

> <EXACT_MASS>
410.032876391

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11775666036042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylstannyl acetate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
3.0899

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.658080094161361

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.13900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batasan

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031789
     RDKit          3D
(Acetyloxy)triphenylstannane
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.0767   -2.5142    3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.5253    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.5536    3.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.6354    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -0.2850    0.1002 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -0.1423    1.6423    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.2488    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.5177    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    4.2144    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    3.6322    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    2.3650    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.9309   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -2.2389   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -2.6835   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.8189   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.5103   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.0855   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.3133   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.8517   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.8366   -3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.3646   -3.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -1.5300   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.5044   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -2.0185    4.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -3.2295    3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.0716    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.6781    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    3.9650    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    5.2149    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    4.1902    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    1.9114    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -2.9151    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -3.7174   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -2.1896   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.1362   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.9454   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    1.8044   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.7424   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.3674   -4.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.4609   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -2.4327   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  6  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  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  C   UNK     0       3.080   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.574   2.760   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   2.310   0.000  0.00  0.00           O+0
HETATM    5 Sn   UNK     0       4.414   0.770   0.000  0.00  0.00          Sn+0
HETATM    6  C   UNK     0       4.414  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12   18                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0031789
HETATM    1  C1  UNL     1      -1.077  -2.514   3.791  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.572  -1.525   2.797  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.156  -0.554   3.118  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.890  -1.635   1.436  1.00  0.00           O  
HETATM    5 SN1  UNL     1      -0.196  -0.285   0.100  1.00  0.00          SN  
HETATM    6  C3  UNL     1      -0.142   1.642   0.958  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.995   2.249   1.440  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.976   3.518   1.995  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.195   4.214   2.079  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.348   3.632   1.604  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.313   2.365   1.054  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.749  -0.931  -0.455  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.172  -2.239  -0.243  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.423  -2.683  -0.591  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.304  -1.819  -1.172  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.929  -0.510  -1.402  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.667  -0.086  -1.044  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.500  -0.313  -1.572  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.912   0.852  -2.185  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.770   0.837  -3.285  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.222  -0.365  -3.779  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.821  -1.530  -3.181  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.968  -1.504  -2.087  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.700  -2.019   4.575  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.728  -3.229   3.271  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.273  -3.072   4.289  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.922   1.678   1.365  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.908   3.965   2.369  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.200   5.215   2.518  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.263   4.190   1.676  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.219   1.911   0.682  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.464  -2.915   0.219  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.717  -3.717  -0.408  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.297  -2.190  -1.444  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.645   0.136  -1.859  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.372   0.945  -1.226  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.568   1.804  -1.812  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.101   1.742  -3.776  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.894  -0.367  -4.641  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.169  -2.461  -3.560  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.652  -2.433  -1.614  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   18
CONECT    6    7    7   11
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   31
CONECT   12   13   13   17
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   36
CONECT   18   19   19   23
CONECT   19   20   37
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   41
END

HMDB0031789
     RDKit          3D
(Acetyloxy)triphenylstannane
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.0767   -2.5142    3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.5253    2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.5536    3.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.6354    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -0.2850    0.1002 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -0.1423    1.6423    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.2488    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.5177    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    4.2144    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    3.6322    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    2.3650    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.9309   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -2.2389   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -2.6835   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.8189   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.5103   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.0855   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.3133   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.8517   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.8366   -3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.3646   -3.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -1.5300   -3.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.5044   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -2.0185    4.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -3.2295    3.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -3.0716    4.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    1.6781    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    3.9650    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    5.2149    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    4.1902    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    1.9114    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -2.9151    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -3.7174   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -2.1896   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.1362   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.9454   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    1.8044   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.7424   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.3674   -4.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -2.4609   -3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -2.4327   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  6  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetatotriphenylstannane	ChEBI
Acetic acid, triphenylstannyl ester	ChEBI
Acetoxy-triphenyl-stannan	ChEBI
Acetoxytriphenylstannane	ChEBI
Acetoxytriphenyltin	ChEBI
Fentin azetat	ChEBI
Phentin acetate	ChEBI
Phentinoacetate	ChEBI
Tin triphenyl acetate	ChEBI
Triphenyl-zinnacetat	ChEBI
Triphenylaceto stannane	ChEBI
Triphenylstannium acetate	ChEBI
Triphenylstannyl acetate	ChEBI
Triphenyltin acetate	ChEBI
Triphenyltin(IV) acetate	ChEBI
Acetate, triphenylstannyl ester	Generator
Phentin acetic acid	Generator
Phentinoacetic acid	Generator
Tin triphenyl acetic acid	Generator
Triphenylstannium acetic acid	Generator
Triphenylstannyl acetic acid	Generator
Triphenyltin acetic acid	Generator
Triphenyltin(IV) acetic acid	Generator
(Acetyloxy)(triphenyl)stannane	HMDB
(Acetyloxy)triphenyl-stannane	HMDB
Acetate de triphenyl-etain	HMDB
Acetato di stagno trifenile	HMDB
Acetoxy-triphenylstannane	HMDB
Acetoxytriphenyl-stannane	HMDB
Acetoxytriphenyl-tin	HMDB
Batasan	HMDB
Benzaldehyde, m-nitro-, 3-thio-4-O-tolylsemicarbazone	HMDB
Brestan	HMDB
Brestan 60	HMDB
Fenolovo acetate	HMDB
Fentin acetaat	HMDB
Fentin acetat	HMDB
Fentin acetate	HMDB
Fentinacetat	HMDB
Fentine acetate	HMDB
Fintin acetato	HMDB
Liromatin	HMDB
Lirostanol	HMDB
m-Nitrobenzaldehyde 3-thio-4-O-tolylsemicarbazone	HMDB
Phenostat a	HMDB
SUZU	HMDB
Tinestan	HMDB
Tinestan 60 WP	HMDB
Tinestan WP 20	HMDB
Tinestan WP 60	HMDB
TPTA	HMDB
TPZA	HMDB
Trifenil stagno acetato	HMDB
Trifenyl-tinacetaat	HMDB
Fentin acetic acid	HMDB
(Acetyloxy)triphenylstannane	ChEBI

Chemical Formula

C₂₀H₁₈O₂Sn

Average Molecular Weight

409.07

Monoisotopic Molecular Weight

410.032876391

IUPAC Name

triphenylstannyl acetate

Traditional Name

batasan

CAS Registry Number

900-95-8

SMILES

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

InChI Identifier

InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1

InChI Key

WDQNIWFZKXZFAY-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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organotin compound
Organooxygen compound
Organometallic compound
Organic post-transition metal moeity
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

acetate ester (CHEBI:81918 )
organotin compound (CHEBI:81918 )
Organotin fungicides (C18728 )

Ontology

Physiological effect

Health effect

Observation

Eye irritation (HMDB: HMDB0031789)

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0031789)
Inhalation (HMDB: HMDB0031789)

Enteral

Ingestion (HMDB: HMDB0031789)

Source

Endogenous

Endogenous (HMDB: HMDB0031789)

Exogenous

Food

Food (HMDB: HMDB0031789)

Exogenous (HMDB: HMDB0031789)

Process

Not Available

Role

Environmental role

Air pollutant (HMDB: HMDB0031789)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 - 123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.009 mg/mL at 20 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	5.38	ALOGPS
logP	3.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.14 m³·mol⁻¹	ChemAxon
Polarizability	35.12 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]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.9	32859911
AllCCS	[M+NH4]+	184.1	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	153.9	32859911
AllCCS	[M+HCOO]-	153.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Acetyloxy)triphenylstannane	CC(=O)O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	3225.0	Standard polar	33892256
(Acetyloxy)triphenylstannane	CC(=O)O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	2625.9	Standard non polar	33892256
(Acetyloxy)triphenylstannane	CC(=O)O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1	2440.5	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 - (Acetyloxy)triphenylstannane 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 - (Acetyloxy)triphenylstannane 10V, Positive-QTOF	splash10-03di-0003900000-926cf02c5cc32258bf3d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 20V, Positive-QTOF	splash10-0gb9-4009100000-020c95334f6d570711ff	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 40V, Positive-QTOF	splash10-00kf-9008100000-2ae2e82cf98bbe4f9043	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 10V, Negative-QTOF	splash10-0a4i-0001900000-5fd368f6ed7aed21dc96	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 20V, Negative-QTOF	splash10-0a4i-1002900000-6960ebca8bd95453e5a4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 40V, Negative-QTOF	splash10-0006-3019100000-83ac1bcaf12bec3e92cf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 10V, Positive-QTOF	splash10-03di-0001900000-c98c3889241320d3a31d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 20V, Positive-QTOF	splash10-0il3-0039600000-f2aeb1fce636c37fa35a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 40V, Positive-QTOF	splash10-0f96-4079000000-2c5682a3408d5fe37d23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 10V, Negative-QTOF	splash10-0a4i-0000900000-0d88066433ee70b14ea6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 20V, Negative-QTOF	splash10-0a4i-0001900000-1d1f07b6dae2608d4c2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Acetyloxy)triphenylstannane 40V, Negative-QTOF	splash10-000i-0090000000-f51bb6a670d13747dfe6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008462

KNApSAcK ID

Not Available

Chemspider ID

8085060

KEGG Compound ID

C18728

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fentin_acetate

METLIN ID

Not Available

PubChem Compound

16682804

PDB ID

Not Available

ChEBI ID

81918

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Acetyloxy)triphenylstannane (HMDB0031789)

MOL for HMDB0031789 ((Acetyloxy)triphenylstannane)

3D MOL for HMDB0031789 ((Acetyloxy)triphenylstannane)

3D SDF for HMDB0031789 ((Acetyloxy)triphenylstannane)

3D-SDF for HMDB0031789 ((Acetyloxy)triphenylstannane)

PDB for HMDB0031789 ((Acetyloxy)triphenylstannane)

3D PDB for HMDB0031789 ((Acetyloxy)triphenylstannane)

SMILES for HMDB0031789 ((Acetyloxy)triphenylstannane)

INCHI for HMDB0031789 ((Acetyloxy)triphenylstannane)

Structure for HMDB0031789 ((Acetyloxy)triphenylstannane)

3D Structure for HMDB0031789 ((Acetyloxy)triphenylstannane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra