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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

HMDB0031788

Secondary Accession Numbers

HMDB31788

Metabolite Identification

Common Name

Hexakis(2-methyl-2-phenylpropyl)distannoxane

Description

Hexakis(2-methyl-2-phenylpropyl)distannoxane, also known as bis[tris(2-methyl-2-phenylpropyl)tin]oxide or hexakis(beta,beta-dimethylphenethyl)distannoxane, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Hexakis(2-methyl-2-phenylpropyl)distannoxane.

Structure

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


  Mrv1652306061823232D          

 63 68  0  0  0  0            999 V2000
    3.6980   -3.6980    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -3.6980    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -3.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407   -4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -5.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -5.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657   -4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -5.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -5.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -6.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -6.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   -5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -6.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -6.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984   -5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2984   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060   -4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  2  0  0  0  0
 16 40  1  0  0  0  0
 17 35  2  0  0  0  0
 17 41  1  0  0  0  0
 18 36  2  0  0  0  0
 18 42  1  0  0  0  0
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 19 43  1  0  0  0  0
 20 38  2  0  0  0  0
 20 44  1  0  0  0  0
 21 39  2  0  0  0  0
 21 45  1  0  0  0  0
 34 46  1  0  0  0  0
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 36 48  1  0  0  0  0
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 49 61  2  0  0  0  0
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 51 63  2  0  0  0  0
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 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 57 63  1  0  0  0  0
M  END

HMDB0031788
     RDKit          3D
Hexakis(2-methyl-2-phenylpropyl)distannoxane
141146  0  0  0  0  0  0  0  0999 V2000
   -4.1623    3.1345    2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    2.5679    2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    3.6125    3.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.5029    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.7902    0.0270 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -1.0887    2.1385   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.0977   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    3.1010   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.6768   -2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    2.4076   -4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    3.6800   -4.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    4.0881   -5.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    3.1932   -6.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    1.9239   -6.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.5317   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.9534    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    3.8834   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    3.2613   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    4.3993    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    5.1119   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    5.4344   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    6.6382   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    7.5470   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    7.2564   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    6.0605   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0482    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.2537    0.5957 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    1.9963   -0.8875   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -1.7304   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -2.9155   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.0675   -3.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.8240   -2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.2086   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.0531   -3.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.8366   -3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -0.2237   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   -1.0411   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.1129    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -3.8200   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -4.3751   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -2.8246   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -4.8625    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -4.4420    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -5.3361    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142   -6.6886    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -7.1224    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -6.2042    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1458   -2.5624    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -3.0187    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -4.3852    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -5.2856    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -4.8032    3.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.4492    3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    1.2807    3.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    0.7863    3.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.4104    4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1495    4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.6954    3.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    0.4914    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    2.7294    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    4.2402    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    2.9322    3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    3.2944    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    4.4333    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    4.1090    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    1.7737    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    3.4536    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.2971   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    3.1542   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    3.5130   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    2.6877   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    3.9698   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.3086   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.5485   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.0219   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    4.4575   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    5.0905   -6.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    3.4854   -7.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.2118   -7.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.5306   -4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    3.5349    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    2.2467    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    2.3317   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    3.9568   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    3.1194   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    4.6130   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    5.3154    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    3.6515    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    4.7180    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    6.8391   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    8.4782   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    7.9589   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63141  1  0
M  END


  Mrv1652306061823232D          

 63 68  0  0  0  0            999 V2000
    3.6980   -3.6980    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -3.6980    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -3.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  1  6  1  0  0  0  0
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 56 62  1  0  0  0  0
 57 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031788

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;

> <INCHI_KEY>
HOXINJBQVZWYGZ-UHFFFAOYSA-N

> <FORMULA>
C60H78OSn2

> <MOLECULAR_WEIGHT>
1052.68

> <EXACT_MASS>
1054.40966026

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.83309261827108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(2-methyl-2-phenylpropyl)({[tris(2-methyl-2-phenylpropyl)stannyl]oxy})stannane

> <ALOGPS_LOGP>
10.63

> <JCHEM_LOGP>
18.436200000000007

> <ALOGPS_LOGS>
-8.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0357736331761065

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
265.28779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vendex

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031788
     RDKit          3D
Hexakis(2-methyl-2-phenylpropyl)distannoxane
141146  0  0  0  0  0  0  0  0999 V2000
   -4.1623    3.1345    2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    2.5679    2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    3.6125    3.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.5029    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.7902    0.0270 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -1.0887    2.1385   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.0977   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    3.1010   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
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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 Sn   UNK     0       6.903  -6.903   0.000  0.00  0.00          Sn+0
HETATM    2 Sn   UNK     0      11.215  -6.903   0.000  0.00  0.00          Sn+0
HETATM    3  O   UNK     0       9.204  -6.903   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.903  -5.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.903  -8.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.363  -6.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.215  -8.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.755  -6.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.215  -5.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.244  -4.602   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.580  -9.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.602  -5.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.538  -4.602   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.516  -8.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.874  -9.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.244  -3.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.062  -5.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.580 -10.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.874 -10.744   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.056  -8.226   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.538  -3.062   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.313  -5.435   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.258  -8.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.566  -3.823   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.240  -9.965   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.584  -4.076   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.834  -4.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.950  -8.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.860  -5.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.878  -3.823   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.755  -9.566   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.132  -9.711   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.552  -9.965   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.548  -2.301   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.301  -4.258   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.258 -11.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.570 -11.505   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.817  -9.548   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.860  -2.301   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.903  -2.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.301  -6.903   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.903 -11.505   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.215 -11.505   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.817  -6.903   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.215  -2.283   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.548  -0.761   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.761  -4.258   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.258 -13.045   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.570 -13.045   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.357  -9.548   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.860  -0.761   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.903  -0.743   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.761  -6.903   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.903 -13.045   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.215 -13.045   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.357  -6.903   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.215  -0.743   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.226   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000  -5.580   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.598 -13.806   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.892 -13.806   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.118  -8.207   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.519   0.000   0.000  0.00  0.00           C+0
CONECT    1    3    4    5    6                                             
CONECT    2    3    7    8    9                                             
CONECT    3    1    2                                                       
CONECT    4    1   10                                                       
CONECT    5    1   11                                                       
CONECT    6    1   12                                                       
CONECT    7    2   15                                                       
CONECT    8    2   14                                                       
CONECT    9    2   13                                                       
CONECT   10    4   16   22   24                                             
CONECT   11    5   18   23   25                                             
CONECT   12    6   17   26   27                                             
CONECT   13    9   21   29   30                                             
CONECT   14    8   20   31   32                                             
CONECT   15    7   19   28   33                                             
CONECT   16   10   34   40                                                  
CONECT   17   12   35   41                                                  
CONECT   18   11   36   42                                                  
CONECT   19   15   37   43                                                  
CONECT   20   14   38   44                                                  
CONECT   21   13   39   45                                                  
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   12                                                            
CONECT   28   15                                                            
CONECT   29   13                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16   46                                                       
CONECT   35   17   47                                                       
CONECT   36   18   48                                                       
CONECT   37   19   49                                                       
CONECT   38   20   50                                                       
CONECT   39   21   51                                                       
CONECT   40   16   52                                                       
CONECT   41   17   53                                                       
CONECT   42   18   54                                                       
CONECT   43   19   55                                                       
CONECT   44   20   56                                                       
CONECT   45   21   57                                                       
CONECT   46   34   58                                                       
CONECT   47   35   59                                                       
CONECT   48   36   60                                                       
CONECT   49   37   61                                                       
CONECT   50   38   62                                                       
CONECT   51   39   63                                                       
CONECT   52   40   58                                                       
CONECT   53   41   59                                                       
CONECT   54   42   60                                                       
CONECT   55   43   61                                                       
CONECT   56   44   62                                                       
CONECT   57   45   63                                                       
CONECT   58   46   52                                                       
CONECT   59   47   53                                                       
CONECT   60   48   54                                                       
CONECT   61   49   55                                                       
CONECT   62   50   56                                                       
CONECT   63   51   57                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

COMPND    HMDB0031788
HETATM    1  C1  UNL     1      -4.162   3.135   2.679  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.721   2.568   2.418  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.843   3.612   3.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.712   2.503   0.935  1.00  0.00           C  
HETATM    5 SN1  UNL     1      -0.872   1.790   0.027  1.00  0.00          SN  
HETATM    6  C5  UNL     1      -1.089   2.139  -2.088  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.466   2.098  -2.626  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.442   3.101  -2.081  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.984   0.677  -2.526  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.358   2.408  -4.074  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.953   3.680  -4.417  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.825   4.088  -5.741  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.115   3.193  -6.758  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.517   1.924  -6.407  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.640   1.532  -5.084  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.775   2.953   0.624  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.412   3.883  -0.325  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.979   3.261  -1.576  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.667   4.399   0.428  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.715   5.112  -0.708  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.583   5.434  -0.501  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.101   6.638  -0.931  1.00  0.00           C  
HETATM   23  C22 UNL     1      -0.309   7.547  -1.582  1.00  0.00           C  
HETATM   24  C23 UNL     1       1.008   7.256  -1.809  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.500   6.061  -1.377  1.00  0.00           C  
HETATM   26  O1  UNL     1      -0.920  -0.048   0.420  1.00  0.00           O  
HETATM   27 SN2  UNL     1       0.660  -1.254   0.596  1.00  0.00          SN  
HETATM   28  C25 UNL     1       1.996  -0.887  -0.879  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.647  -1.730  -1.863  1.00  0.00           C  
HETATM   30  C27 UNL     1       3.442  -2.915  -1.437  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.869  -2.067  -3.085  1.00  0.00           C  
HETATM   32  C29 UNL     1       3.779  -0.824  -2.469  1.00  0.00           C  
HETATM   33  C30 UNL     1       3.317   0.209  -3.232  1.00  0.00           C  
HETATM   34  C31 UNL     1       4.287   1.053  -3.785  1.00  0.00           C  
HETATM   35  C32 UNL     1       5.627   0.837  -3.561  1.00  0.00           C  
HETATM   36  C33 UNL     1       6.054  -0.224  -2.779  1.00  0.00           C  
HETATM   37  C34 UNL     1       5.079  -1.041  -2.245  1.00  0.00           C  
HETATM   38  C35 UNL     1      -0.302  -3.113   0.886  1.00  0.00           C  
HETATM   39  C36 UNL     1      -1.024  -3.820  -0.153  1.00  0.00           C  
HETATM   40  C37 UNL     1      -0.188  -4.375  -1.262  1.00  0.00           C  
HETATM   41  C38 UNL     1      -2.020  -2.825  -0.867  1.00  0.00           C  
HETATM   42  C39 UNL     1      -1.931  -4.863   0.353  1.00  0.00           C  
HETATM   43  C40 UNL     1      -3.090  -4.442   1.025  1.00  0.00           C  
HETATM   44  C41 UNL     1      -4.007  -5.336   1.509  1.00  0.00           C  
HETATM   45  C42 UNL     1      -3.814  -6.689   1.346  1.00  0.00           C  
HETATM   46  C43 UNL     1      -2.693  -7.122   0.696  1.00  0.00           C  
HETATM   47  C44 UNL     1      -1.770  -6.204   0.211  1.00  0.00           C  
HETATM   48  C45 UNL     1       1.417  -0.761   2.577  1.00  0.00           C  
HETATM   49  C46 UNL     1       2.806  -1.147   2.868  1.00  0.00           C  
HETATM   50  C47 UNL     1       2.998  -0.665   4.341  1.00  0.00           C  
HETATM   51  C48 UNL     1       3.815  -0.298   2.131  1.00  0.00           C  
HETATM   52  C49 UNL     1       3.146  -2.562   2.936  1.00  0.00           C  
HETATM   53  C50 UNL     1       4.342  -3.019   2.433  1.00  0.00           C  
HETATM   54  C51 UNL     1       4.637  -4.385   2.525  1.00  0.00           C  
HETATM   55  C52 UNL     1       3.758  -5.286   3.107  1.00  0.00           C  
HETATM   56  C53 UNL     1       2.551  -4.803   3.611  1.00  0.00           C  
HETATM   57  C54 UNL     1       2.289  -3.449   3.506  1.00  0.00           C  
HETATM   58  C55 UNL     1      -2.775   1.281   3.133  1.00  0.00           C  
HETATM   59  C56 UNL     1      -1.670   0.786   3.777  1.00  0.00           C  
HETATM   60  C57 UNL     1      -1.698  -0.410   4.479  1.00  0.00           C  
HETATM   61  C58 UNL     1      -2.855  -1.149   4.547  1.00  0.00           C  
HETATM   62  C59 UNL     1      -3.985  -0.695   3.919  1.00  0.00           C  
HETATM   63  C60 UNL     1      -3.931   0.491   3.231  1.00  0.00           C  
HETATM   64  H1  UNL     1      -4.881   2.729   1.967  1.00  0.00           H  
HETATM   65  H2  UNL     1      -4.085   4.240   2.488  1.00  0.00           H  
HETATM   66  H3  UNL     1      -4.393   2.932   3.728  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.882   3.294   3.415  1.00  0.00           H  
HETATM   68  H5  UNL     1      -1.695   4.433   2.302  1.00  0.00           H  
HETATM   69  H6  UNL     1      -2.363   4.109   3.916  1.00  0.00           H  
HETATM   70  H7  UNL     1      -3.535   1.774   0.672  1.00  0.00           H  
HETATM   71  H8  UNL     1      -3.056   3.454   0.517  1.00  0.00           H  
HETATM   72  H9  UNL     1      -0.535   1.297  -2.587  1.00  0.00           H  
HETATM   73  H10 UNL     1      -0.676   3.154  -2.365  1.00  0.00           H  
HETATM   74  H11 UNL     1      -4.111   3.513  -2.910  1.00  0.00           H  
HETATM   75  H12 UNL     1      -4.212   2.688  -1.393  1.00  0.00           H  
HETATM   76  H13 UNL     1      -2.888   3.970  -1.747  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.035   0.309  -1.480  1.00  0.00           H  
HETATM   78  H15 UNL     1      -3.928   0.549  -3.051  1.00  0.00           H  
HETATM   79  H16 UNL     1      -2.213   0.022  -3.028  1.00  0.00           H  
HETATM   80  H17 UNL     1      -1.711   4.458  -3.682  1.00  0.00           H  
HETATM   81  H18 UNL     1      -1.517   5.091  -6.025  1.00  0.00           H  
HETATM   82  H19 UNL     1      -2.033   3.485  -7.813  1.00  0.00           H  
HETATM   83  H20 UNL     1      -2.744   1.212  -7.200  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.955   0.531  -4.837  1.00  0.00           H  
HETATM   85  H22 UNL     1       0.513   3.535   1.526  1.00  0.00           H  
HETATM   86  H23 UNL     1       1.606   2.247   0.932  1.00  0.00           H  
HETATM   87  H24 UNL     1       1.516   2.332  -1.875  1.00  0.00           H  
HETATM   88  H25 UNL     1       1.807   3.957  -2.457  1.00  0.00           H  
HETATM   89  H26 UNL     1       3.074   3.119  -1.552  1.00  0.00           H  
HETATM   90  H27 UNL     1       3.487   4.613  -0.267  1.00  0.00           H  
HETATM   91  H28 UNL     1       2.403   5.315   0.994  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.020   3.651   1.156  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.181   4.718   0.010  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.150   6.839  -0.734  1.00  0.00           H  
HETATM   95  H32 UNL     1      -0.749   8.478  -1.906  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.656   7.959  -2.326  1.00  0.00           H  
HETATM   97  H34 UNL     1       2.565   5.868  -1.579  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.566  -0.015  -1.550  1.00  0.00           H  
HETATM   99  H36 UNL     1       2.833  -0.240  -0.419  1.00  0.00           H  
HETATM  100  H37 UNL     1       4.121  -3.196  -2.275  1.00  0.00           H  
HETATM  101  H38 UNL     1       2.743  -3.773  -1.388  1.00  0.00           H  
HETATM  102  H39 UNL     1       4.045  -2.789  -0.544  1.00  0.00           H  
HETATM  103  H40 UNL     1       0.805  -1.741  -3.028  1.00  0.00           H  
HETATM  104  H41 UNL     1       2.260  -1.535  -3.999  1.00  0.00           H  
HETATM  105  H42 UNL     1       1.964  -3.160  -3.362  1.00  0.00           H  
HETATM  106  H43 UNL     1       2.273   0.389  -3.416  1.00  0.00           H  
HETATM  107  H44 UNL     1       3.955   1.878  -4.404  1.00  0.00           H  
HETATM  108  H45 UNL     1       6.393   1.487  -3.989  1.00  0.00           H  
HETATM  109  H46 UNL     1       7.084  -0.416  -2.580  1.00  0.00           H  
HETATM  110  H47 UNL     1       5.418  -1.864  -1.626  1.00  0.00           H  
HETATM  111  H48 UNL     1       0.359  -3.864   1.425  1.00  0.00           H  
HETATM  112  H49 UNL     1      -1.055  -2.931   1.734  1.00  0.00           H  
HETATM  113  H50 UNL     1      -0.698  -5.287  -1.721  1.00  0.00           H  
HETATM  114  H51 UNL     1       0.032  -3.729  -2.086  1.00  0.00           H  
HETATM  115  H52 UNL     1       0.765  -4.751  -0.788  1.00  0.00           H  
HETATM  116  H53 UNL     1      -2.171  -1.931  -0.281  1.00  0.00           H  
HETATM  117  H54 UNL     1      -2.978  -3.322  -1.065  1.00  0.00           H  
HETATM  118  H55 UNL     1      -1.560  -2.557  -1.829  1.00  0.00           H  
HETATM  119  H56 UNL     1      -3.257  -3.405   1.155  1.00  0.00           H  
HETATM  120  H57 UNL     1      -4.918  -5.031   2.040  1.00  0.00           H  
HETATM  121  H58 UNL     1      -4.504  -7.437   1.702  1.00  0.00           H  
HETATM  122  H59 UNL     1      -2.542  -8.192   0.561  1.00  0.00           H  
HETATM  123  H60 UNL     1      -0.906  -6.630  -0.284  1.00  0.00           H  
HETATM  124  H61 UNL     1       1.297   0.324   2.790  1.00  0.00           H  
HETATM  125  H62 UNL     1       0.758  -1.277   3.284  1.00  0.00           H  
HETATM  126  H63 UNL     1       3.980  -1.054   4.643  1.00  0.00           H  
HETATM  127  H64 UNL     1       2.130  -1.060   4.942  1.00  0.00           H  
HETATM  128  H65 UNL     1       2.972   0.415   4.304  1.00  0.00           H  
HETATM  129  H66 UNL     1       4.270  -0.756   1.262  1.00  0.00           H  
HETATM  130  H67 UNL     1       4.690  -0.038   2.792  1.00  0.00           H  
HETATM  131  H68 UNL     1       3.355   0.657   1.858  1.00  0.00           H  
HETATM  132  H69 UNL     1       5.096  -2.406   1.969  1.00  0.00           H  
HETATM  133  H70 UNL     1       5.567  -4.741   2.134  1.00  0.00           H  
HETATM  134  H71 UNL     1       3.973  -6.331   3.177  1.00  0.00           H  
HETATM  135  H72 UNL     1       1.831  -5.467   4.083  1.00  0.00           H  
HETATM  136  H73 UNL     1       1.319  -3.140   3.923  1.00  0.00           H  
HETATM  137  H74 UNL     1      -0.751   1.328   3.739  1.00  0.00           H  
HETATM  138  H75 UNL     1      -0.788  -0.760   4.992  1.00  0.00           H  
HETATM  139  H76 UNL     1      -2.873  -2.097   5.107  1.00  0.00           H  
HETATM  140  H77 UNL     1      -4.886  -1.275   3.975  1.00  0.00           H  
HETATM  141  H78 UNL     1      -4.830   0.858   2.727  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   58
CONECT    3   67   68   69
CONECT    4    5   70   71
CONECT    5    6   16   26
CONECT    6    7   72   73
CONECT    7    8    9   10
CONECT    8   74   75   76
CONECT    9   77   78   79
CONECT   10   11   11   15
CONECT   11   12   80
CONECT   12   13   13   81
CONECT   13   14   82
CONECT   14   15   15   83
CONECT   15   84
CONECT   16   17   85   86
CONECT   17   18   19   20
CONECT   18   87   88   89
CONECT   19   90   91   92
CONECT   20   21   21   25
CONECT   21   22   93
CONECT   22   23   23   94
CONECT   23   24   95
CONECT   24   25   25   96
CONECT   25   97
CONECT   26   27
CONECT   27   28   38   48
CONECT   28   29   98   99
CONECT   29   30   31   32
CONECT   30  100  101  102
CONECT   31  103  104  105
CONECT   32   33   33   37
CONECT   33   34  106
CONECT   34   35   35  107
CONECT   35   36  108
CONECT   36   37   37  109
CONECT   37  110
CONECT   38   39  111  112
CONECT   39   40   41   42
CONECT   40  113  114  115
CONECT   41  116  117  118
CONECT   42   43   43   47
CONECT   43   44  119
CONECT   44   45   45  120
CONECT   45   46  121
CONECT   46   47   47  122
CONECT   47  123
CONECT   48   49  124  125
CONECT   49   50   51   52
CONECT   50  126  127  128
CONECT   51  129  130  131
CONECT   52   53   53   57
CONECT   53   54  132
CONECT   54   55   55  133
CONECT   55   56  134
CONECT   56   57   57  135
CONECT   57  136
CONECT   58   59   59   63
CONECT   59   60  137
CONECT   60   61   61  138
CONECT   61   62  139
CONECT   62   63   63  140
CONECT   63  141
END

HMDB0031788
     RDKit          3D
Hexakis(2-methyl-2-phenylpropyl)distannoxane
141146  0  0  0  0  0  0  0  0999 V2000
   -4.1623    3.1345    2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    2.5679    2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    3.6125    3.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.5029    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.7902    0.0270 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -1.0887    2.1385   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.0977   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    3.1010   -2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.6768   -2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    2.4076   -4.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    3.6800   -4.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    4.0881   -5.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    3.1932   -6.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    1.9239   -6.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.5317   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.9534    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    3.8834   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    3.2613   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    4.3993    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    5.1119   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    5.4344   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    6.6382   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    7.5470   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    7.2564   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    6.0605   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -0.0482    0.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.2537    0.5957 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    1.9963   -0.8875   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -1.7304   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -2.9155   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.0675   -3.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.8240   -2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.2086   -3.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.0531   -3.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    0.8366   -3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   -0.2237   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   -1.0411   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.1129    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -3.8200   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -4.3751   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -2.8246   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -4.8625    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -4.4420    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -5.3361    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142   -6.6886    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -7.1224    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -6.2042    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.7607    2.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -1.1471    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.6647    4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.2977    2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.5624    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -3.0187    2.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -4.3852    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -5.2856    3.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -4.8032    3.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.4492    3.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    1.2807    3.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    0.7863    3.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.4104    4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1495    4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.6954    3.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    0.4914    3.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    2.7294    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    4.2402    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    2.9322    3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    3.2944    3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    4.4333    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    4.1090    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    1.7737    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    3.4536    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    1.2971   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    3.1542   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    3.5130   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    2.6877   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    3.9698   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.3086   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.5485   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.0219   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    4.4575   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    5.0905   -6.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    3.4854   -7.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.2118   -7.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.5306   -4.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    3.5349    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    2.2467    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8074    3.9568   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743    3.1194   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    4.6130   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    5.3154    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1810    4.7180    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6559    7.9589   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    5.8683   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1206   -3.1958   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -3.7726   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -2.7885   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -1.7408   -3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -1.5354   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5418   -8.1922    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -6.6297   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(tris(2-methyl-2-phenylpropyl)tin)oxide	ChEBI
Bis[tris(2-methyl-2-phenylpropyl)tin]oxide	ChEBI
Di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide	ChEBI
Hexakis(beta,beta-dimethylphenethyl)distannoxane	ChEBI
SD 14114	ChEBI
Torque	ChEBI
Vendex	ChEBI
Hexakis(b,b-dimethylphenethyl)distannoxane	Generator
Hexakis(β,β-dimethylphenethyl)distannoxane	Generator
1,1,1,3,3,3-Hexakis(2-methyl-2-phenylpropyl)-distannoxane	HMDB
2-(Methyl-2-phenylpropyl)distannoxane	HMDB
Bendex	HMDB
Bis(trineophyltin) oxide	HMDB
Bis(tris(2-methyl-2-phenylpropyl)tin) oxide	HMDB
Bis(tris(beta,beta-dimethylphenethyl)tin)oxide	HMDB
Bis[tris(2-methyl-2-phenylpropyl)tin] oxide	HMDB
Bis[tris-(2-methyl-2-phenylpropyl)tin] oxide	HMDB
Fenbutatin oxide	HMDB
Fenbutatin oxide, bsi	HMDB
Fenbutatin-oxide	HMDB
Fenbutatin-oxyde	HMDB
Fenylbutatin oxide	HMDB
Fenylbutylstannium oxide	HMDB
Hexakis	HMDB
Hexakis (2-methyl-2-phenylpropyl)-distannoxane	HMDB
Hexakis(2-methyl-2-phenylpropyl)-distannoxane	HMDB
Hexakis(beta,beta-dimethylphenethyl)-distannoxane	HMDB
Hexaneophyldistannoxane	HMDB
Neostanox	HMDB
Osdaran	HMDB

Chemical Formula

C₆₀H₇₈OSn₂

Average Molecular Weight

1052.68

Monoisotopic Molecular Weight

1054.40966026

IUPAC Name

tris(2-methyl-2-phenylpropyl)({[tris(2-methyl-2-phenylpropyl)stannyl]oxy})stannane

Traditional Name

vendex

CAS Registry Number

13356-08-6

SMILES

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

InChI Identifier

InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;

InChI Key

HOXINJBQVZWYGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Trialkyltin
Organic metal salt
Organic oxygen compound
Hydrocarbon derivative
Organic tin salt
Organic salt
Organotin compound
Organometallic compound
Organic post-transition metal moeity
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organotin acaricide (CHEBI:39294 )

Ontology

Physiological effect

Health effect

Observation

Eye irritation (HMDB: HMDB0031788)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031788)
Cell membrane (HMDB: HMDB0031788)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0031788)
Inhalation (HMDB: HMDB0031788)

Enteral

Ingestion (HMDB: HMDB0031788)

Source

Endogenous

Endogenous (HMDB: HMDB0031788)

Exogenous

Food

Food (HMDB: HMDB0031788)

Exogenous (HMDB: HMDB0031788)

Process

Not Available

Role

Environmental role

Air pollutant (HMDB: HMDB0031788)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.3e-05 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	4.0e-06 g/L	ALOGPS
logP	10.63	ALOGPS
logP	18.44	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	265.29 m³·mol⁻¹	ChemAxon
Polarizability	101.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	288.9	32859911
AllCCS	[M+H-H2O]+	289.2	32859911
AllCCS	[M+NH4]+	288.6	32859911
AllCCS	[M+Na]+	288.5	32859911
AllCCS	[M-H]-	315.6	32859911
AllCCS	[M+Na-2H]-	321.6	32859911
AllCCS	[M+HCOO]-	328.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	69.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	7411.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	979.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	523.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	337.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1865.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	2124.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	163.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3484.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1777.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3016.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	871.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	929.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	194.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	347.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.3 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Positive-QTOF	splash10-0a4i-9000000000-ef8213852ff51ef00509	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Positive-QTOF	splash10-001i-0900040000-5ccf94f609446d31a5e4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Positive-QTOF	splash10-004i-9000000002-7b731e129afb37bff489	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Negative-QTOF	splash10-0uxr-9000140004-6d3ec0d4f3deed4e338a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Negative-QTOF	splash10-0uxr-9200030004-3b88cdc69425f94aa87b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Negative-QTOF	splash10-00o0-8901010203-9cdc9953c6c2e0ceee57	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Positive-QTOF	splash10-056r-6100000009-cc964504701061787362	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Positive-QTOF	splash10-05nr-4900010102-4c0b88513a50531fbac7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Positive-QTOF	splash10-05p9-4900000001-2871f63611403251baa4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Negative-QTOF	splash10-0udi-9000000000-4eb1a6bd8e75e989429a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Negative-QTOF	splash10-0uxr-8900000001-4bd12e0f0fb7d9e77c77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Negative-QTOF	splash10-000i-2100000900-2ceef8f562f1028bacd5	2021-09-25	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

FDB008461

KNApSAcK ID

Not Available

Chemspider ID

10468814

KEGG Compound ID

C15435

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16683004

PDB ID

Not Available

ChEBI ID

39294

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

Blindeman L, Van Labeke MC: Control of the two-spotted spider mite (Tetranychus urticae Koch) in glasshouse roses. Commun Agric Appl Biol Sci. 2003;68(4 Pt A):249-54. [PubMed:15149115 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hexakis(2-methyl-2-phenylpropyl)distannoxane (HMDB0031788)

MOL for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

3D MOL for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

3D SDF for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

3D-SDF for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

PDB for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

3D PDB for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

SMILES for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

INCHI for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

Structure for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

3D Structure for HMDB0031788 (Hexakis(2-methyl-2-phenylpropyl)distannoxane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra