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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:28 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031788
Secondary Accession Numbers
  • HMDB31788
Metabolite Identification
Common NameHexakis(2-methyl-2-phenylpropyl)distannoxane
DescriptionHexakis(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
Data?1563862171
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
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    8.0657   -4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1248   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1150   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.6980   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6980   -6.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4734   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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  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
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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 24  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
Download

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

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
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   -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
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    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
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    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
    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
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M  END
Download

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


  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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    2.9895   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2407   -4.4065    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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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

$$$$
Download

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

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
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M  END
Download

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

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

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

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

InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bis(tris(2-methyl-2-phenylpropyl)tin)oxideChEBI
Bis[tris(2-methyl-2-phenylpropyl)tin]oxideChEBI
Di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxideChEBI
Hexakis(beta,beta-dimethylphenethyl)distannoxaneChEBI
SD 14114ChEBI
TorqueChEBI
VendexChEBI
Hexakis(b,b-dimethylphenethyl)distannoxaneGenerator
Hexakis(β,β-dimethylphenethyl)distannoxaneGenerator
1,1,1,3,3,3-Hexakis(2-methyl-2-phenylpropyl)-distannoxaneHMDB
2-(Methyl-2-phenylpropyl)distannoxaneHMDB
BendexHMDB
Bis(trineophyltin) oxideHMDB
Bis(tris(2-methyl-2-phenylpropyl)tin) oxideHMDB
Bis(tris(beta,beta-dimethylphenethyl)tin)oxideHMDB
Bis[tris(2-methyl-2-phenylpropyl)tin] oxideHMDB
Bis[tris-(2-methyl-2-phenylpropyl)tin] oxideHMDB
Fenbutatin oxideHMDB
Fenbutatin oxide, bsiHMDB
Fenbutatin-oxideHMDB
Fenbutatin-oxydeHMDB
Fenylbutatin oxideHMDB
Fenylbutylstannium oxideHMDB
HexakisHMDB
Hexakis (2-methyl-2-phenylpropyl)-distannoxaneHMDB
Hexakis(2-methyl-2-phenylpropyl)-distannoxaneHMDB
Hexakis(beta,beta-dimethylphenethyl)-distannoxaneHMDB
HexaneophyldistannoxaneHMDB
NeostanoxHMDB
OsdaranHMDB
Chemical FormulaC60H78OSn2
Average Molecular Weight1052.68
Monoisotopic Molecular Weight1054.40966026
IUPAC Nametris(2-methyl-2-phenylpropyl)({[tris(2-methyl-2-phenylpropyl)stannyl]oxy})stannane
Traditional Namevendex
CAS Registry Number13356-08-6
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 KeyHOXINJBQVZWYGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point138 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.3e-05 mg/mL at 20 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.0e-06 g/LALOGPS
logP10.63ALOGPS
logP18.44ChemAxon
logS-8.4ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity265.29 m³·mol⁻¹ChemAxon
Polarizability101.83 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+288.932859911
AllCCS[M+H-H2O]+289.232859911
AllCCS[M+NH4]+288.632859911
AllCCS[M+Na]+288.532859911
AllCCS[M-H]-315.632859911
AllCCS[M+Na-2H]-321.632859911
AllCCS[M+HCOO]-328.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Positive-QTOFsplash10-0a4i-9000000000-ef8213852ff51ef005092019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Positive-QTOFsplash10-001i-0900040000-5ccf94f609446d31a5e42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Positive-QTOFsplash10-004i-9000000002-7b731e129afb37bff4892019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Negative-QTOFsplash10-0uxr-9000140004-6d3ec0d4f3deed4e338a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Negative-QTOFsplash10-0uxr-9200030004-3b88cdc69425f94aa87b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Negative-QTOFsplash10-00o0-8901010203-9cdc9953c6c2e0ceee572019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Positive-QTOFsplash10-056r-6100000009-cc9645047010617873622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Positive-QTOFsplash10-05nr-4900010102-4c0b88513a50531fbac72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Positive-QTOFsplash10-05p9-4900000001-2871f63611403251baa42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 10V, Negative-QTOFsplash10-0udi-9000000000-4eb1a6bd8e75e989429a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 20V, Negative-QTOFsplash10-0uxr-8900000001-4bd12e0f0fb7d9e77c772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexakis(2-methyl-2-phenylpropyl)distannoxane 40V, Negative-QTOFsplash10-000i-2100000900-2ceef8f562f1028bacd52021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008461
KNApSAcK IDNot Available
Chemspider ID10468814
KEGG Compound IDC15435
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16683004
PDB IDNot Available
ChEBI ID39294
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .