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Showing metabocard for Dimethicone (HMDB0033532)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:16:11 UTC
Update Date2023-02-21 17:23:22 UTC
HMDB IDHMDB0033532
Secondary Accession Numbers
  • HMDB33532
Metabolite Identification
Common NameDimethicone
DescriptionDimethicone, also known as ((CH3)3Si)2O or HMDSO, belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl). Dimethicone is found, on average, in the highest concentration within a few different foods, such as carobs, lettuces, and common salsifies. Dimethicone has also been detected, but not quantified, in several different foods, such as black walnuts, sweet bay, asparagus, ceylon cinnamons, and hyssops. This could make dimethicone a potential biomarker for the consumption of these foods. An organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033532 (Dimethicone)

  Mrv1652305271900092D          

  9  8  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0033532 (Dimethicone)

HMDB0033532
     RDKit          3D
Dimethicone
 27 26  0  0  0  0  0  0  0  0999 V2000
    1.8993    1.5460   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.2575   -0.2101 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.5527   -1.0338    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.0621   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.5020   -0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.0165   -0.2512 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.4434   -0.0745    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.0706   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.7722   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.6985    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.8586   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    2.2192   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.3010    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.3379    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -2.0122    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.1138   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.0123   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.5709   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.0665    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.7334    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -1.0413    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -2.1052   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.6468   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.0082   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.8706   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    1.8646   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    2.5041   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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3D SDF for HMDB0033532 (Dimethicone)

  Mrv1652305271900092D          

  9  8  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033532

> <DATABASE_NAME>
hmdb

> <SMILES>
C[Si](C)(C)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3

> <INCHI_KEY>
UQEAIHBTYFGYIE-UHFFFAOYSA-N

> <FORMULA>
C6H18OSi2

> <MOLECULAR_WEIGHT>
162.3775

> <EXACT_MASS>
162.089618264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.62754678411934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[(trimethylsilyl)oxy]silane

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.027799999999999

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.741898030490423

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
36.0308

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethyldisiloxane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033532 (Dimethicone)

HMDB0033532
     RDKit          3D
Dimethicone
 27 26  0  0  0  0  0  0  0  0999 V2000
    1.8993    1.5460   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.2575   -0.2101 Si  0  0  0  0  0  4  0  0  0  0  0  0
    1.5527   -1.0338    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.0621   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.5020   -0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    0.0165   -0.2512 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.4434   -0.0745    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.0706   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.7722   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347    1.6985    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.8586   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    2.2192   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -1.3010    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.3379    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -2.0122    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.1138   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.0123   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.5709   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.0665    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.7334    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -1.0413    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -2.1052   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.6468   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -1.0082   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.8706   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    1.8646   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    2.5041   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0033532 (Dimethicone)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    2 Si   UNK     0       1.540  -1.540   0.000  0.00  0.00          Si+0
HETATM    3  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    6 Si   UNK     0       2.874   0.770   0.000  0.00  0.00          Si+0
HETATM    7  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0033532 (Dimethicone)

COMPND    HMDB0033532
HETATM    1  C1  UNL     1       1.899   1.546  -0.058  1.00  0.00           C  
HETATM    2 SI1  UNL     1       1.412  -0.257  -0.210  1.00  0.00          SI  
HETATM    3  C2  UNL     1       1.553  -1.034   1.470  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.751  -1.062  -1.282  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.039  -0.502  -0.982  1.00  0.00           O  
HETATM    6 SI2  UNL     1      -1.435   0.016  -0.251  1.00  0.00          SI  
HETATM    7  C4  UNL     1      -1.443  -0.074   1.598  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.854  -1.071  -0.867  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.883   1.772  -0.738  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.535   1.698   0.845  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.560   1.859  -0.919  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.044   2.219  -0.039  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.629  -1.301   1.693  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.262  -0.338   2.283  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.014  -2.012   1.535  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.398  -2.114  -1.437  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.732  -1.012  -0.779  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.713  -0.571  -2.261  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.512   0.066   1.937  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.877   0.733   2.085  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.131  -1.041   2.002  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.738  -2.105  -0.515  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.831  -0.647  -0.583  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.795  -1.008  -1.986  1.00  0.00           H  
HETATM   25  H16 UNL     1      -1.643   1.871  -1.807  1.00  0.00           H  
HETATM   26  H17 UNL     1      -2.983   1.865  -0.625  1.00  0.00           H  
HETATM   27  H18 UNL     1      -1.338   2.504  -0.109  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    5
CONECT    3   13   14   15
CONECT    4   16   17   18
CONECT    5    6
CONECT    6    7    8    9
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   25   26   27
END
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SMILES for HMDB0033532 (Dimethicone)

C[Si](C)(C)O[Si](C)(C)C
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INCHI for HMDB0033532 (Dimethicone)

InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
((CH3)3SI)2OChEBI
Bis(trimethylsilyl)etherChEBI
Bis(trimethylsilyl)oxideChEBI
HMDSOChEBI
Oxybis(trimethylsilane)ChEBI
1-Methoxy-1,1,2,2,2-pentamethyldisilaneHMDB
Dimethicone (NF)HMDB
Dimethicone, banHMDB
Dimethyl(trimethylsilyl)methoxysilaneHMDB
DimethylpolysiloxaneHMDB
DimeticoneHMDB
Poly(dimethyl siloxane)HMDB
Sentry dimethiconeHMDB
Chemical FormulaC6H18OSi2
Average Molecular Weight162.3775
Monoisotopic Molecular Weight162.089618264
IUPAC Nametrimethyl[(trimethylsilyl)oxy]silane
Traditional Namehexamethyldisiloxane
CAS Registry Number9006-65-9
SMILES
C[Si](C)(C)O[Si](C)(C)C
InChI Identifier
InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3
InChI KeyUQEAIHBTYFGYIE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentDisiloxanes
Alternative Parents
Substituents
  • Disiloxane
  • Trialkylheterosilane
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.93 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB011592
KNApSAcK IDNot Available
Chemspider ID23150
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexamethyldisiloxane
METLIN IDNot Available
PubChem Compound24764
PDB IDNot Available
ChEBI ID78002
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1249991
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .