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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:09:38 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037907

Secondary Accession Numbers

HMDB37907

Metabolite Identification

Common Name

2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol

Description

2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol.

Structure

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

HMDB0037907
     RDKit          3D
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.2743   -0.3517    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    0.6647    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.1942   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    1.2758   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.3635    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.2070    1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.9867   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -1.4103   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.0575    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.1639   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.0139    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.2723    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.1281    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    1.9845   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.0202    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.1618    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.2382    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.6665    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.4950    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    2.2133   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    0.5929   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.0520   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    2.3586   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -1.4861   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.8734   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.4867   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.4567    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.6646    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -2.9451    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.2292   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.5152   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -1.8487    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -1.1693    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.8668    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.1041    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    3.0631   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    1.7627   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    1.7714   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    2.0117    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END

  Mrv0541 01231309092D          

 15 16  0  0  0  0            999 V2000
   -3.7420   -3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -3.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -4.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091   -2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -5.9223    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037907

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(O1)C(C)(C)CCCC2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3

> <INCHI_KEY>
LJOISVFAMDWVFA-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.898120708237926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.618607909333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.857037041487622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.298731998053314

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
60.7455

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037907
     RDKit          3D
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.2743   -0.3517    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    0.6647    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.1942   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    1.2758   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.3635    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.2070    1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.9867   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -1.4103   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.0575    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.1639   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.0139    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.2723    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.1281    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    1.9845   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.0202    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.1618    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.2382    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.6665    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.4950    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    2.2133   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    0.5929   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.0520   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    2.3586   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -1.4861   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.8734   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.4867   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.4567    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.6646    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -2.9451    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.2292   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.5152   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -1.8487    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -1.1693    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.8668    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.1041    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    3.0631   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    1.7627   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    1.7714   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    2.0117    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 23-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-13         0                                  
HETATM    1  C   UNK     0      -6.985  -7.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.319  -7.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.319  -9.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.985 -10.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.651  -9.515   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.411  -6.454   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.651  -7.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.279  -8.674   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.190  -7.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.889  -6.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.190  -4.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.318 -10.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.985  -5.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.319  -6.435   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.651 -11.055   0.000  0.00  0.00           O+0
CONECT    1    2    7   13   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7   12   15                                             
CONECT    6    7   10                                                       
CONECT    7    5    1    6    8                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10                                                            
CONECT   12    5                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0037907
HETATM    1  C1  UNL     1       3.274  -0.352   0.935  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.164   0.665   0.786  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.188   1.194  -0.597  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.731   1.276  -0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.074   0.364   0.023  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.930   0.207   1.104  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.262  -0.987  -0.497  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.499  -1.410  -1.715  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.058  -2.057   0.560  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.743  -1.164  -0.805  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.459  -1.014   0.506  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.167   0.272   1.181  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.137   1.128   0.539  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.761   1.985  -0.546  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.657   2.020   1.513  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.206   0.162   0.563  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.149  -1.238   0.308  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.439  -0.667   1.976  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.419   1.495   1.508  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.676   2.213  -0.613  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.787   0.593  -1.318  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.527   1.052  -2.013  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.437   2.359  -0.822  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.607  -1.486  -1.515  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.258  -0.873  -2.627  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.204  -2.487  -1.905  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.083  -2.457   0.402  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.034  -1.665   1.572  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.620  -2.945   0.390  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.865  -2.229  -1.119  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.101  -0.515  -1.601  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.158  -1.849   1.159  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.555  -1.169   0.307  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.121   0.867   1.208  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.916   0.104   2.259  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.692   3.063  -0.339  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.868   1.763  -0.592  1.00  0.00           H  
HETATM   38  H23 UNL     1      -1.376   1.771  -1.547  1.00  0.00           H  
HETATM   39  H24 UNL     1      -1.218   2.012   2.332  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    6   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6    7   13
CONECT    7    8    9   10
CONECT    8   24   25   26
CONECT    9   27   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   15
CONECT   14   36   37   38
CONECT   15   39
END

HMDB0037907
     RDKit          3D
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.2743   -0.3517    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    0.6647    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.1942   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    1.2758   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    0.3635    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.2070    1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.9867   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -1.4103   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.0575    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.1639   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.0139    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.2723    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    1.1281    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    1.9845   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.0202    1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.1618    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.2382    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.6665    1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.4950    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    2.2133   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    0.5929   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.0520   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    2.3586   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -1.4861   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.8734   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.4867   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.4567    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.6646    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195   -2.9451    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -2.2292   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.5152   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -1.8487    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -1.1693    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.8668    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.1041    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    3.0631   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    1.7627   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    1.7714   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    2.0117    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-ol	HMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol, 9ci	HMDB
6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro(4.5)decane	HMDB
6-Hydroxydihydrotheaspirane	HMDB
FEMA 3549	HMDB

Chemical Formula

C₁₃H₂₄O₂

Average Molecular Weight

212.3285

Monoisotopic Molecular Weight

212.177630012

IUPAC Name

2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

Traditional Name

2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol

CAS Registry Number

53398-90-6

SMILES

CC1CCC2(O1)C(C)(C)CCCC2(C)O

InChI Identifier

InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3

InChI Key

LJOISVFAMDWVFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037907)
Cell membrane (HMDB: HMDB0037907)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037907)

Source

Exogenous

Exogenous (HMDB: HMDB0037907)

Food

Food (HMDB: HMDB0037907)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0037907)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0037907)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037907)

Biological role

Nutrient (HMDB: HMDB0037907)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	253.00 to 254.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	161 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.832 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.62	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.75 m³·mol⁻¹	ChemAxon
Polarizability	24.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.782	31661259
DarkChem	[M-H]-	147.051	31661259
DeepCCS	[M+H]+	155.077	30932474
DeepCCS	[M-H]-	152.719	30932474
DeepCCS	[M-2H]-	186.905	30932474
DeepCCS	[M+Na]+	162.063	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	157.3	32859911
AllCCS	[M+Na-2H]-	158.0	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol	CC1CCC2(O1)C(C)(C)CCCC2(C)O	1978.4	Standard polar	33892256
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol	CC1CCC2(O1)C(C)(C)CCCC2(C)O	1482.2	Standard non polar	33892256
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol	CC1CCC2(O1)C(C)(C)CCCC2(C)O	1437.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol,1TMS,isomer #1	CC1CCC2(O1)C(C)(C)CCCC2(C)O[Si](C)(C)C	1570.5	Semi standard non polar	33892256
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol,1TBDMS,isomer #1	CC1CCC2(O1)C(C)(C)CCCC2(C)O[Si](C)(C)C(C)(C)C	1835.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvj-9700000000-1b8ce250830481fb49e5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0690-9370000000-fc6b0d99287247b019ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 10V, Positive-QTOF	splash10-03di-1790000000-1dda34179e3ac281c496	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 20V, Positive-QTOF	splash10-08fr-7940000000-fa35d3f78796a96c9f5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 40V, Positive-QTOF	splash10-05mo-9200000000-07e733ab9f54f0a2ef36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 10V, Negative-QTOF	splash10-03di-0190000000-610ccf5d0fd478f6251a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 20V, Negative-QTOF	splash10-03di-0590000000-ab96414d8872afb26ec5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 40V, Negative-QTOF	splash10-0pb9-6900000000-875670aa8cf5a6f112b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 10V, Positive-QTOF	splash10-03di-0940000000-46d64c956031214212de	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 20V, Positive-QTOF	splash10-0a4i-6900000000-ef2c43eed9a7f728a276	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 40V, Positive-QTOF	splash10-0016-9100000000-b04ea04994536376013d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 10V, Negative-QTOF	splash10-03di-0090000000-6219b5b890267ee5413f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 20V, Negative-QTOF	splash10-03di-0590000000-80819e511dab5ca4d17e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 40V, Negative-QTOF	splash10-03di-1950000000-d1885fd324f04ab7bce8	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

FDB017063

KNApSAcK ID

Not Available

Chemspider ID

58891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65428

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1384841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol (HMDB0037907)

MOL for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

3D MOL for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

3D SDF for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

3D-SDF for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

PDB for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

3D PDB for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

SMILES for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

INCHI for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

Structure for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

3D Structure for HMDB0037907 (2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra