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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:42:27 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041062

Secondary Accession Numbers

HMDB41062

Metabolite Identification

Common Name

10,11-Epidioxycalamene

Description

10,11-Epidioxycalamene belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 10,11-Epidioxycalamene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 10,11-epidioxycalamene has been detected, but not quantified in, root vegetables. This could make 10,11-epidioxycalamene a potential biomarker for the consumption of these foods.

Structure

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

HMDB0041062
     RDKit          3D
10,11-Epidioxycalamene
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.7781   -1.8031   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.9034   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.4116   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    1.2933   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.8068   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.4881    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -1.3406   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.8778    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.1790    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    1.5766    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.6896    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    3.1080   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.2479   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.5420    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.7891    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -1.7562    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -1.0301   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.6472   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.5646   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -2.8420   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.7854   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.3023   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -2.3706    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.8554    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.0596    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.0593    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    2.0897    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    2.0821    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.1205   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    3.6301    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    3.6847   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.2536    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.4984    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -1.2112    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.1922   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -1.0014   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.0057   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 15  8  1  0
 11  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv0541 02241214452D          

 17 19  0  0  0  0            999 V2000
   -1.4824    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041062

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C2C(=C1)C1CCC2(C)OOC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)17-16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3

> <INCHI_KEY>
ALXPNLYWXCZUCG-UHFFFAOYSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.46150416473576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.0²,⁷]trideca-2,4,6-triene

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
3.960006084

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.865749997959576

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.7636

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.0²,⁷]trideca-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041062
     RDKit          3D
10,11-Epidioxycalamene
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.7781   -1.8031   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.9034   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.4116   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    1.2933   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.8068   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.4881    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -1.3406   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.8778    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.1790    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    1.5766    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.6896    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    3.1080   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.2479   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.5420    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.7891    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -1.7562    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -1.0301   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.6472   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.5646   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -2.8420   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.7854   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.3023   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -2.3706    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.8554    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.0596    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.0593    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    2.0897    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    2.0821    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.1205   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    3.6301    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    3.6847   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.2536    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.4984    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -1.2112    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.1922   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -1.0014   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.0057   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 15  8  1  0
 11  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.767   0.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.767  -0.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.435  -1.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.105  -0.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.105   0.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.435   1.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.227  -1.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.556  -0.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.556   0.746   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.227   1.513   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.227   3.053   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.767   1.513   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.767  -1.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.167   0.027   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.165  -3.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.102  -2.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.102  -1.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   14                                                       
CONECT   13    7   14   15   16                                             
CONECT   14   12   13                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0041062
HETATM    1  C1  UNL     1       3.778  -1.803  -1.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.650  -0.903  -0.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.682   0.412  -1.338  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.634   1.293  -1.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.594   0.807  -0.273  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.531  -0.488   0.182  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.553  -1.341  -0.126  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.642  -0.878   0.981  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.686   0.179   2.105  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.676   1.577   1.599  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.537   1.690   0.084  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.327   3.108  -0.319  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.723   1.248  -0.542  1.00  0.00           O  
HETATM   14  O2  UNL     1      -2.389   0.542   0.344  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.932  -0.789   0.196  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.919  -1.756   0.816  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.739  -1.030  -1.267  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.153  -1.647  -2.260  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.604  -1.565  -0.514  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.476  -2.842  -1.021  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.501   0.785  -1.927  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.715   2.302  -1.398  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.577  -2.371   0.194  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.559  -1.855   1.477  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.565  -0.060   2.759  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.210  -0.059   2.738  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.583   2.090   1.961  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.241   2.082   2.014  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.152   3.121  -1.431  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.470   3.630   0.226  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.263   3.685  -0.174  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.494  -2.254   1.727  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.204  -2.498   0.055  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.833  -1.211   1.180  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.160  -0.192  -1.688  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.737  -1.001  -1.746  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.248  -2.006  -1.451  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    7
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   23
CONECT    8    9   15   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   13
CONECT   12   29   30   31
CONECT   13   14
CONECT   14   15
CONECT   15   16   17
CONECT   16   32   33   34
CONECT   17   35   36   37
END

HMDB0041062
     RDKit          3D
10,11-Epidioxycalamene
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.7781   -1.8031   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.9034   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.4116   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    1.2933   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.8068   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.4881    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -1.3406   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.8778    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    0.1790    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    1.5766    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.6896    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    3.1080   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.2479   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    0.5420    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.7891    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186   -1.7562    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -1.0301   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -1.6472   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.5646   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -2.8420   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.7854   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.3023   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -2.3706    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.8554    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.0596    2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.0593    2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    2.0897    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    2.0821    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    3.1205   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    3.6301    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    3.6847   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.2536    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -2.4984    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -1.2112    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.1922   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -1.0014   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -2.0057   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  7  2  1  0
 15  8  1  0
 11  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,12-Peroxycalamenene	HMDB

Chemical Formula

C₁₅H₂₀O₂

Average Molecular Weight

232.3181

Monoisotopic Molecular Weight

232.146329884

IUPAC Name

4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.0²,⁷]trideca-2,4,6-triene

Traditional Name

4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.0²,⁷]trideca-2,4,6-triene

CAS Registry Number

168207-85-0

SMILES

CC1=CC=C2C(=C1)C1CCC2(C)OOC1(C)C

InChI Identifier

InChI=1S/C15H20O2/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)17-16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3

InChI Key

ALXPNLYWXCZUCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041062)

Cellular substructure

Membrane (HMDB: HMDB0041062)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041062)

Source

Exogenous

Food

Food (HMDB: HMDB0041062)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041062)

Not Available

Nutrient (HMDB: HMDB0041062)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041062)

Emulsifier (HMDB: HMDB0041062)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	67 - 68.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	4.67	ALOGPS
logP	3.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	67.76 m³·mol⁻¹	ChemAxon
Polarizability	26.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.106	31661259
DarkChem	[M-H]-	150.438	31661259
DeepCCS	[M+H]+	153.784	30932474
DeepCCS	[M-H]-	151.389	30932474
DeepCCS	[M-2H]-	184.363	30932474
DeepCCS	[M+Na]+	159.721	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	160.3	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	159.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,11-Epidioxycalamene	CC1=CC=C2C(=C1)C1CCC2(C)OOC1(C)C	2296.3	Standard polar	33892256
10,11-Epidioxycalamene	CC1=CC=C2C(=C1)C1CCC2(C)OOC1(C)C	1693.0	Standard non polar	33892256
10,11-Epidioxycalamene	CC1=CC=C2C(=C1)C1CCC2(C)OOC1(C)C	1676.6	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 - 10,11-Epidioxycalamene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2390000000-503acf9de449259eeb56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Epidioxycalamene 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 - 10,11-Epidioxycalamene 10V, Positive-QTOF	splash10-001i-0090000000-ee2461a46d6290576f14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 20V, Positive-QTOF	splash10-001i-0090000000-d0395e068e008fc0440e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 40V, Positive-QTOF	splash10-0uxs-6960000000-8b498bbef14054f45754	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 10V, Negative-QTOF	splash10-001i-0090000000-18fe49ec06deb483547b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 20V, Negative-QTOF	splash10-001i-0090000000-56213288855678af5d6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 40V, Negative-QTOF	splash10-067i-6390000000-4da984b6727d127eaeea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 10V, Positive-QTOF	splash10-001i-0090000000-fbb927cea640cae18ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 20V, Positive-QTOF	splash10-001i-0090000000-fbb927cea640cae18ceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 40V, Positive-QTOF	splash10-017l-0950000000-d9badfef7b2d10e24a85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 10V, Negative-QTOF	splash10-001i-0090000000-403b175a8d75af9b9dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 20V, Negative-QTOF	splash10-001i-0090000000-403b175a8d75af9b9dc4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Epidioxycalamene 40V, Negative-QTOF	splash10-00lr-0090000000-8bcc9f38e7a7622ad9a2	2021-09-23	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

FDB020937

KNApSAcK ID

Not Available

Chemspider ID

8574497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10399059

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 10,11-Epidioxycalamene (HMDB0041062)

MOL for HMDB0041062 (10,11-Epidioxycalamene)

3D MOL for HMDB0041062 (10,11-Epidioxycalamene)

3D SDF for HMDB0041062 (10,11-Epidioxycalamene)

3D-SDF for HMDB0041062 (10,11-Epidioxycalamene)

PDB for HMDB0041062 (10,11-Epidioxycalamene)

3D PDB for HMDB0041062 (10,11-Epidioxycalamene)

SMILES for HMDB0041062 (10,11-Epidioxycalamene)

INCHI for HMDB0041062 (10,11-Epidioxycalamene)

Structure for HMDB0041062 (10,11-Epidioxycalamene)

3D Structure for HMDB0041062 (10,11-Epidioxycalamene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra