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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:31 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039339

Secondary Accession Numbers

HMDB39339

Metabolite Identification

Common Name

Tricycloekasantalol

Description

Tricycloekasantalol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Tricycloekasantalol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0039339
     RDKit          3D
Tricycloekasantalol
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.1548    1.5367    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    0.2862    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.7810    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.2989    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -1.3403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -0.7853    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.4855   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.7925   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.7897   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.6265   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.4266   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.1189    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2418    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.2690    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.3315    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.9664    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.7486    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.9130    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.6643    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.1357   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -1.4980    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -2.2569    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.1568    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.7539   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.6795   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.6291   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.6059   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.0420   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.4596   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.4187   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.4168    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.0710    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    0.6792    1.9266 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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END


  Mrv0541 05061311012D          

 13 15  0  0  0  0            999 V2000
   -1.9500   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3CC(CC13)C2(C)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h8-10,13H,3-7H2,1-2H3

> <INCHI_KEY>
PICWCIWTSQRPHV-UHFFFAOYSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.2866

> <EXACT_MASS>
180.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.94321206345309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propan-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.8939026246666664

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.763608448920426

> <JCHEM_PKA_STRONGEST_BASIC>
-2.027397664442204

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
53.0225

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039339
     RDKit          3D
Tricycloekasantalol
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.1548    1.5367    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    0.2862    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.7810    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.2989    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -1.3403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -0.7853    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.4855   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.7925   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.7897   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.6265   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.4266   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.1189    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2418    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.2690    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.3315    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.9664    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.7486    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.9130    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.6643    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.1357   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -1.4980    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -2.2569    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.1568    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.7539   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.6795   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.6291   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.6059   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.0420   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.4596   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.4187   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.4168    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.0710    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    0.6792    1.9266 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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.640  -0.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306  -0.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.818  -0.712   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.552  -1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.219  -1.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.115  -1.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.972   0.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.269  -0.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.115   1.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.024   1.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.421   1.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.101   0.469   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.638   0.367   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    6                                                       
CONECT    4    1    5    6                                                  
CONECT    5    4    6    7    8                                             
CONECT    6    3    4    5                                                  
CONECT    7    2    5    9   10                                             
CONECT    8    5                                                            
CONECT    9    7   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

COMPND    HMDB0039339
HETATM    1  C1  UNL     1       0.155   1.537   0.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.185   0.286   0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.779  -0.781   0.550  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.172  -0.299   0.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.220  -1.340   0.634  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.469  -0.785   0.279  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.224   0.485  -1.374  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.894  -0.793  -1.839  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.101  -0.790  -0.885  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.424   0.626  -0.717  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.396   1.427  -1.528  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.635  -0.119   0.332  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.222  -0.242   1.666  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.735   2.269   0.282  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.764   1.331   1.786  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.807   1.966   1.251  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.639  -1.749   0.075  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.692  -0.913   1.636  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.381   0.664   0.722  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.310  -0.136  -0.864  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.211  -1.498   1.712  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.112  -2.257   0.025  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.492   0.157   0.611  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.677   0.754  -1.859  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.285  -1.679  -1.741  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.239  -0.629  -2.881  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.812  -1.606  -0.924  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.397   1.042  -0.516  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.660   1.460  -2.595  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.235   2.419  -1.138  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.505  -0.417   2.496  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.989  -1.071   1.672  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.798   0.679   1.927  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    7   12
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6   23
CONECT    7    8   11   24
CONECT    8    9   25   26
CONECT    9   10   12   27
CONECT   10   11   12   28
CONECT   11   29   30
CONECT   12   13
CONECT   13   31   32   33
END

HMDB0039339
     RDKit          3D
Tricycloekasantalol
 33 35  0  0  0  0  0  0  0  0999 V2000
    0.1548    1.5367    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    0.2862    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.7810    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.2989    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -1.3403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -0.7853    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.4855   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -0.7925   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -0.7897   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.6265   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.4266   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.1189    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2418    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.2690    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.3315    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.9664    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.7486    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.9130    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.6643    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.1357   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -1.4980    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -2.2569    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.1568    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.7539   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.6795   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.6291   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.6059   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.0420   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    1.4596   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.4187   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -0.4168    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -1.0710    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    0.6792    1.9266 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
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Dimethyltricyclo[2.2.1.02,6]heptane-3-propanol, 9ci	HMDB

Chemical Formula

C₁₂H₂₀O

Average Molecular Weight

180.2866

Monoisotopic Molecular Weight

180.151415262

IUPAC Name

3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propan-1-ol

Traditional Name

3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propan-1-ol

CAS Registry Number

16933-12-3

SMILES

CC12C3CC(CC13)C2(C)CCCO

InChI Identifier

InChI=1S/C12H20O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h8-10,13H,3-7H2,1-2H3

InChI Key

PICWCIWTSQRPHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bornane monoterpenoid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039339)
Cell membrane (HMDB: HMDB0039339)

Cellular substructure

Extracellular (HMDB: HMDB0039339)
Membrane (HMDB: HMDB0039339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039339)

Source

Endogenous

Endogenous (HMDB: HMDB0039339)

Animal

Animal (HMDB: HMDB0039339)

Exogenous

Food

Food (HMDB: HMDB0039339)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039339)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039339)

Cellular process

Cell signaling (HMDB: HMDB0039339)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039339)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039339)

Nutrient

Nutrient (HMDB: HMDB0039339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039339)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0039339)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.056 g/L	ALOGPS
logP	2.81	ALOGPS
logP	1.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.02 m³·mol⁻¹	ChemAxon
Polarizability	21.94 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]+	140.529	31661259
DarkChem	[M-H]-	136.083	31661259
DeepCCS	[M-2H]-	178.343	30932474
DeepCCS	[M+Na]+	153.055	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	137.0	32859911
AllCCS	[M+NH4]+	144.6	32859911
AllCCS	[M+Na]+	145.7	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	148.5	32859911
AllCCS	[M+HCOO]-	149.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricycloekasantalol	CC12C3CC(CC13)C2(C)CCCO	2015.5	Standard polar	33892256
Tricycloekasantalol	CC12C3CC(CC13)C2(C)CCCO	1400.1	Standard non polar	33892256
Tricycloekasantalol	CC12C3CC(CC13)C2(C)CCCO	1388.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricycloekasantalol,1TMS,isomer #1	CC1(CCCO[Si](C)(C)C)C2CC3C(C2)C31C	1457.5	Semi standard non polar	33892256
Tricycloekasantalol,1TBDMS,isomer #1	CC1(CCCO[Si](C)(C)C(C)(C)C)C2CC3C(C2)C31C	1748.7	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 - Tricycloekasantalol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4900000000-fc7b3d5467d0d57eb2c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricycloekasantalol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7920000000-0b84e60ca6984e47e889	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricycloekasantalol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricycloekasantalol 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 - Tricycloekasantalol 10V, Positive-QTOF	splash10-03e9-0900000000-7144104ea32d41e0aa85	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 20V, Positive-QTOF	splash10-03di-1900000000-7c84becbc6e037e59cff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 40V, Positive-QTOF	splash10-00y4-2900000000-3f84e95e99d926d0f3f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 10V, Negative-QTOF	splash10-004i-0900000000-c48353eaa0d1588336eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 20V, Negative-QTOF	splash10-004i-0900000000-ba602a1c2aef864981c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 40V, Negative-QTOF	splash10-0005-4900000000-2d35b529a2d9f16f3b19	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 10V, Positive-QTOF	splash10-01q9-1900000000-f0cf6048a8fde131f88d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 20V, Positive-QTOF	splash10-01qc-7900000000-47509a1fff0fe379fbff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 40V, Positive-QTOF	splash10-0006-9400000000-e87eb2469d8dd3c89503	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 10V, Negative-QTOF	splash10-004i-0900000000-ae57437279a35c02e867	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 20V, Negative-QTOF	splash10-004i-0900000000-ae57437279a35c02e867	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantalol 40V, Negative-QTOF	splash10-004i-0900000000-9a51c2868ec15b2f77ae	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB018893

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130142141

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tricycloekasantalol (HMDB0039339)

MOL for HMDB0039339 (Tricycloekasantalol)

3D MOL for HMDB0039339 (Tricycloekasantalol)

3D SDF for HMDB0039339 (Tricycloekasantalol)

3D-SDF for HMDB0039339 (Tricycloekasantalol)

PDB for HMDB0039339 (Tricycloekasantalol)

3D PDB for HMDB0039339 (Tricycloekasantalol)

SMILES for HMDB0039339 (Tricycloekasantalol)

INCHI for HMDB0039339 (Tricycloekasantalol)

Structure for HMDB0039339 (Tricycloekasantalol)

3D Structure for HMDB0039339 (Tricycloekasantalol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra