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Showing metabocard for 2-Ethyl-1,3,3-trimethyl-2-norbornanol (HMDB0032279)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:54 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032279
Secondary Accession Numbers
  • HMDB32279
Metabolite Identification
Common Name2-Ethyl-1,3,3-trimethyl-2-norbornanol
Description2-Ethyl-1,3,3-trimethyl-2-norbornanol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 2-Ethyl-1,3,3-trimethyl-2-norbornanol.
Structure
Data?1563862242
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)


  Mrv0541 02241208082D          

 13 14  0  0  0  0            999 V2000
   -1.0959    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

HMDB0032279
     RDKit          3D
2-Ethyl-1,3,3-trimethyl-2-norbornanol
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9262   -0.3829    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.9439    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.1701   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.0807   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.1766    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.0608    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.8652   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.1447   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0974    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    0.9470    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.9412   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -2.0005    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.6227   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3020    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.0295   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.2334    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1940    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.9450   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.9267   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.1206    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.0672    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.8893    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.9385   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6218   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.8585   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.7065   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.2564    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.9055    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.4104    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.5079    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.6216    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.7916    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0986   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4632   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.9611   -2.2902 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11  3  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)


  Mrv0541 02241208082D          

 13 14  0  0  0  0            999 V2000
   -1.0959    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032279

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)C(C)(C)C2CCC1(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

> <INCHI_KEY>
KIPCKEJKGCXRGA-UHFFFAOYSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.103680936922032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.9484644076666657

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.10334713498283865

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.3225

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

HMDB0032279
     RDKit          3D
2-Ethyl-1,3,3-trimethyl-2-norbornanol
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9262   -0.3829    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.9439    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.1701   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.0807   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.1766    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.0608    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.8652   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.1447   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0974    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    0.9470    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.9412   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -2.0005    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.6227   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.3020    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.0295   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -1.2334    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1940    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111   -1.9450   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.9267   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.1206    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    2.0672    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    1.8893    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.9385   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.6218   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    1.8585   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.7065   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.2564    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.9055    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.4104    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.5079    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.6216    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.7916    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -2.0986   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -2.4632   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.9611   -2.2902 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11  3  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

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      -2.046   0.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.046  -1.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.713  -2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.616  -1.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616   0.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.713   0.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.203  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.713   2.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.951  -2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.616  -3.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.799   1.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.491   3.157   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.046  -0.344   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    9   10                                             
CONECT    5    4    6   11   13                                             
CONECT    6    1    5    7    8                                             
CONECT    7    3    6                                                       
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

COMPND    HMDB0032279
HETATM    1  C1  UNL     1       2.926  -0.383   0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.541  -0.944   0.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.498  -0.170  -0.249  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.879  -0.081  -1.608  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.169   1.177   0.224  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.221   2.061   0.719  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.654   1.865  -0.882  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.998   1.145  -0.823  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.817   0.097   0.277  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.963   0.947   1.233  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.813  -0.941  -0.132  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.772  -2.001   0.920  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.163  -1.623  -1.430  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.176   0.302   1.234  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.153   0.029  -0.601  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.668  -1.233   0.519  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.248  -1.194   1.491  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.611  -1.945  -0.072  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.818  -0.927  -2.073  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.823   3.121   0.704  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.074   2.067   0.043  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.472   1.889   1.789  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.754   2.939  -0.685  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.148   1.622  -1.826  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.767   1.858  -0.524  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.276   0.707  -1.782  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.729  -0.256   0.709  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.453   1.906   1.379  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.650   0.410   2.112  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.781  -2.508   0.879  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.691  -1.622   1.952  1.00  0.00           H  
HETATM   32  H19 UNL     1      -0.040  -2.792   0.767  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.154  -2.099  -1.287  1.00  0.00           H  
HETATM   34  H21 UNL     1      -0.439  -2.463  -1.556  1.00  0.00           H  
HETATM   35  H22 UNL     1      -1.216  -0.961  -2.290  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5   11
CONECT    4   19
CONECT    5    6    7   10
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28   29
CONECT   11   12   13
CONECT   12   30   31   32
CONECT   13   33   34   35
END
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SMILES for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

CCC1(O)C(C)(C)C2CCC1(C)C2
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INCHI for HMDB0032279 (2-Ethyl-1,3,3-trimethyl-2-norbornanol)

InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-1,3,3-trimethyl-bicyclo(2.2.1)heptan-2-olHMDB
2-Ethyl-1,3,3-trimethyl-bicyclo(2.2.2)heptan-2-olHMDB
2-Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-olHMDB
2-EthylfencholHMDB
Ethyl fencholHMDB
Ethyl-1,3,3-trimethyl-bicyclo(2.2.1)heptan-2-olHMDB
Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-olHMDB
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
Traditional Name2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CAS Registry Number18368-91-7
SMILES
CCC1(O)C(C)(C)C2CCC1(C)C2
InChI Identifier
InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3
InChI KeyKIPCKEJKGCXRGA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Fenchane monoterpenoid
  • Bicyclic monoterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.69ALOGPS
logP2.95ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)0.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability22.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.88331661259
DarkChem[M-H]-137.35131661259
DeepCCS[M+H]+151.41430932474
DeepCCS[M-H]-149.05630932474
DeepCCS[M-2H]-183.93530932474
DeepCCS[M+Na]+159.55930932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-149.232859911
AllCCS[M+HCOO]-150.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.85 minutes32390414
Predicted by Siyang on May 30, 202217.0633 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.2 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2187.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid567.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid201.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid305.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid419.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid795.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid794.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1315.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid424.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1519.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid538.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate507.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA593.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-1,3,3-trimethyl-2-norbornanolCCC1(O)C(C)(C)C2CCC1(C)C21730.2Standard polar33892256
2-Ethyl-1,3,3-trimethyl-2-norbornanolCCC1(O)C(C)(C)C2CCC1(C)C21280.8Standard non polar33892256
2-Ethyl-1,3,3-trimethyl-2-norbornanolCCC1(O)C(C)(C)C2CCC1(C)C21272.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Ethyl-1,3,3-trimethyl-2-norbornanol,1TMS,isomer #1CCC1(O[Si](C)(C)C)C2(C)CCC(C2)C1(C)C1360.0Semi standard non polar33892256
2-Ethyl-1,3,3-trimethyl-2-norbornanol,1TBDMS,isomer #1CCC1(O[Si](C)(C)C(C)(C)C)C2(C)CCC(C2)C1(C)C1600.5Semi standard non polar33892256
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 IDFDB009411
KNApSAcK IDNot Available
Chemspider ID96277
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound106997
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.