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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:26:43 UTC

Update Date

2021-09-23 22:26:43 UTC

HMDB ID

HMDB0302995

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol

Description

4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol has been detected, but not quantified in, cloves (Syzygium aromaticum). This could make 4,4-dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol.

Structure

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

HMDB0302995
     RDKit          3D
4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4016    0.0017   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4069   -0.8216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5954   -1.4600    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.6262    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8332   -1.2587   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.6316   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -1.4730    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.2900    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    1.0215    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.2138   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.4923   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.8587   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    2.2973   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.6996   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.5001    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.9227    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.0265   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.0348   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.7601   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.5667   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.4177   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -1.5786    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.6694    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -3.0262   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.9766    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -2.2401    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.2197    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.3570    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.8726    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    0.4122   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.0380   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.5739   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.9485   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    3.1501   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    2.5485    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    1.6153   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.5058   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    2.0033    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.3166    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.7199    2.1768 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
 15  4  1  0
 12  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  4 23  1  1
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 02241212562D          

 18 20  0  0  0  0            999 V2000
   -0.7425    5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    4.9205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1509    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    5.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5593    4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    6.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478    6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    4.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    3.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    5.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    5.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  1 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302995

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C)C[C@@]2([H])C1(C)CCC1=CCCC2(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11-10-13-14(11,2)8-5-12-4-3-7-15(13,16)9-6-12/h4,11,13,16H,3,5-10H2,1-2H3/t11-,13-,14?,15?/m0/s1

> <INCHI_KEY>
AQWYRDGVUURYEI-UJHNXHIOSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.233779996852707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-4,5-dimethyltricyclo[6.3.2.0²,⁵]tridec-8-en-1-ol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1659758050000004

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12251306600915501

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.4778

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4,5-dimethyltricyclo[6.3.2.0²,⁵]tridec-8-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302995
     RDKit          3D
4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4016    0.0017   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4069   -0.8216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5954   -1.4600    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.6262    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8332   -1.2587   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.6316   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -1.4730    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.2900    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    1.0215    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.2138   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.4923   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.8587   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    2.2973   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.6996   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.5001    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.9227    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.0265   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.0348   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.7601   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.5667   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.4177   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -1.5786    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.6694    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -3.0262   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.9766    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -2.2401    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.2197    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.3570    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.8726    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    0.4122   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.0380   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.5739   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.9485   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    3.1501   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    2.5485    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    1.6153   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.5058   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    2.0033    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.3166    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.7199    2.1768 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
 15  4  1  0
 12  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  4 23  1  1
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  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      -1.386  10.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.475  11.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.015  11.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.104  10.725   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.104   9.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.015   8.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.475   8.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.386   9.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.145   9.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.644  10.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.644   9.185   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -7.043  12.212   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -8.184  10.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.503  12.212   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -6.193   8.096   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      -4.604   6.673   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.096   9.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.843  10.652   0.000  0.00  0.00           C+0
CONECT    1    2    9   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   14                                             
CONECT    5    6   11    4   15                                             
CONECT    6    5    7   16   17                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    4   11   12   13                                             
CONECT   11    5   10                                                       
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    6   18                                                       
CONECT   18    1   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0302995
HETATM    1  C1  UNL     1       3.402   0.002  -0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.954  -0.407  -0.822  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.595  -1.460   0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.306  -0.626   0.439  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.833  -1.259  -0.149  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.508  -2.632  -0.412  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.001  -1.473   0.839  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.361  -0.290   1.649  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.914   1.022   1.067  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.628   1.214  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.140   0.492  -1.393  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.430  -0.859  -1.457  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.637   2.297  -0.008  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.657   1.700  -0.614  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.082   0.500   0.075  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.020   0.923   1.237  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.817  -0.027  -1.898  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.572   1.035  -0.493  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.979  -0.760  -0.292  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.577  -0.567  -1.826  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.398  -2.418  -0.334  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.244  -1.579   1.057  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.176  -0.669   1.581  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.363  -3.026  -0.724  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.847  -1.977   0.332  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.602  -2.240   1.570  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.490  -0.220   1.663  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.073  -0.357   2.718  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.811   1.873   1.727  1.00  0.00           H  
HETATM   30  H14 UNL     1      -3.228   0.412  -1.300  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.897   1.038  -2.318  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.250  -1.574  -1.668  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.736  -0.948  -2.305  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.937   3.150  -0.650  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.494   2.549   1.044  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.442   1.615  -1.697  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.408   2.506  -0.515  1.00  0.00           H  
HETATM   38  H22 UNL     1       2.202   2.003   1.242  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.915   0.317   1.300  1.00  0.00           H  
HETATM   40  H24 UNL     1       1.433   0.720   2.177  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   15   20
CONECT    3    4   21   22
CONECT    4    5   15   23
CONECT    5    6    7   12
CONECT    6   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   10   29
CONECT   10   11   13
CONECT   11   12   30   31
CONECT   12   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16
CONECT   16   38   39   40
END

HMDB0302995
     RDKit          3D
4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol
 40 42  0  0  0  0  0  0  0  0999 V2000
    3.4016    0.0017   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4069   -0.8216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5954   -1.4600    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.6262    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8332   -1.2587   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.6316   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -1.4730    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.2900    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    1.0215    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    1.2138   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    0.4923   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.8587   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    2.2973   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.6996   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.5001    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    0.9227    1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.0265   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.0348   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.7601   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.5667   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.4177   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -1.5786    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -0.6694    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -3.0262   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.9766    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -2.2401    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.2197    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.3570    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.8726    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    0.4122   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.0380   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.5739   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.9485   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    3.1501   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    2.5485    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    1.6153   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.5058   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015    2.0033    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    0.3166    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.7199    2.1768 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
 15  4  1  0
 12  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  6
  3 21  1  0
  3 22  1  0
  4 23  1  1
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

(2S,4S)-4,5-dimethyltricyclo[6.3.2.0²,⁵]tridec-8-en-1-ol

Traditional Name

(2S,4S)-4,5-dimethyltricyclo[6.3.2.0²,⁵]tridec-8-en-1-ol

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)C[C@@]2([H])C1(C)CCC1=CCCC2(O)CC1

InChI Identifier

InChI=1S/C15H24O/c1-11-10-13-14(11,2)8-5-12-4-3-7-15(13,16)9-6-12/h4,11,13,16H,3,5-10H2,1-2H3/t11-,13-,14?,15?/m0/s1

InChI Key

AQWYRDGVUURYEI-UJHNXHIOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302995)

Food

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Process

Not Available

Role

Not Available

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
logP	3.74	ALOGPS
logP	3.17	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-0.12	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	0	ChemAxon
Refractivity	67.48 m³·mol⁻¹	ChemAxon
Polarizability	26.23 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
AllCCS	[M+H]+	153.884	32859911
AllCCS	[M+H-H2O]+	150.151	32859911
AllCCS	[M+Na]+	158.354	32859911
AllCCS	[M+NH4]+	157.355	32859911
AllCCS	[M-H]-	160.056	32859911
AllCCS	[M+Na-2H]-	160.31	32859911
AllCCS	[M+HCOO]-	160.695	32859911
DeepCCS	[M+H]+	157.028	30932474
DeepCCS	[M-H]-	154.67	30932474
DeepCCS	[M-2H]-	188.343	30932474
DeepCCS	[M+Na]+	163.569	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 10V, Positive-QTOF	splash10-0uk9-0090000000-b3605301d64326e5dee5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 20V, Positive-QTOF	splash10-0uk9-0190000000-6ed8b68c111895429fd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 40V, Positive-QTOF	splash10-002v-8910000000-fc4c3be96e3257055e4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 10V, Negative-QTOF	splash10-014i-0090000000-8cc5959cc0440146b68b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 20V, Negative-QTOF	splash10-014i-0190000000-033bf3cf790c2da556fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 40V, Negative-QTOF	splash10-0ftf-2950000000-ef3b08aa13e65a7ef4b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 10V, Positive-QTOF	splash10-00di-0090000000-02d124801c4d1f8b4d54	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 20V, Positive-QTOF	splash10-00e9-5590000000-b001a8b19d8563cd9837	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 40V, Positive-QTOF	splash10-001l-8920000000-7fff158ef5753927dba5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 20V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol 40V, Negative-QTOF	splash10-014i-0090000000-2ab5f34987ba3e8eee39	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007193

KNApSAcK ID

Not Available

Chemspider ID

59696425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010012

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

Not Available

Showing metabocard for 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol (HMDB0302995)

MOL for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

3D MOL for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

3D SDF for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

3D-SDF for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

PDB for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

3D PDB for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

SMILES for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

INCHI for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

Structure for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

3D Structure for HMDB0302995 (4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra