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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:31:46 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059829

Secondary Accession Numbers

HMDB59829

Metabolite Identification

Common Name

Isolongifolene, 4,5,9,10-dehydro-

Description

Isolongifolene, 4,5,9,10-dehydro- belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Isolongifolene, 4,5,9,10-dehydro- is possibly neutral. These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond.

Structure

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

HMDB0059829
     RDKit          3D
Isolongifolene, 4,5,9,10-dehydro-
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.8905   -0.8438   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.1681    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.9979    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.4728    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.3882    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.7858    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -1.2125    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.1543    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.1016    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -0.5387   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.0585   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.4567   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.2442   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    1.0979   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.5010   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.8207   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.0664    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -0.4405   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.5185    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    1.1054    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.0395    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.8732    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -2.5588    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.5290    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.8653   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7964    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.4850    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.5658   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.4618   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.2251   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -1.2398   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.2401   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.9162   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    2.0360   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    2.0121    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14  2  1  0
 11  4  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END


  Mrv0541 03071314312D          

 15 17  0  0  0  0            999 V2000
    1.7336    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059829

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h5-9,11H,10H2,1-4H3

> <INCHI_KEY>
MOLSSUUBCUMURN-UHFFFAOYSA-N

> <FORMULA>
C15H20

> <MOLECULAR_WEIGHT>
200.3193

> <EXACT_MASS>
200.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.244599185895318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undeca-3,5,9-triene

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
3.3903428966666658

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.85410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undeca-3,5,9-triene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059829
     RDKit          3D
Isolongifolene, 4,5,9,10-dehydro-
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.8905   -0.8438   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.1681    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.9979    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.4728    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.3882    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.7858    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -1.2125    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.1543    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.1016    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -0.5387   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.0585   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.4567   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.2442   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    1.0979   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.5010   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.8207   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.0664    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -0.4405   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.5185    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    1.1054    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.0395    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.8732    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -2.5588    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.5290    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.8653   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7964    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.4850    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.5658   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.4618   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.2251   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -1.2398   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.2401   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.9162   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    2.0360   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    2.0121    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14  2  1  0
 11  4  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       3.236   2.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.386   1.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.228  -3.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370  -3.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.807  -0.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.891  -1.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.176  -0.892   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.228   0.847   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.381   0.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.556   0.248   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.122  -1.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.361  -1.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.693   1.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.272  -2.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.627  -0.031   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    9   11                                                       
CONECT    8    5   13                                                       
CONECT    9    7   15                                                       
CONECT   10   11   15                                                       
CONECT   11    7   10   14                                                  
CONECT   12    6   14   15                                                  
CONECT   13    1    2    8   15                                             
CONECT   14    3    4   11   12                                             
CONECT   15    9   10   12   13                                             
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0059829
HETATM    1  C1  UNL     1      -2.890  -0.844  -0.372  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.886   0.168   0.088  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.486   0.998   1.225  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.623  -0.473   0.586  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.362  -1.388   1.483  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.009  -1.786   1.744  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.000  -1.212   1.087  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.831  -0.154   0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.462   1.102   0.642  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.640  -0.539  -1.149  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.448   0.058  -0.278  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.111  -0.457  -1.669  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.922   0.244  -2.094  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.408   1.098  -0.961  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.029   1.501  -0.423  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.409  -1.821  -0.657  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.591  -1.066   0.485  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.496  -0.441  -1.181  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.406   0.519   1.580  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.736   1.105   2.033  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.713   2.040   0.881  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.160  -1.873   2.053  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.238  -2.559   2.483  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.035  -1.529   1.292  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.644   1.865  -0.119  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.457   0.796   1.053  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.892   1.485   1.524  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.477  -1.566  -1.476  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.719  -0.462  -0.829  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.503   0.225  -1.947  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.605  -1.240  -2.219  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.377   0.240  -3.077  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.029   1.916  -1.242  1.00  0.00           H  
HETATM   34  H19 UNL     1       0.565   2.036  -1.168  1.00  0.00           H  
HETATM   35  H20 UNL     1      -0.111   2.012   0.548  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   14
CONECT    3   19   20   21
CONECT    4    5    5   11
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9   10   11
CONECT    9   25   26   27
CONECT   10   28   29   30
CONECT   11   12   15
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   33
CONECT   15   34   35
END

HMDB0059829
     RDKit          3D
Isolongifolene, 4,5,9,10-dehydro-
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.8905   -0.8438   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.1681    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.9979    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.4728    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616   -1.3882    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.7858    1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -1.2125    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.1543    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.1016    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -0.5387   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    0.0585   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.4567   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    0.2442   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    1.0979   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    1.5010   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.8207   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.0664    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -0.4405   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.5185    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    1.1054    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    2.0395    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.8732    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -2.5588    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.5290    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.8653   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.7964    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.4850    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -1.5658   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.4618   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    0.2251   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -1.2398   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.2401   -3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.9162   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    2.0360   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    2.0121    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14  2  1  0
 11  4  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀

Average Molecular Weight

200.3193

Monoisotopic Molecular Weight

200.15650064

IUPAC Name

2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undeca-3,5,9-triene

Traditional Name

2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undeca-3,5,9-triene

CAS Registry Number

Not Available

SMILES

CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C

InChI Identifier

InChI=1S/C15H20/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h5-9,11H,10H2,1-4H3

InChI Key

MOLSSUUBCUMURN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Polycyclic hydrocarbons

Sub Class

Not Available

Direct Parent

Polycyclic hydrocarbons

Alternative Parents

Substituents

Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Cellular substructure

Membrane (HMDB: HMDB0059829)

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
Water Solubility	0.0038 g/L	ALOGPS
logP	5.77	ALOGPS
logP	3.39	ChemAxon
logS	-4.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	67.85 m³·mol⁻¹	ChemAxon
Polarizability	24.24 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]+	147.674	31661259
DarkChem	[M-H]-	143.924	31661259
DeepCCS	[M+H]+	154.101	30932474
DeepCCS	[M-H]-	151.705	30932474
DeepCCS	[M-2H]-	184.933	30932474
DeepCCS	[M+Na]+	160.063	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	154.0	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolongifolene, 4,5,9,10-dehydro-	CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C	1764.5	Standard polar	33892256
Isolongifolene, 4,5,9,10-dehydro-	CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C	1404.9	Standard non polar	33892256
Isolongifolene, 4,5,9,10-dehydro-	CC1(C)C2CC3(C=C2)C1=CC=CC3(C)C	1329.2	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 - Isolongifolene, 4,5,9,10-dehydro- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-1900000000-e3cab64d98db8ca1c936	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 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 - Isolongifolene, 4,5,9,10-dehydro- 10V, Positive-QTOF	splash10-0udi-0190000000-50f3d3f2bd214abd8a04	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 20V, Positive-QTOF	splash10-0udi-2590000000-b1ad2cfd5cc4b4a4cc16	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 40V, Positive-QTOF	splash10-015c-7900000000-d448f3feb2e289d24bca	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 10V, Negative-QTOF	splash10-0002-0900000000-b3053bcaa8c1e98814ba	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 20V, Negative-QTOF	splash10-0002-0900000000-b3053bcaa8c1e98814ba	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 40V, Negative-QTOF	splash10-000t-0900000000-d2eee1ec4bdef7c617fc	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 10V, Negative-QTOF	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 20V, Negative-QTOF	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 40V, Negative-QTOF	splash10-0002-0900000000-d4943fd187a87c1da3bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 10V, Positive-QTOF	splash10-0udi-0090000000-7da4643f0a95974b6163	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 20V, Positive-QTOF	splash10-0zfr-0970000000-eacc9d79ba22224f8955	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolongifolene, 4,5,9,10-dehydro- 40V, Positive-QTOF	splash10-0a4l-6910000000-fbf194becfdb8032c17b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

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

588771

PDB ID

Not Available

ChEBI ID

89675

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 Isolongifolene, 4,5,9,10-dehydro- (HMDB0059829)

MOL for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

3D MOL for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

3D SDF for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

3D-SDF for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

PDB for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

3D PDB for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

SMILES for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

INCHI for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

Structure for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

3D Structure for HMDB0059829 (Isolongifolene, 4,5,9,10-dehydro-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra