MiMeDB: Showing metabocard for Isolongifolene, 4,5,9,10-dehydro- (MMDBc0047717)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:26 UTC

Update Date

2022-09-01 01:47:49 UTC

Metabolite ID

MMDBc0047717

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>
MMDBc0047717

> <DATABASE_NAME>
MIME

> <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

Synonyms

Not Available

Molecular Formula

C₁₅H₂₀

Average Mass

200.3193

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-1900000000-e3cab64d98db8ca1c936	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-50f3d3f2bd214abd8a04	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2590000000-b1ad2cfd5cc4b4a4cc16	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-7900000000-d448f3feb2e289d24bca	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b3053bcaa8c1e98814ba	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-b3053bcaa8c1e98814ba	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-0900000000-d2eee1ec4bdef7c617fc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-5c0a6b3540bed84d13e5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0900000000-d4943fd187a87c1da3bd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-7da4643f0a95974b6163	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-0970000000-eacc9d79ba22224f8955	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-6910000000-fbf194becfdb8032c17b	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	24421258

External Links

HMDB ID

HMDB0059829

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

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for Isolongifolene, 4,5,9,10-dehydro- (MMDBc0047717)

MOL for #<Metabolite:0x00007fecd32faec8>

3D MOL for #<Metabolite:0x00007fecd32faec8>

3D SDF for #<Metabolite:0x00007fecd32faec8>

3D-SDF for #<Metabolite:0x00007fecd32faec8>

PDB for #<Metabolite:0x00007fecd32faec8>

3D PDB for #<Metabolite:0x00007fecd32faec8>

SMILES for #<Metabolite:0x00007fecd32faec8>

INCHI for #<Metabolite:0x00007fecd32faec8>

Structure for #<Metabolite:0x00007fecd32faec8>

3D Structure for #<Metabolite:0x00007fecd32faec8>