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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:46 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061846

Secondary Accession Numbers

HMDB61846

Metabolite Identification

Common Name

1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene

Description

1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Based on a literature review very few articles have been published on 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene.

Structure

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

HMDB0061846
     RDKit          3D
1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.8787   -0.5197   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.2248   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    0.8495    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.2921   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.3486   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.4804    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.9316   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.4127    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.3316    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.5501    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -0.2936   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.8271   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.9394    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.3451    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.0308    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.0700   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -1.5215   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.4992   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.1265    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    1.1443    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.7407    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.5758   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    2.1885   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -0.1858   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.3541    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -2.5732    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.0340   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6956    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -3.2877    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -2.5365   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.0112    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.5436   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.6799   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.7732   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    2.9632   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    2.5043    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    2.6996    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.3152    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    0.1236    2.2502 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 15  9  1  0
 13  5  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 10081412322D          

 15 17  0  0  0  0            999 V2000
    4.1538    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061846

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C1CCC1=CCCC2(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-14(2)10-13-12(14)7-6-11-5-4-8-15(13,3)9-11/h5,12-13H,4,6-10H2,1-3H3

> <INCHI_KEY>
LRDGPLGHXZSQGB-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.60841247440013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,4-trimethyltricyclo[6.3.1.0²,⁵]dodec-8-ene

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.258707755

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.74680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,4-trimethyltricyclo[6.3.1.0²,⁵]dodec-8-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061846
     RDKit          3D
1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.8787   -0.5197   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.2248   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    0.8495    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.2921   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.3486   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.4804    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.9316   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.4127    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.3316    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.5501    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -0.2936   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.8271   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.9394    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.3451    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.0308    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.0700   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -1.5215   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.4992   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.1265    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    1.1443    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.7407    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.5758   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    2.1885   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -0.1858   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.3541    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -2.5732    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.0340   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6956    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -3.2877    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -2.5365   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.0112    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.5436   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.6799   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.7732   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    2.9632   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    2.5043    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    2.6996    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.3152    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    0.1236    2.2502 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 15  9  1  0
 13  5  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       7.754   0.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.517   1.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.777  -3.193   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.547  -0.734   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290   0.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.520   2.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.963   2.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.720  -1.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.647   0.459   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.961  -1.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.069   2.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.724   0.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.447  -0.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.239   0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.260  -1.742   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8    4   15                                                       
CONECT    9   11   15                                                       
CONECT   10   13   14                                                       
CONECT   11    5    6    9                                                  
CONECT   12    7   13   14                                                  
CONECT   13   10   12   15                                                  
CONECT   14    1    2   10   12                                             
CONECT   15    3    8    9   13                                             
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0061846
HETATM    1  C1  UNL     1      -2.879  -0.520  -1.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.158   0.225  -0.310  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.133   0.850   0.667  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.201   1.292  -0.803  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.077   0.349  -0.525  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.987  -0.480   0.307  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.816  -1.932  -0.050  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.432  -2.413   0.738  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.433  -1.332   0.763  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.527  -1.550   0.045  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.240  -0.294  -0.361  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.307   0.827  -0.683  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.102   0.939   0.224  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.935   2.345   0.651  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.435   0.031   1.421  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.792   0.070  -1.647  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.165  -1.521  -1.091  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.266  -0.499  -2.345  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.920   0.126   0.981  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.578   1.144   1.575  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.565   1.741   0.165  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.339   1.576  -1.870  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.146   2.189  -0.151  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.203  -0.186  -1.476  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.008  -0.354   1.386  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.639  -2.573   0.262  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.535  -2.034  -1.120  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.131  -2.696   1.768  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.878  -3.288   0.234  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.860  -2.537  -0.222  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.006  -0.011   0.407  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.825  -0.544  -1.273  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.979   0.680  -1.754  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.893   1.773  -0.707  1.00  0.00           H  
HETATM   35  H20 UNL     1       0.736   2.963  -0.257  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.163   2.504   1.429  1.00  0.00           H  
HETATM   37  H22 UNL     1       1.920   2.700   1.030  1.00  0.00           H  
HETATM   38  H23 UNL     1       2.448   0.315   1.745  1.00  0.00           H  
HETATM   39  H24 UNL     1       0.753   0.124   2.250  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    6
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   13   24
CONECT    6    7   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10   15
CONECT   10   11   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   15
CONECT   14   35   36   37
CONECT   15   38   39
END

HMDB0061846
     RDKit          3D
1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.8787   -0.5197   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.2248   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    0.8495    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.2921   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.3486   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.4804    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.9316   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.4127    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.3316    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.5501    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -0.2936   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.8271   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.9394    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.3451    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.0308    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.0700   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -1.5215   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.4992   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.1265    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784    1.1443    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.7407    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.5758   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    2.1885   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026   -0.1858   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.3541    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -2.5732    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.0340   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6956    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -3.2877    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -2.5365   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.0112    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.5436   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.6799   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.7732   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    2.9632   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    2.5043    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    2.6996    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.3152    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    0.1236    2.2502 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 15  9  1  0
 13  5  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

1,4,4-trimethyltricyclo[6.3.1.0²,⁵]dodec-8-ene

Traditional Name

1,4,4-trimethyltricyclo[6.3.1.0²,⁵]dodec-8-ene

CAS Registry Number

Not Available

SMILES

CC1(C)CC2C1CCC1=CCCC2(C)C1

InChI Identifier

InChI=1S/C15H24/c1-14(2)10-13-12(14)7-6-11-5-4-8-15(13,3)9-11/h5,12-13H,4,6-10H2,1-3H3

InChI Key

LRDGPLGHXZSQGB-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)

Source

Exogenous

Exogenous (HMDB: HMDB0061846)

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	0.0014 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.26	ChemAxon
logS	-5.2	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	65.75 m³·mol⁻¹	ChemAxon
Polarizability	25.61 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]+	150.062	31661259
DarkChem	[M-H]-	146.944	31661259
DeepCCS	[M+H]+	151.938	30932474
DeepCCS	[M-H]-	149.58	30932474
DeepCCS	[M-2H]-	184.229	30932474
DeepCCS	[M+Na]+	159.039	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	144.8	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	158.2	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	6.71 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3039 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2462.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	759.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	273.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	434.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	487.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	843.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	905.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1722.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	513.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1673.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	670.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	574.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	741.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene	CC1(C)CC2C1CCC1=CCCC2(C)C1	1770.0	Standard polar	33892256
1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene	CC1(C)CC2C1CCC1=CCCC2(C)C1	1483.7	Standard non polar	33892256
1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene	CC1(C)CC2C1CCC1=CCCC2(C)C1	1462.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tr-4900000000-58cbd73f64514fde72f0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 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 - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 10V, Positive-QTOF	splash10-0a4i-0090000000-3d4f3ae2d6e7898a41d8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 20V, Positive-QTOF	splash10-0a4i-2490000000-982c04ffc61ba5fa5f96	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 40V, Positive-QTOF	splash10-0550-5900000000-1d206ce8add47f7af300	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 10V, Negative-QTOF	splash10-0udi-0090000000-32d30669324e00b8914a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 20V, Negative-QTOF	splash10-0udi-0090000000-4272a8484a11c702e57a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 40V, Negative-QTOF	splash10-0k9i-3910000000-6ec537bf04ad207e0730	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 10V, Positive-QTOF	splash10-0a4i-0390000000-1f0c00feb901c3144817	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 20V, Positive-QTOF	splash10-000t-8910000000-b22ec01ff08748c5e86e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 40V, Positive-QTOF	splash10-0002-4900000000-8ed0e66b78ba6c5ac481	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene 40V, Negative-QTOF	splash10-0udi-0190000000-e36cc4eec84131f36084	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

490646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

564381

PDB ID

Not Available

ChEBI ID

88635

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 1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene (HMDB0061846)

MOL for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

3D MOL for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

3D SDF for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

3D-SDF for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

PDB for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

3D PDB for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

SMILES for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

INCHI for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

Structure for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

3D Structure for HMDB0061846 (1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra