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Showing metabocard for Thujopsene (HMDB0302722)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:05:57 UTC
Update Date2021-09-23 20:06:04 UTC
HMDB IDHMDB0302722
Secondary Accession NumbersNone
Metabolite Identification
Common NameThujopsene
DescriptionThujopsene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thujopsene can be found in lovage, which makes thujopsene a potential biomarker for the consumption of this food product. Thujopsene is found in the essential oil of a variety of conifers, in particular Juniperus cedrus and Thujopsis dolabrata in which it comprises around 2.2% of the weight of the heartwood .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302722 (Thujopsene)


  Mrv0541 02241221372D          

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302722 (Thujopsene)

HMDB0302722
     RDKit          3D
Thujopsene
 39 41  0  0  0  0  0  0  0  0999 V2000
    3.3476    1.8518    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    0.9916   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.1114   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.9747   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.0199   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.6913    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -1.9101   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -2.0561   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.8814    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.4045    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    0.9913   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.3908    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.3487   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.4314   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    1.3845    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    2.9222    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.5672    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.6860    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.3367   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -2.0223   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.7291   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -2.4579    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.2780    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.0271    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -2.9197   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -1.5726   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -2.2858   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.9591    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.7347    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -1.0813    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.6956   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.6101   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    2.0871   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.3953    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.4374    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2194    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    1.1837   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.2793   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.1714    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  5  1  0
 15 13  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END
Download

3D SDF for HMDB0302722 (Thujopsene)


  Mrv0541 02241221372D          

 15 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302722

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC2(C)CCCC(C)(C)C22CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3

> <INCHI_KEY>
WXQGPFZDVCRBME-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.629293344253057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4a,8,8-tetramethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
4.11418621

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.62089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thujopsene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302722 (Thujopsene)

HMDB0302722
     RDKit          3D
Thujopsene
 39 41  0  0  0  0  0  0  0  0999 V2000
    3.3476    1.8518    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    0.9916   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.1114   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.9747   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.0199   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.6913    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -1.9101   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -2.0561   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.8814    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.4045    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    0.9913   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.3908    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    0.3487   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    1.4314   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    1.3845    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    2.9222    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    1.5672    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    1.6860    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.3367   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -2.0223   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.7291   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -2.4579    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.2780    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.0271    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -2.9197   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -1.5726   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -2.2858   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -2.9591    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -0.7347    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -1.0813    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.6956   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.6101   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    2.0871   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    2.3953    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.4374    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    1.2194    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    1.1837   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.2793   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    2.1714    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 13  5  1  0
 15 13  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END
Download

PDB for HMDB0302722 (Thujopsene)

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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.011  -1.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2   13   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8    4   12   13                                             
CONECT   12   11   13                                                       
CONECT   13   12    1   11                                                  
CONECT   14    4                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0302722 (Thujopsene)

COMPND    HMDB0302722
HETATM    1  C1  UNL     1       3.348   1.852   0.589  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.277   0.992  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.601  -0.111  -0.710  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.576  -0.975  -1.326  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.407  -1.020  -0.353  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.906  -1.691   0.897  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.660  -1.910  -0.949  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.851  -2.056  -0.047  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.110  -0.881   0.832  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.521   0.405   0.385  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.462   0.991  -0.672  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.531   1.391   1.540  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.128   0.349  -0.152  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.121   1.431  -1.207  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.871   1.384   0.129  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.070   2.922   0.541  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.379   1.567   1.665  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.314   1.686   0.087  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.658  -0.337  -0.785  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.987  -2.022  -1.344  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.298  -0.729  -2.346  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.662  -2.458   0.570  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.129  -2.278   1.426  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.411  -1.027   1.596  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.201  -2.920  -1.065  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.936  -1.573  -1.972  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.729  -2.286  -0.720  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.767  -2.959   0.607  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.233  -0.735   0.839  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.885  -1.081   1.922  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.162   0.696  -1.693  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.486   0.610  -0.493  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.494   2.087  -0.616  1.00  0.00           H  
HETATM   34  H19 UNL     1      -1.363   2.395   1.099  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.524   1.437   2.034  1.00  0.00           H  
HETATM   36  H21 UNL     1      -0.697   1.219   2.248  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.637   1.184  -2.128  1.00  0.00           H  
HETATM   38  H23 UNL     1      -0.566   2.279  -1.279  1.00  0.00           H  
HETATM   39  H24 UNL     1       0.653   2.171   0.880  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    7   13
CONECT    6   22   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   12   13
CONECT   11   31   32   33
CONECT   12   34   35   36
CONECT   13   14   15
CONECT   14   15   37   38
CONECT   15   39
END
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SMILES for HMDB0302722 (Thujopsene)

CC1=CCC2(C)CCCC(C)(C)C22CC12
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INCHI for HMDB0302722 (Thujopsene)

InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name2,4a,8,8-tetramethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene
Traditional Namethujopsene
CAS Registry NumberNot Available
SMILES
CC1=CCC2(C)CCCC(C)(C)C22CC12
InChI Identifier
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3
InChI KeyWXQGPFZDVCRBME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Thujopsane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.99ALOGPS
logP4.11ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.62 m³·mol⁻¹ChemAxon
Polarizability25.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.80732859911
AllCCS[M+H-H2O]+143.90932859911
AllCCS[M+Na]+152.47932859911
AllCCS[M+NH4]+151.43432859911
AllCCS[M-H]-158.47632859911
AllCCS[M+Na-2H]-158.82732859911
AllCCS[M+HCOO]-159.31432859911
DeepCCS[M-2H]-185.47730932474
DeepCCS[M+Na]+160.6430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 10V, Positive-QTOFsplash10-0a4i-1290000000-49202acd0a728fc19c0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 20V, Positive-QTOFsplash10-0a4i-5950000000-42fd0f6807ae8ef02f882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 40V, Positive-QTOFsplash10-0570-9800000000-c27c0dd3cce26b94aea92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 10V, Negative-QTOFsplash10-0udi-0090000000-b78de054508c4723520c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 20V, Negative-QTOFsplash10-0udi-0090000000-a05ae09f5581d4d891b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 40V, Negative-QTOFsplash10-0f79-1910000000-9efaa24413cf4449534d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 10V, Positive-QTOFsplash10-0a4i-0090000000-de2243caec43e23ff0b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 20V, Positive-QTOFsplash10-0a4i-0190000000-c8f15b6d347477cd958c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 40V, Positive-QTOFsplash10-052r-9670000000-e78527d825033923c6cc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujopsene 40V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005932
KNApSAcK IDC00003194
Chemspider ID88304
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97829
PDB IDNot Available
ChEBI ID172928
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available