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Showing metabocard for Sesquithujene (HMDB0035198)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:08:49 UTC
Update Date2022-03-07 02:54:24 UTC
HMDB IDHMDB0035198
Secondary Accession Numbers
  • HMDB35198
Metabolite Identification
Common NameSesquithujene
DescriptionSesquithujene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Sesquithujene.
Structure
Data?1563862681
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035198 (Sesquithujene)


  Mrv0541 05061308172D          

 15 16  0  0  0  0            999 V2000
   -2.0102    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    4.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  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 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035198 (Sesquithujene)

HMDB0035198
     RDKit          3D
Sesquithujene
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.4292   -0.4883   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.3099    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.7528    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.0657   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.9346    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.5926   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.4907   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.8070    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.0127   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    1.3070   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    2.0840   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    1.3579   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    1.8900    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.0173   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.9103   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.4175   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.2999   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.8301   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    0.3687    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    1.1024    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.5884    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.8148   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.9149    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.1830    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.4017   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -1.3530   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.2598    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.1024    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.6532    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -1.8322    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.2069   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    1.8113   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    3.1558   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    2.2792   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740    1.1062    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    2.6709    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.4887    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -0.6638   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -1.9953   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 15  9  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
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

3D SDF for HMDB0035198 (Sesquithujene)


  Mrv0541 05061308172D          

 15 16  0  0  0  0            999 V2000
   -2.0102    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    4.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  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 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035198

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C12CC1C(C)=CC2

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

> <INCHI_KEY>
UCQHFDKBUHCAFR-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.66168767627724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.461375721333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.5249

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035198 (Sesquithujene)

HMDB0035198
     RDKit          3D
Sesquithujene
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.4292   -0.4883   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.3099    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    0.7528    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.0657   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.9346    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.5926   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.4907   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.8070    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.0127   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    1.3070   -1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    2.0840   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    1.3579   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353    1.8900    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.0173   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.9103   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.4175   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -1.2999   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.8301   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    0.3687    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    1.1024    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    1.5884    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.8148   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.9149    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.1830    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.4017   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -1.3530   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.2598    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.1024    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.6532    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -1.8322    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    1.2069   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    1.8113   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    3.1558   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    2.2792   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740    1.1062    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    2.6709    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.4887    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -0.6638   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -1.9953   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14  9  1  0
 15  9  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
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

PDB for HMDB0035198 (Sesquithujene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.752   7.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.316   8.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.662  -1.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.000   5.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.063   5.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.595   5.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   3.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.091   1.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.186   2.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.388   1.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.221   6.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.186   0.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.095   3.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.721   0.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.721   2.424   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   13                                                       
CONECT    8    9   12                                                       
CONECT    9    8   15                                                       
CONECT   10   14   15                                                       
CONECT   11    1    2    6                                                  
CONECT   12    3    8   14                                                  
CONECT   13    4    7   15                                                  
CONECT   14   10   12   15                                                  
CONECT   15    9   10   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0035198 (Sesquithujene)

COMPND    HMDB0035198
HETATM    1  C1  UNL     1       5.429  -0.488  -0.561  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.092  -0.310   0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.953   0.753   1.117  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.064  -1.066  -0.287  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.725  -0.935   0.300  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.665  -0.593  -0.757  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.646  -0.491  -0.015  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.916  -1.807   0.633  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.768  -0.013  -0.894  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.712   1.307  -1.566  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.824   2.084  -1.053  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.612   1.358  -0.293  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.835   1.890   0.371  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.134  -0.017  -0.187  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.872  -0.910  -1.309  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.058   0.418  -0.469  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.986  -1.300  -0.010  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.361  -0.830  -1.615  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.427   0.369   2.015  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.947   1.102   1.441  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.393   1.588   0.636  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.230  -1.815  -1.049  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.450  -1.915   0.777  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.685  -0.183   1.114  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.984   0.402  -1.167  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.663  -1.353  -1.541  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.475   0.260   0.809  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.960  -2.102   0.700  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.383  -2.653   0.108  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.500  -1.832   1.679  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.877   1.207  -2.683  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.725   1.811  -1.499  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.966   3.156  -1.288  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.523   2.279  -0.383  1.00  0.00           H  
HETATM   35  H20 UNL     1      -5.374   1.106   0.945  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.564   2.671   1.140  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.199  -0.489   0.816  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.391  -0.664  -2.278  1.00  0.00           H  
HETATM   39  H24 UNL     1      -2.855  -1.995  -1.129  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9   27
CONECT    8   28   29   30
CONECT    9   10   14   15
CONECT   10   11   31   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   37
CONECT   15   38   39
END
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SMILES for HMDB0035198 (Sesquithujene)

CC(CCC=C(C)C)C12CC1C(C)=CC2
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INCHI for HMDB0035198 (Sesquithujene)

InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Epi-sesquithujeneHMDB
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
Traditional Name2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CAS Registry Number58319-06-5
SMILES
CC(CCC=C(C)C)C12CC1C(C)=CC2
InChI Identifier
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3
InChI KeyUCQHFDKBUHCAFR-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
  • Sesquisabinane 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
Disposition

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point257.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.015 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.290 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP5.33ALOGPS
logP4.46ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.52 m³·mol⁻¹ChemAxon
Polarizability26.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.51731661259
DarkChem[M-H]-147.2431661259
DeepCCS[M-2H]-186.7930932474
DeepCCS[M+Na]+162.49330932474
AllCCS[M+H]+149.432859911
AllCCS[M+H-H2O]+145.632859911
AllCCS[M+NH4]+153.032859911
AllCCS[M+Na]+154.032859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-158.932859911
AllCCS[M+HCOO]-159.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SesquithujeneCC(CCC=C(C)C)C12CC1C(C)=CC21628.6Standard polar33892256
SesquithujeneCC(CCC=C(C)C)C12CC1C(C)=CC21406.5Standard non polar33892256
SesquithujeneCC(CCC=C(C)C)C12CC1C(C)=CC21397.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sesquithujene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-74ff094653c7b3b6e1eb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sesquithujene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Positive-QTOFsplash10-0a4i-2590000000-b5384d5fb7dc6e9689102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Positive-QTOFsplash10-0aor-7930000000-f1378f0391ae7d0435792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Positive-QTOFsplash10-0uxr-9300000000-a578d4a5bd4fd24da80c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Negative-QTOFsplash10-0udi-0090000000-15a8edaa8d996225e1d92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Negative-QTOFsplash10-0udi-0190000000-7db8a06fcb9bbdda20332016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Negative-QTOFsplash10-0079-4910000000-1d2a9e38ce673660af6f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Positive-QTOFsplash10-0006-9000000000-4583fbec1365012a35992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Positive-QTOFsplash10-0006-9100000000-7fb6841aa689fc1e10052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Positive-QTOFsplash10-0006-9000000000-f4d65e18fafd9c9825872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Negative-QTOFsplash10-0udv-9350000000-a9b5b9fc08a8aea793e52021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB013844
KNApSAcK IDC00011967
Chemspider ID26537483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53439065
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1122921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.