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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:33:57 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036428

Secondary Accession Numbers

HMDB36428

Metabolite Identification

Common Name

(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene

Description

(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene, also known as (4α,5β,6α,7α,10α)-1-aromadendrene, 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 (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene.

Structure

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

HMDB0036428
     RDKit          3D
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.6927   -2.0659    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -1.4561   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.3083   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.9059   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.4746   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.0699    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    0.7109    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.0548    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    0.8040    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    2.1474    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.0415    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.2165   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.1207    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.4943   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.7963    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.4485    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -3.0733    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.1664    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.5280   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -3.3186   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -2.5673    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -2.1991   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.5360   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.1373   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.9260    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.8089    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.5860   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    2.9733    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.1935    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.8944    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    2.4791   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.4149   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    3.1413   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.6056   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.2391    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7557   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.7899    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.7815   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.2980    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
  8  2  1  0
 13  5  1  0
 11  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 05061309082D          

 15 17  0  0  0  0            999 V2000
    3.8892    1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036428

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC=C2C1C1C(CCC2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3

> <INCHI_KEY>
KDDAGEWDPAMROQ-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.91805722937235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,2,5-tetramethyl-1H,1aH,1bH,2H,3H,5H,6H,7H,7aH-cyclopropa[e]azulene

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.0881301626666655

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,5-tetramethyl-1aH,1bH,2H,3H,5H,6H,7H,7aH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036428
     RDKit          3D
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.6927   -2.0659    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -1.4561   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.3083   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.9059   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.4746   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.0699    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    0.7109    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.0548    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    0.8040    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    2.1474    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.0415    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.2165   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.1207    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.4943   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.7963    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.4485    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -3.0733    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.1664    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.5280   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -3.3186   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -2.5673    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -2.1991   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.5360   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.1373   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.9260    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.8089    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.5860   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    2.9733    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.1935    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.8944    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    2.4791   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.4149   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    3.1413   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.6056   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.2391    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7557   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.7899    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.7815   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.2980    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
  8  2  1  0
 13  5  1  0
 11  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

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       7.260   3.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.417  -2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.273  -0.593   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.928  -2.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.240  -0.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.713   3.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.149   0.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.402   2.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.162   2.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.806  -1.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.659   1.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.217   0.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.829  -0.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.297  -0.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.806  -0.740   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7   10                                                       
CONECT    6    8    9                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    1    6   11                                                  
CONECT   10    2    5   13                                                  
CONECT   11    7    9   13                                                  
CONECT   12    8   14   15                                                  
CONECT   13   10   11   14                                                  
CONECT   14   12   13   15                                                  
CONECT   15    3    4   12   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0036428
HETATM    1  C1  UNL     1      -2.693  -2.066   0.702  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.615  -1.456  -0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.417  -2.308  -0.086  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.775  -1.906  -0.893  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.116  -0.475  -0.764  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.902  -0.070   0.648  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.284   0.711   0.790  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.457  -0.055   0.256  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.459   0.804   0.247  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.988   2.147   0.759  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.515   2.042   0.251  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.649   2.216  -1.222  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.198   0.121   0.024  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.692   1.494  -0.325  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.371  -0.796   0.423  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.590  -1.448   0.680  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.908  -3.073   0.291  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.281  -2.166   1.732  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.018  -1.528  -1.227  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.722  -3.319  -0.503  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.180  -2.567   0.985  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.582  -2.199  -1.967  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.628  -2.536  -0.577  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.783   0.137  -1.617  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.925  -0.926   1.405  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.535   0.809   1.900  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.480   0.586  -0.079  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.503   2.973   0.253  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.988   2.194   1.851  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.004   2.894   0.687  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.285   2.479  -1.759  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.237   1.415  -1.716  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.292   3.141  -1.369  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.807   1.606  -0.192  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.265   2.239   0.382  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.530   1.756  -1.391  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.024  -1.790   0.710  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.088  -0.781  -0.407  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.846  -0.298   1.312  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    8   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   13   24
CONECT    6    7   13   25
CONECT    7    8   11   26
CONECT    8    9    9
CONECT    9   10   27
CONECT   10   11   28   29
CONECT   11   12   30
CONECT   12   31   32   33
CONECT   13   14   15
CONECT   14   34   35   36
CONECT   15   37   38   39
END

HMDB0036428
     RDKit          3D
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.6927   -2.0659    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -1.4561   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.3083   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.9059   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.4746   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.0699    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    0.7109    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.0548    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    0.8040    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    2.1474    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.0415    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    2.2165   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.1207    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.4943   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.7963    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -1.4485    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -3.0733    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.1664    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.5280   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -3.3186   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -2.5673    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -2.1991   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -2.5360   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.1373   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.9260    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.8089    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.5860   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    2.9733    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.1935    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    2.8944    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    2.4791   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.4149   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    3.1413   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    1.6056   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.2391    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.7557   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.7899    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.7815   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.2980    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
  8  2  1  0
 13  5  1  0
 11  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 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
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4a,5b,6a,7a,10a)-1-Aromadendrene	Generator
(4Α,5β,6α,7α,10α)-1-aromadendrene	Generator
[1AR-(1aalpha,4alpha,7alpha,7abeta,7balpha)]-1a,2,3,4,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulene	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

1,1,2,5-tetramethyl-1H,1aH,1bH,2H,3H,5H,6H,7H,7aH-cyclopropa[e]azulene

Traditional Name

1,1,2,5-tetramethyl-1aH,1bH,2H,3H,5H,6H,7H,7aH-cyclopropa[e]azulene

CAS Registry Number

111821-79-5

SMILES

CC1CC=C2C1C1C(CCC2C)C1(C)C

InChI Identifier

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3

InChI Key

KDDAGEWDPAMROQ-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

Cell membrane (HMDB: HMDB0036428)

Cellular substructure

Extracellular (HMDB: HMDB0036428)
Membrane (HMDB: HMDB0036428)

Source

Endogenous

Endogenous (HMDB: HMDB0036428)

Exogenous

Food

Food (HMDB: HMDB0036428)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036428)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036428)

Nutrient

Nutrient (HMDB: HMDB0036428)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036428)

Emulsifier (HMDB: HMDB0036428)

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	0.0022 g/L	ALOGPS
logP	4.8	ALOGPS
logP	4.09	ChemAxon
logS	-5	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	65.77 m³·mol⁻¹	ChemAxon
Polarizability	25.92 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]+	149.753	31661259
DarkChem	[M-H]-	144.07	31661259
DeepCCS	[M+H]+	153.168	30932474
DeepCCS	[M-H]-	150.81	30932474
DeepCCS	[M-2H]-	185.052	30932474
DeepCCS	[M+Na]+	159.748	30932474
AllCCS	[M+H]+	147.0	32859911
AllCCS	[M+H-H2O]+	143.0	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene	CC1CC=C2C1C1C(CCC2C)C1(C)C	1666.1	Standard polar	33892256
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene	CC1CC=C2C1C1C(CCC2C)C1(C)C	1428.5	Standard non polar	33892256
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene	CC1CC=C2C1C1C(CCC2C)C1(C)C	1417.1	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 - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u9-3900000000-b7baf4b5aff860adac5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 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 - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 10V, Positive-QTOF	splash10-0a4i-0290000000-576791bcbd8bd79b6b1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 20V, Positive-QTOF	splash10-0a4i-3970000000-125034d00347129065c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 40V, Positive-QTOF	splash10-0w4r-7900000000-1e318028fd5e25379ded	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 10V, Negative-QTOF	splash10-0udi-0090000000-1b060cde85b4f43a1531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 20V, Negative-QTOF	splash10-0udi-0190000000-aa352dd66df7ef2e4617	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 40V, Negative-QTOF	splash10-0079-3900000000-f47997616129420f0b94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 10V, Positive-QTOF	splash10-0a4i-8590000000-6a74a0fb49b4006acdbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 20V, Positive-QTOF	splash10-0563-9200000000-f1e6e5d2828d9f77cc95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 40V, Positive-QTOF	splash10-00or-9200000000-761994ad1e3a82d23184	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene 40V, Negative-QTOF	splash10-0udi-0190000000-a73724ed47742b3f55df	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB015315

KNApSAcK ID

C00021225

Chemspider ID

503298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

579031

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene (HMDB0036428)

MOL for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D MOL for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D SDF for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D-SDF for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

PDB for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D PDB for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

SMILES for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

INCHI for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

Structure for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

3D Structure for HMDB0036428 ((4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra