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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:43:19 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035707

Secondary Accession Numbers

HMDB35707

Metabolite Identification

Common Name

(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene

Description

(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene, also known as (6α,7α,10α)-1(5),3-aromadendradiene, belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring. Based on a literature review very few articles have been published on (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene.

Structure

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

HMDB0035707
     RDKit          3D
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.4276    3.1677   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    2.0770   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    2.1848   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    0.8941   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    0.0493    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.7287    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.2371    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.1689    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.4372   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.2897   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3882    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.7417    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.0539    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.2506    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4098   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.8687   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    4.0139    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    3.6193   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.0926   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.0352    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.4734   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.3176    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.9779    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.5468   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.0243   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -2.5258   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -3.1823    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.5183    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -2.5905    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -0.9011    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.1775   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.0358    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.6457    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.7066    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3503   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.3837   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.5474   -1.8259 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  7  1  0
 11  5  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
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 05061308402D          

 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  2  0  0  0  0
 11  7  1  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  2  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>
HMDB0035707

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(C3=C1CC=C3C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,9,12,14H,6-8H2,1-4H3

> <INCHI_KEY>
YBLUUFTVJWBMRJ-UHFFFAOYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.3352

> <EXACT_MASS>
202.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.589828076613884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azulene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.6388928566666663

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.940839214171298

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.35130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4,7-tetramethyl-1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035707
     RDKit          3D
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.4276    3.1677   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    2.0770   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    2.1848   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    0.8941   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    0.0493    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.7287    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.2371    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.1689    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.4372   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.2897   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3882    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.7417    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.0539    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.2506    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4098   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.8687   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    4.0139    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    3.6193   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.0926   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.0352    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.4734   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.3176    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.9779    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.5468   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.0243   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -2.5258   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -3.1823    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.5183    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -2.5905    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -0.9011    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.1775   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.0358    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.6457    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.7066    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3503   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.3837   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.5474   -1.8259 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  7  1  0
 11  5  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
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  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    HMDB0035707
HETATM    1  C1  UNL     1       0.428   3.168  -0.196  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.559   2.077  -0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.799   2.185  -0.603  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.481   0.894  -0.405  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.436   0.049   0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.313   0.729   0.355  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.954   0.237   0.930  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.161  -1.169   0.331  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.282  -1.437  -0.842  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.891  -2.290  -0.341  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.674  -1.388   0.594  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.117  -1.742   0.518  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.146  -0.054   0.175  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.427  -0.251   0.974  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.402   0.410  -1.236  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.458   2.869  -0.023  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.119   4.014   0.483  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.381   3.619  -1.229  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.217   3.093  -1.035  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.334   1.035   0.300  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.869   0.473  -1.354  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.019   0.318   2.037  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.330  -1.978   1.063  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.160  -0.547  -1.290  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.836  -2.024  -1.619  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.488  -2.526  -1.259  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.496  -3.182   0.148  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.241  -1.518   1.624  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.289  -2.591   1.244  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.792  -0.901   0.764  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.380  -2.178  -0.478  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.070  -1.036   0.527  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.136  -0.646   1.992  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.964   0.707   1.074  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.017  -0.350  -1.800  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.925   1.384  -1.226  1.00  0.00           H  
HETATM   37  H22 UNL     1       1.482   0.547  -1.826  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    6
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    6   11
CONECT    6    7
CONECT    7    8   13   22
CONECT    8    9   13   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28
CONECT   12   29   30   31
CONECT   13   14   15
CONECT   14   32   33   34
CONECT   15   35   36   37
END

HMDB0035707
     RDKit          3D
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene
 37 39  0  0  0  0  0  0  0  0999 V2000
    0.4276    3.1677   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    2.0770   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    2.1848   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    0.8941   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    0.0493    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    0.7287    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.2371    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.1689    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -1.4372   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -2.2897   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.3882    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.7417    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.0539    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.2506    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    0.4098   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    2.8687   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    4.0139    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    3.6193   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.0926   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.0352    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.4734   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.3176    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.9779    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.5468   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -2.0243   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -2.5258   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -3.1823    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.5183    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -2.5905    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921   -0.9011    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.1775   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.0358    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -0.6457    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    0.7066    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.3503   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.3837   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.5474   -1.8259 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  1  0
  6  2  1  0
 13  7  1  0
 11  5  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
  7 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6a,7a,10a)-1(5),3-Aromadendradiene	Generator
(6Α,7α,10α)-1(5),3-aromadendradiene	Generator
1(5),3-Aromadendradiene	HMDB

Chemical Formula

C₁₅H₂₂

Average Molecular Weight

202.3352

Monoisotopic Molecular Weight

202.172150704

IUPAC Name

1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azulene

Traditional Name

1,1,4,7-tetramethyl-1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azulene

CAS Registry Number

111778-06-4

SMILES

CC1CCC2C(C3=C1CC=C3C)C2(C)C

InChI Identifier

InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,9,12,14H,6-8H2,1-4H3

InChI Key

YBLUUFTVJWBMRJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Azulenes

Alternative Parents

Substituents

Azulene
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Unsaturated aliphatic hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035707)

Cellular substructure

Extracellular (HMDB: HMDB0035707)
Membrane (HMDB: HMDB0035707)

Source

Endogenous

Endogenous (HMDB: HMDB0035707)

Exogenous

Food

Food (HMDB: HMDB0035707)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035707)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035707)

Nutrient

Nutrient (HMDB: HMDB0035707)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035707)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0035707)

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	0.039 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	4.7	ALOGPS
logP	3.64	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.94	ChemAxon
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	66.35 m³·mol⁻¹	ChemAxon
Polarizability	25.59 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]+	147.304	31661259
DarkChem	[M-H]-	144.536	31661259
DeepCCS	[M+H]+	154.941	30932474
DeepCCS	[M-H]-	152.583	30932474
DeepCCS	[M-2H]-	186.447	30932474
DeepCCS	[M+Na]+	161.395	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	156.9	32859911
AllCCS	[M+Na-2H]-	157.1	32859911
AllCCS	[M+HCOO]-	157.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene	CC1CCC2C(C3=C1CC=C3C)C2(C)C	1668.5	Standard polar	33892256
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene	CC1CCC2C(C3=C1CC=C3C)C2(C)C	1407.8	Standard non polar	33892256
(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene	CC1CCC2C(C3=C1CC=C3C)C2(C)C	1453.0	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 - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cdr-2900000000-d3ea10d9b23512232ae4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 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 - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 10V, Positive-QTOF	splash10-0udi-0290000000-e7663baaa99aa4c7857c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 20V, Positive-QTOF	splash10-0udi-2980000000-d83ec2ef324f3fbf001b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 40V, Positive-QTOF	splash10-0udr-8900000000-9247b3ca5d7c7844ad17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 10V, Negative-QTOF	splash10-0udi-0090000000-89acc32263f896870bc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 20V, Negative-QTOF	splash10-0udi-0190000000-3a6ae6a68430fd244fe7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 40V, Negative-QTOF	splash10-0079-3900000000-aaba5d70d30dc2db8ddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 10V, Negative-QTOF	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 20V, Negative-QTOF	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 40V, Negative-QTOF	splash10-0002-0900000000-aec6ff6c96b0b2116295	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 10V, Positive-QTOF	splash10-0udi-1190000000-ba8f2068071b3fdc4a12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 20V, Positive-QTOF	splash10-0pdi-6930000000-83971ec513f95aeca94c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene 40V, Positive-QTOF	splash10-056u-9800000000-a506336a4554ca561845	2021-09-23	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

FDB014429

KNApSAcK ID

C00021203

Chemspider ID

35013999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13892028

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851071

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 (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene (HMDB0035707)

MOL for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

3D MOL for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

3D SDF for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

3D-SDF for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

PDB for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

3D PDB for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

SMILES for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

INCHI for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

Structure for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

3D Structure for HMDB0035707 ((6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra