MiMeDB: Showing metabocard for 1-Formyl-4-methyl-7-isopropenylazulene (MMDBc0016129)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:49:54 UTC

Update Date

2024-04-30 19:35:04 UTC

Metabolite ID

MMDBc0016129

Metabolite Identification

Common Name

1-Formyl-4-methyl-7-isopropenylazulene

Description

11,12-Dihydrolactaroviolin belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a small amount of articles have been published on 11,12-Dihydrolactaroviolin.

Structure

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

HMDB0035736
     RDKit          3D
11,12-Dihydrolactaroviolin
 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.5466   -2.9262   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.8882   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -2.3481    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -1.6364    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.3179    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    0.0756    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.0962    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.6936   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7206    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.6110   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.7039   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.1015   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.9713   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    1.2127   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.1512   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.5735   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -3.9188   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -2.9215    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -2.6089   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.4244    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.2272    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.8322    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.0174    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    2.0989    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.8710    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.4572   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1228   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    1.1636   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.7339    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    3.3810   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.7966   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -0.8088   -0.7564 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
M  END


  Mrv0541 05061308412D          

 16 17  0  0  0  0            999 V2000
    4.5208    3.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    3.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016129

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C1=CC2=C(C=O)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-10H,1-3H3

> <INCHI_KEY>
VAMFCHMEVQNLHP-UHFFFAOYSA-N

> <FORMULA>
C15H16O

> <MOLECULAR_WEIGHT>
212.2869

> <EXACT_MASS>
212.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.135619401657493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-7-(propan-2-yl)azulene-1-carbaldehyde

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.433655457333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.161115406543182

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.32419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-4-methylazulene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035736
     RDKit          3D
11,12-Dihydrolactaroviolin
 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.5466   -2.9262   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.8882   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -2.3481    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -1.6364    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.3179    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    0.0756    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.0962    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.6936   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7206    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.6110   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.7039   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.1015   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.9713   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    1.2127   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.1512   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.5735   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -3.9188   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -2.9215    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -2.6089   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.4244    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.2272    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.8322    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.0174    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    2.0989    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.8710    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.4572   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1228   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    1.1636   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.7339    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    3.3810   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.7966   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -0.8088   -0.7564 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  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       8.439   5.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.353   7.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.112   0.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.454   5.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.310   6.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.916   5.954   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.197   6.393   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   12   15                                                       
CONECT    9   13   16                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3    4   14                                                  
CONECT   12    5    8   10                                                  
CONECT   13    6    9   15                                                  
CONECT   14    7   11   15                                                  
CONECT   15    8   13   14                                                  
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0035736
HETATM    1  C1  UNL     1      -2.547  -2.926  -0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.478  -1.888  -0.059  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.243  -2.348   0.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.932  -1.636   0.588  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.230  -0.318   0.394  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.659   0.076   0.479  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.895   1.096   1.569  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.142   0.694  -0.819  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.352   0.721   0.122  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.989   0.611  -0.187  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.806   1.704  -0.488  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.413   3.101  -0.531  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.253   3.971  -0.816  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.074   1.213  -0.742  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.119  -0.151  -0.620  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.852  -0.574  -0.277  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.102  -3.919  -0.406  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.258  -2.921   0.577  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.114  -2.609  -1.205  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.210  -3.424   0.463  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.746  -2.227   1.007  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.242  -0.832   0.698  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.142   1.017   2.384  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.950   2.099   1.142  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.874   0.871   2.036  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.924   1.457  -0.627  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.653  -0.123  -1.404  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.333   1.164  -1.391  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.710   1.734   0.142  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.398   3.381  -0.317  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.965   1.797  -1.012  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.963  -0.809  -0.756  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6    9
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8   26   27   28
CONECT    9   10   10   29
CONECT   10   11   16
CONECT   11   12   14   14
CONECT   12   13   13   30
CONECT   14   15   31
CONECT   15   16   16   32
END

HMDB0035736
     RDKit          3D
11,12-Dihydrolactaroviolin
 32 33  0  0  0  0  0  0  0  0999 V2000
   -2.5466   -2.9262   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.8882   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -2.3481    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -1.6364    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.3179    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    0.0756    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.0962    1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    0.6936   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.7206    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.6110   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.7039   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.1015   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.9713   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    1.2127   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.1512   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.5735   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -3.9188   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -2.9215    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -2.6089   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.4244    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.2272    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.8322    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.0174    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    2.0989    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.8710    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.4572   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1228   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    1.1636   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.7339    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    3.3810   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.7966   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -0.8088   -0.7564 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
M  END

Synonyms

Value	Source
1-Formyl-7-isopropyl-4-methylazulene	HMDB
7-Isopropyl-4-methyl-1-azulenecarbaldehyde	HMDB

Molecular Formula

C₁₅H₁₆O

Average Mass

212.2869

Monoisotopic Mass

212.120115134

IUPAC Name

4-methyl-7-(propan-2-yl)azulene-1-carbaldehyde

Traditional Name

7-isopropyl-4-methylazulene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=O)C=CC2=C(C)C=C1

InChI Identifier

InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-10H,1-3H3

InChI Key

VAMFCHMEVQNLHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Azulene
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.89	ALOGPS
logP	4.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.32 m³·mol⁻¹	ChemAxon
Polarizability	25.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0292-0910000000-d4161b9f845064c307ea	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0290000000-aa68f8a1fcf95ed28257	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1970000000-b2074a02b007254eac94	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nb-1900000000-c6aefe240a95f64a9c4b	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-caac1842f168b20cb6fd	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0390000000-e876db5b64a8f7f31ca9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-029t-1910000000-03c4348be324087ac526	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-3ef3dd923be8365316c3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0960000000-c09cb74a83a6b2c21002	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-1900000000-eea0ebac90f3d9e3a648	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0290000000-4af45f3412249b5a546c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0950000000-75c12bfde20ec0c25762	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0900000000-820ad635dbe2952e7d2d	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	5	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Agaricus bisporus	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0035736

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014465

KNApSAcK ID

C00020420

Chemspider ID

9292496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11117364

PDB ID

Not Available

ChEBI ID

168837

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
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. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
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. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
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 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-Formyl-4-methyl-7-isopropenylazulene (MMDBc0016129)

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