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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:26:43 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038162

Secondary Accession Numbers

HMDB38162

Metabolite Identification

Common Name

Lactarazulene

Description

Lactarazulene 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 Lactarazulene.

Structure

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

HMDB0038162
     RDKit          3D
Lactarazulene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.7560   -0.4254   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.3535   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.7173    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.0277   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.2108   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.1484   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -1.9067   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -3.0851   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.7196    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.5152    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.8049    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    1.4472    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    2.8736    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.5629    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    0.8376   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.0908   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.3893   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.8070    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    2.4848   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    1.6886    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.4364   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -3.1522   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.9771   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -2.9278    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -3.1015   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.3087    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.2507    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    3.4293    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    3.3162    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.9893    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    1.8601    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  4  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061310162D          

 15 16  0  0  0  0            999 V2000
    3.4036    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    3.0665    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
    0.7017    3.2532    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
    0.4717    1.8011    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
    0.9566    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
    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
    0.9566    2.4686    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
    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
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038162

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-9H,1H2,2-4H3

> <INCHI_KEY>
KFLXZUPIDNPCSD-UHFFFAOYSA-N

> <FORMULA>
C15H16

> <MOLECULAR_WEIGHT>
196.2875

> <EXACT_MASS>
196.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.365265132342607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl-7-(prop-1-en-2-yl)azulene

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.025662024333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.55890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl-7-(prop-1-en-2-yl)azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038162
     RDKit          3D
Lactarazulene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.7560   -0.4254   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.3535   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.7173    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.0277   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.2108   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.1484   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -1.9067   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -3.0851   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.7196    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.5152    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.8049    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    1.4472    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    2.8736    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.5629    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    0.8376   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.0908   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.3893   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.8070    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    2.4848   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    1.6886    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.4364   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -3.1522   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.9771   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -2.9278    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -3.1015   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.3087    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.2507    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    3.4293    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    3.3162    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.9893    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    1.8601    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  4  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  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       6.353   7.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.439   5.724   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       1.310   6.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.956   1.975   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       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.454   5.092   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       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.956   4.750   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
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9   13   15                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    5   14                                                  
CONECT   12    4    6   15                                                  
CONECT   13    7    9   10                                                  
CONECT   14    8   11   15                                                  
CONECT   15    9   12   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0038162
HETATM    1  C1  UNL     1      -3.756  -0.425  -0.738  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.761   0.353  -0.405  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.018   1.717   0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.393  -0.028  -0.600  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.141  -1.211  -1.263  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.131  -2.148  -1.025  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.065  -1.907  -0.370  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.945  -3.085  -0.105  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.591  -0.720   0.090  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.892  -0.515   0.519  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.027   0.805   0.900  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.805   1.447   0.714  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.506   2.874   0.998  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.887   0.563   0.219  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.443   0.838  -0.094  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.763  -0.091  -0.577  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.584  -1.389  -1.164  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.091   1.807   0.371  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.600   2.485  -0.479  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.451   1.689   1.180  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.816  -1.436  -2.072  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.298  -3.152  -1.386  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.283  -3.977  -0.119  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.433  -2.928   0.866  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.720  -3.102  -0.888  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.627  -1.309   0.525  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.938   1.251   1.279  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.444   3.429   1.077  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.829   3.316   0.254  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.989   2.989   1.991  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.732   1.860   0.096  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   23   24   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   28   29   30
CONECT   14   15   15
CONECT   15   31
END

HMDB0038162
     RDKit          3D
Lactarazulene
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.7560   -0.4254   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.3535   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.7173    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.0277   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.2108   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.1484   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -1.9067   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -3.0851   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.7196    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.5152    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.8049    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049    1.4472    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    2.8736    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.5629    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    0.8376   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.0908   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.3893   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    1.8070    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    2.4848   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    1.6886    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.4364   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -3.1522   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -3.9771   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -2.9278    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -3.1015   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.3087    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.2507    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    3.4293    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    3.3162    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.9893    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    1.8601    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  4  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Dimethyl-7-(1-methylethenyl)-azulene	HMDB
7-Isopropenyl-1,4-dimethyl-azulene	HMDB
7-Isopropenyl-1,4-dimethylazulene	HMDB

Chemical Formula

C₁₅H₁₆

Average Molecular Weight

196.2875

Monoisotopic Molecular Weight

196.125200512

IUPAC Name

1,4-dimethyl-7-(prop-1-en-2-yl)azulene

Traditional Name

1,4-dimethyl-7-(prop-1-en-2-yl)azulene

CAS Registry Number

489-85-0

SMILES

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

InChI Identifier

InChI=1S/C15H16/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-9H,1H2,2-4H3

InChI Key

KFLXZUPIDNPCSD-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
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038162)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038162)

Source

Endogenous

Endogenous (HMDB: HMDB0038162)

Plant

Plant (HMDB: HMDB0038162)

Animal

Animal (HMDB: HMDB0038162)

Exogenous

Food

Food (HMDB: HMDB0038162)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038162)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038162)

Cellular process

Cell signaling (HMDB: HMDB0038162)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038162)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038162)

Nutrient

Nutrient (HMDB: HMDB0038162)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038162)

Emulsifier (HMDB: HMDB0038162)

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	0.12 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	0.15 g/L	ALOGPS
logP	4.69	ALOGPS
logP	5.03	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.56 m³·mol⁻¹	ChemAxon
Polarizability	24.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	147.795	31661259
DarkChem	[M-H]-	143.557	31661259
DeepCCS	[M+H]+	151.356	30932474
DeepCCS	[M-H]-	148.961	30932474
DeepCCS	[M-2H]-	182.076	30932474
DeepCCS	[M+Na]+	157.392	30932474
AllCCS	[M+H]+	138.2	32859911
AllCCS	[M+H-H2O]+	133.9	32859911
AllCCS	[M+NH4]+	142.3	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	144.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lactarazulene	CC(=C)C1=CC2=C(C)C=CC2=C(C)C=C1	2449.2	Standard polar	33892256
Lactarazulene	CC(=C)C1=CC2=C(C)C=CC2=C(C)C=C1	1758.8	Standard non polar	33892256
Lactarazulene	CC(=C)C1=CC2=C(C)C=CC2=C(C)C=C1	1858.9	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 - Lactarazulene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ls-1900000000-8f243f17a258c01ccba1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactarazulene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactarazulene 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 - Lactarazulene 10V, Positive-QTOF	splash10-0002-0900000000-aac5979e0f94f6a67b1d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 20V, Positive-QTOF	splash10-0002-0900000000-1f6103f889688aba30f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 40V, Positive-QTOF	splash10-00lr-1900000000-c701c7f93242627e085d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 10V, Negative-QTOF	splash10-0002-0900000000-a024bfd9872479a559fb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 20V, Negative-QTOF	splash10-0002-0900000000-622f9fac973497bec1f6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 40V, Negative-QTOF	splash10-00os-1900000000-a56903b38c1789e4fbc9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 10V, Negative-QTOF	splash10-0002-0900000000-34815be38f56fcadbde7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 20V, Negative-QTOF	splash10-0002-0900000000-34815be38f56fcadbde7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 40V, Negative-QTOF	splash10-004i-0900000000-8cc5c982ffa07df345e0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 10V, Positive-QTOF	splash10-0002-0900000000-08192c72393601482c58	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 20V, Positive-QTOF	splash10-0002-0900000000-b5364d2a2d4e8027b747	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactarazulene 40V, Positive-QTOF	splash10-0fbc-6900000000-bdc3980de6f10b99cb36	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017392

KNApSAcK ID

C00020360

Chemspider ID

2340773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1560161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. 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 Lactarazulene (HMDB0038162)

MOL for HMDB0038162 (Lactarazulene)

3D MOL for HMDB0038162 (Lactarazulene)

3D SDF for HMDB0038162 (Lactarazulene)

3D-SDF for HMDB0038162 (Lactarazulene)

PDB for HMDB0038162 (Lactarazulene)

3D PDB for HMDB0038162 (Lactarazulene)

SMILES for HMDB0038162 (Lactarazulene)

INCHI for HMDB0038162 (Lactarazulene)

Structure for HMDB0038162 (Lactarazulene)

3D Structure for HMDB0038162 (Lactarazulene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra