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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:56:34 UTC

Update Date

2023-02-21 17:24:57 UTC

HMDB ID

HMDB0035896

Secondary Accession Numbers

HMDB35896

Metabolite Identification

Common Name

Lactaroviolin

Description

Lactaroviolin 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 Lactaroviolin.

Structure

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

HMDB0035896
     RDKit          3D
Lactaroviolin
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0723    1.4725    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.2685    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.7564    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.0479    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.3752    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -2.0373    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.6091    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.6274   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.3321   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.1058   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.4629   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.9350   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    3.2992   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    4.1828   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8615   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.9507    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    1.6945   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.3068   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.4090    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.7110    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.9509    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -1.9565    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -3.0145    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.4357    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.6498    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.5901   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -0.5704   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    2.0534   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    3.5504   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.9293    0.6901 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
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16  4  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv0541 05061308472D          

 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  2  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>
HMDB0035896

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3

> <INCHI_KEY>
PUEUPUYRYIOTKZ-UHFFFAOYSA-N

> <FORMULA>
C15H14O

> <MOLECULAR_WEIGHT>
210.2711

> <EXACT_MASS>
210.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.44646538147382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.224742979666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.161292429838017

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.1017

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactaroviolin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035896
     RDKit          3D
Lactaroviolin
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0723    1.4725    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.2685    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.7564    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.0479    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.3752    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -2.0373    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.6091    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.6274   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.3321   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.1058   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.4629   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.9350   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    3.2992   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    4.1828   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8615   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.9507    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    1.6945   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.3068   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.4090    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.7110    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.9509    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -1.9565    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -3.0145    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.4357    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.6498    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.5901   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -0.5704   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    2.0534   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    3.5504   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.9293    0.6901 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
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16  4  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  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    HMDB0035896
HETATM    1  C1  UNL     1       3.072   1.472   0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.715   0.268   0.365  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.750  -0.756   0.617  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.311  -0.048   0.511  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.984  -1.375   0.801  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.240  -2.037   0.721  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.406  -1.609   0.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.451  -2.627  -0.139  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.766  -0.332  -0.249  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.927   0.106  -0.796  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.870   1.463  -1.028  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.636   1.935  -0.623  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.159   3.299  -0.689  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.907   4.183  -1.154  1.00  0.00           O  
HETATM   15  C14 UNL     1      -0.919   0.862  -0.134  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.373   0.951   0.366  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.149   1.694  -0.093  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.433   2.307  -0.208  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.736  -0.409   0.216  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.544  -1.711   0.058  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.873  -0.951   1.711  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.830  -1.956   1.137  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.306  -3.015   1.170  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.351  -2.436   0.492  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.099  -3.650   0.129  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.794  -2.590  -1.202  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.771  -0.570  -1.006  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.689   2.053  -1.467  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.180   3.550  -0.344  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.699   1.929   0.690  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5    5   16
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   24   25   26
CONECT    9   10   10   15
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   15
CONECT   13   14   14   29
CONECT   15   16   16
CONECT   16   30
END

HMDB0035896
     RDKit          3D
Lactaroviolin
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0723    1.4725    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    0.2685    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.7564    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.0479    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.3752    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -2.0373    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.6091    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -2.6274   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.3321   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.1058   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698    1.4629   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.9350   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    3.2992   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    4.1828   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8615   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.9507    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    1.6945   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.3068   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361   -0.4090    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.7110    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -0.9509    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -1.9565    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -3.0145    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.4357    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.6498    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.5901   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -0.5704   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    2.0534   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    3.5504   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.9293    0.6901 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
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16  4  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5,7,9,11-Guaiahexaen-15-al	HMDB
1-Azulenecarboxaldehyde, 7-isopropenyl-4-methyl- (8ci)	HMDB
1-Formyl-7-isopropenyl-4-methylazulene	HMDB
4-Methyl-7-(1-methylethenyl)-1-azulenecarboxaldehyde	HMDB
7-Isopropenyl-4-methyl-1-azulenecarboxaldehyde	HMDB
Delicial	HMDB
Lactaroviloin	HMDB

Chemical Formula

C₁₅H₁₄O

Average Molecular Weight

210.2711

Monoisotopic Molecular Weight

210.10446507

IUPAC Name

4-methyl-7-(prop-1-en-2-yl)azulene-1-carbaldehyde

Traditional Name

lactaroviolin

CAS Registry Number

85-33-6

SMILES

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

InChI Identifier

InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3

InChI Key

PUEUPUYRYIOTKZ-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

sesquiterpenoid (CHEBI:6350 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035896)

Source

Endogenous

Endogenous (HMDB: HMDB0035896)

Plant

Plant (HMDB: HMDB0035896)

Animal

Animal (HMDB: HMDB0035896)

Exogenous

Food

Food (HMDB: HMDB0035896)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035896)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035896)

Lipid metabolism pathway (HMDB: HMDB0035896)

Cellular process

Cell signaling (HMDB: HMDB0035896)

Biochemical process

Lipid transport (HMDB: HMDB0035896)

Role

Biological role

Energy source (HMDB: HMDB0035896)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035896)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	58 °C	Not Available
Boiling Point	363.73 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.62 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.947 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.52	ALOGPS
logP	4.22	ChemAxon
logS	-3.2	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	68.1 m³·mol⁻¹	ChemAxon
Polarizability	24.45 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.455	31661259
DarkChem	[M-H]-	147.399	31661259
DeepCCS	[M+H]+	154.222	30932474
DeepCCS	[M-H]-	151.826	30932474
DeepCCS	[M-2H]-	184.767	30932474
DeepCCS	[M+Na]+	160.208	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lactaroviolin	CC(=C)C1=CC2=C(C=O)C=CC2=C(C)C=C1	2826.9	Standard polar	33892256
Lactaroviolin	CC(=C)C1=CC2=C(C=O)C=CC2=C(C)C=C1	1924.7	Standard non polar	33892256
Lactaroviolin	CC(=C)C1=CC2=C(C=O)C=CC2=C(C)C=C1	2104.8	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 - Lactaroviolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qd-1920000000-16c0eca55a6224baa8c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lactaroviolin 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 - Lactaroviolin 10V, Positive-QTOF	splash10-03di-0390000000-3d5426f3db2bcc6c115b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 20V, Positive-QTOF	splash10-03di-0960000000-04d1e58932a97eb4ec69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 40V, Positive-QTOF	splash10-000x-0900000000-72f015ca4cd490fc9735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 10V, Negative-QTOF	splash10-0a4i-0090000000-4923a8cfa0965ec2e33f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 20V, Negative-QTOF	splash10-0a4i-0290000000-eb9de3b7b5bc00c760a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 40V, Negative-QTOF	splash10-052f-1910000000-c7480c5b7810ad86393f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 10V, Negative-QTOF	splash10-0a4i-0490000000-93c7570c92cfef02398d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 20V, Negative-QTOF	splash10-0a59-0890000000-5fa1cfa144e13da356d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 40V, Negative-QTOF	splash10-014l-0900000000-78efc9ebbc6b737c727d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 10V, Positive-QTOF	splash10-03di-0090000000-c08e33f65870a842511b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 20V, Positive-QTOF	splash10-03dl-0690000000-292377ae3ead12f2aac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lactaroviolin 40V, Positive-QTOF	splash10-014i-1910000000-bf3f1cadcebe742c40e6	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123595

PDB ID

Not Available

ChEBI ID

6350

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1498241

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 Lactaroviolin (HMDB0035896)

MOL for HMDB0035896 (Lactaroviolin)

3D MOL for HMDB0035896 (Lactaroviolin)

3D SDF for HMDB0035896 (Lactaroviolin)

3D-SDF for HMDB0035896 (Lactaroviolin)

PDB for HMDB0035896 (Lactaroviolin)

3D PDB for HMDB0035896 (Lactaroviolin)

SMILES for HMDB0035896 (Lactaroviolin)

INCHI for HMDB0035896 (Lactaroviolin)

Structure for HMDB0035896 (Lactaroviolin)

3D Structure for HMDB0035896 (Lactaroviolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra