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Showing metabocard for Lactarofulvene (HMDB0038163)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:26:46 UTC
Update Date2022-03-07 02:55:39 UTC
HMDB IDHMDB0038163
Secondary Accession Numbers
  • HMDB38163
Metabolite Identification
Common NameLactarofulvene
DescriptionLactarofulvene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Lactarofulvene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038163 (Lactarofulvene)


  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  1  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  2  0  0  0  0
 12  4  2  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  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0038163 (Lactarofulvene)

HMDB0038163
     RDKit          3D
Lactarofulvene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.4219   -1.3018    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.3425    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.9313    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.3778    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.7080    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.9554   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.0443   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.6871   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.0071   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    2.2694   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    3.4335   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.4107   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.1895   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -2.0748   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -1.6063   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -2.2646    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.1465    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.7263    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.8302    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.0794    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    1.5506    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.1467   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    2.7507   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.5162   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    4.3277   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.8344   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -3.2586   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -2.1142    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -3.1680   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.4430   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.4314   -1.5960 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
  8  9  2  0
  9 10  1  0
 10 11  2  3
  7 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  4  1  0
 10  6  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
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END
Download

3D SDF for HMDB0038163 (Lactarofulvene)


  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  1  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  2  0  0  0  0
 12  4  2  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  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038163

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1=CC2=C(C=CC2=C)C(C)=CC1

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

> <INCHI_KEY>
YYIAVHDWWCIAMQ-UHFFFAOYSA-N

> <FORMULA>
C15H16

> <MOLECULAR_WEIGHT>
196.2875

> <EXACT_MASS>
196.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.90422366052531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-1-methylidene-7-(prop-1-en-2-yl)-1,6-dihydroazulene

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
2.941897113

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.85340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1-methylidene-7-(prop-1-en-2-yl)-6H-azulene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038163 (Lactarofulvene)

HMDB0038163
     RDKit          3D
Lactarofulvene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.4219   -1.3018    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.3425    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.9313    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.3778    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    0.7080    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.9554   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.0443   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.6871   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.0071   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    2.2694   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    3.4335   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.4107   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.1895   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -2.0748   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -1.6063   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -2.2646    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.1465    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    1.7263    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.8302    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.0794    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    1.5506    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.1467   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    2.7507   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.5162   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    4.3277   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -1.8344   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -3.2586   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -2.1142    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -3.1680   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.4430   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.4314   -1.5960 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
  8  9  2  0
  9 10  1  0
 10 11  2  3
  7 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  4  1  0
 10  6  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
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END
Download

PDB for HMDB0038163 (Lactarofulvene)

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
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3D PDB for HMDB0038163 (Lactarofulvene)

COMPND    HMDB0038163
HETATM    1  C1  UNL     1       3.422  -1.302   1.098  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.529  -0.343   1.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.810   0.931   1.793  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.286  -0.378   0.266  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.529   0.708   0.324  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.751   0.955  -0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.660   0.044  -0.676  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.814   0.687  -1.276  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.591   2.007  -1.277  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.272   2.269  -0.672  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.670   3.433  -0.480  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.482  -1.411  -0.472  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.734  -2.189  -0.364  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.355  -2.075  -0.397  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.039  -1.606  -0.492  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.397  -2.265   0.626  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.332  -1.146   1.716  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.882   1.726   1.030  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.748   0.830   2.383  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.994   1.079   2.522  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.887   1.551   0.917  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.676   0.147  -1.639  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.253   2.751  -1.653  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.304   3.516  -0.022  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.197   4.328  -0.803  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.451  -1.834  -1.142  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.553  -3.259  -0.581  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.177  -2.114   0.646  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.487  -3.168  -0.236  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.739  -2.443  -0.245  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.225  -1.431  -1.596  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   10
CONECT    7    8   12
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11
CONECT   11   24   25
CONECT   12   13   14   14
CONECT   13   26   27   28
CONECT   14   15   29
CONECT   15   30   31
END
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SMILES for HMDB0038163 (Lactarofulvene)

CC(=C)C1=CC2=C(C=CC2=C)C(C)=CC1
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INCHI for HMDB0038163 (Lactarofulvene)

InChI=1S/C15H16/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-6,8-9H,1,4,7H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,6-dihydro-4-Methyl-1-methylene-7-(1-methylethenyl)azuleneHMDB
1,6-dihydro-7-Isopropenyl-4-methyl-1-methyleneazulene, 8ciHMDB
Chemical FormulaC15H16
Average Molecular Weight196.2875
Monoisotopic Molecular Weight196.125200512
IUPAC Name4-methyl-1-methylidene-7-(prop-1-en-2-yl)-1,6-dihydroazulene
Traditional Name4-methyl-1-methylidene-7-(prop-1-en-2-yl)-6H-azulene
CAS Registry Number18454-60-9
SMILES
CC(=C)C1=CC2=C(C=CC2=C)C(C)=CC1
InChI Identifier
InChI=1S/C15H16/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-6,8-9H,1,4,7H2,2-3H3
InChI KeyYYIAVHDWWCIAMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Azulene
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.051 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP4.86ALOGPS
logP2.94ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.85 m³·mol⁻¹ChemAxon
Polarizability23.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.56731661259
DarkChem[M-H]-144.43331661259
DeepCCS[M+H]+148.030932474
DeepCCS[M-H]-145.60530932474
DeepCCS[M-2H]-178.99730932474
DeepCCS[M+Na]+154.03930932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+136.732859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-147.732859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-147.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LactarofulveneCC(=C)C1=CC2=C(C=CC2=C)C(C)=CC12497.9Standard polar33892256
LactarofulveneCC(=C)C1=CC2=C(C=CC2=C)C(C)=CC11634.6Standard non polar33892256
LactarofulveneCC(=C)C1=CC2=C(C=CC2=C)C(C)=CC11662.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lactarofulvene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-f2200d4f81f9344a40902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lactarofulvene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 10V, Positive-QTOFsplash10-0002-0900000000-bd8200f37eb1fc0f560f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 20V, Positive-QTOFsplash10-0002-1900000000-7248bfbfa5c8a83920ea2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 40V, Positive-QTOFsplash10-0uxr-9700000000-e4e588fccb3f4e08b2f52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 10V, Negative-QTOFsplash10-0002-0900000000-8ed08d1d5c006391deba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 20V, Negative-QTOFsplash10-0002-0900000000-012864ae7b725860e47e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 40V, Negative-QTOFsplash10-00or-1900000000-55433128428479f0b4212015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 10V, Negative-QTOFsplash10-0002-0900000000-34815be38f56fcadbde72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 20V, Negative-QTOFsplash10-0002-0900000000-34815be38f56fcadbde72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 40V, Negative-QTOFsplash10-004m-0900000000-46b6f1ad017fdda1877a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 10V, Positive-QTOFsplash10-0002-0900000000-a7272b851939471418222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 20V, Positive-QTOFsplash10-0002-0900000000-df1c74be0fee025e7d8e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactarofulvene 40V, Positive-QTOFsplash10-0561-1900000000-9b56c9d0b5b3b719348c2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017393
KNApSAcK IDC00020424
Chemspider ID30777237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304930
PDB IDNot Available
ChEBI ID173541
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1866111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.