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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:44 UTC

Update Date

2022-03-07 02:52:32 UTC

HMDB ID

HMDB0030431

Secondary Accession Numbers

HMDB30431

Metabolite Identification

Common Name

Linalyl benzoate

Description

Linalyl benzoate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Linalyl benzoate.

Structure

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

HMDB0030431
     RDKit          3D
Linalyl benzoate
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.9649   -2.0242   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -1.0688   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.6465   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.8650    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.5667   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.7681   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.1986   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.1748    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    1.5956    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -0.8455    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.4848    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.3790   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.0732   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.5395    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.1623    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    0.0362    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    0.9377    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    1.6422   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.4341   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -2.4991   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -2.4059   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.6726   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.5675    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.4890    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.5743   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.7372    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    1.4554   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.8692   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    1.7870   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.2419   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.7256    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    2.0017    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.2548    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.8748    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -0.7895    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -0.7059    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.8671    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240   -0.4989    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838    1.1255    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    2.3560   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.0226   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061305132D          

 19 19  0  0  0  0            999 V2000
    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030431

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3

> <INCHI_KEY>
BTJXBZZBBNNTOV-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.817851936319958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl benzoate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.142792301333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.914508619485942

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
80.0286

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030431
     RDKit          3D
Linalyl benzoate
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.9649   -2.0242   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -1.0688   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.6465   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.8650    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.5667   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.7681   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.1986   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.1748    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    1.5956    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -0.8455    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.4848    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.3790   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.0732   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.5395    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.1623    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    0.0362    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    0.9377    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    1.6422   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.4341   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -2.4991   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -2.4059   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.6726   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.5675    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.4890    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.5743   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.7372    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    1.4554   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.8692   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    1.7870   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.2419   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.7256    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    2.0017    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.2548    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.8748    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -0.7895    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -0.7059    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.8671    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240   -0.4989    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838    1.1255    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    2.3560   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.0226   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  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       2.310   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   17                                                            
CONECT    5    1   17                                                       
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   15                                                       
CONECT   13    9   17                                                       
CONECT   14    2    3   10                                                  
CONECT   15   11   12   16                                                  
CONECT   16   15   18   19                                                  
CONECT   17    4    5   13   19                                             
CONECT   18   16                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0030431
HETATM    1  C1  UNL     1      -0.965  -2.024  -2.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.063  -1.069  -1.838  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.157  -0.647  -0.438  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.665  -1.865   0.304  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.915   0.567  -0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.285   0.768  -0.663  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.272  -0.199  -0.128  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.292   0.175   0.649  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.478   1.596   1.012  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.227  -0.846   1.139  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.189  -0.485   0.083  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.111   0.379  -0.447  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.788   1.073  -1.442  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.456   0.540   0.082  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.925  -0.162   1.164  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.223   0.036   1.623  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.051   0.938   0.998  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.595   1.642  -0.080  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.302   1.434  -0.525  1.00  0.00           C  
HETATM   20  H1  UNL     1      -1.535  -2.499  -1.249  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.199  -2.406  -3.053  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.439  -0.673  -2.699  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.369  -1.567   1.101  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.169  -2.489   0.716  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.224  -2.574  -0.366  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.937   0.737   0.924  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.285   1.455  -0.529  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.427   0.869  -1.760  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.621   1.787  -0.289  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.156  -1.242  -0.398  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.410   1.726   1.581  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.660   2.002   1.638  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.565   2.255   0.116  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.855  -1.875   1.001  1.00  0.00           H  
HETATM   35  H16 UNL     1       6.219  -0.790   0.653  1.00  0.00           H  
HETATM   36  H17 UNL     1       5.310  -0.706   2.253  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.294  -0.867   1.662  1.00  0.00           H  
HETATM   38  H19 UNL     1      -5.624  -0.499   2.471  1.00  0.00           H  
HETATM   39  H20 UNL     1      -7.084   1.125   1.328  1.00  0.00           H  
HETATM   40  H21 UNL     1      -6.221   2.356  -0.590  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.976   2.023  -1.396  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    5   11
CONECT    4   23   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8    8   30
CONECT    8    9   10
CONECT    9   31   32   33
CONECT   10   34   35   36
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   41
END

HMDB0030431
     RDKit          3D
Linalyl benzoate
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.9649   -2.0242   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -1.0688   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.6465   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.8650    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.5667   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    0.7681   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.1986   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.1748    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    1.5956    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -0.8455    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.4848    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.3790   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    1.0732   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.5395    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.1623    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    0.0362    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0507    0.9377    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947    1.6422   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    1.4341   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -2.4991   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -2.4059   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.6726   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -1.5675    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.4890    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -2.5743   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    0.7372    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    1.4554   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.8692   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    1.7870   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.2419   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    1.7256    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    2.0017    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.2548    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -1.8748    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -0.7895    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -0.7059    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -0.8671    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240   -0.4989    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838    1.1255    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    2.3560   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.0226   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Linalyl benzoic acid	Generator
1, 6-Octadien-3-ol, 3,7-dimethyl-, benzoate	HMDB
1,5-Dimethyl-1-vinyl-4-hexen-1-yl benzoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-benzoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, benzoate	HMDB
3,7-Dimethyl-1, 6-octadien-3-yl benzoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl benzoate	HMDB, MeSH
4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, benzoate	HMDB
Benzoic acid linalool ester	HMDB
Benzoic acid, linalyl ester	HMDB
FEMA 2638	HMDB
Linalol benzoate	HMDB
Linalool, benzoate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl benzoic acid	Generator
Linalyl benzoate	MeSH

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.3554

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl benzoate

Traditional Name

3,7-dimethylocta-1,6-dien-3-yl benzoate

CAS Registry Number

126-64-7

SMILES

CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C

InChI Identifier

InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3

InChI Key

BTJXBZZBBNNTOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0030431)
Cell membrane (HMDB: HMDB0030431)

Cellular substructure

Extracellular (HMDB: HMDB0030431)
Membrane (HMDB: HMDB0030431)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030431)

Source

Endogenous

Endogenous (HMDB: HMDB0030431)

Plant

Plant (HMDB: HMDB0030431)

Animal

Animal (HMDB: HMDB0030431)

Exogenous

Food

Food (HMDB: HMDB0030431)

Vegetable

Mushroom

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030431)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030431)

Cellular process

Cell signaling (HMDB: HMDB0030431)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030431)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030431)

Nutrient

Nutrient (HMDB: HMDB0030431)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030431)

Emulsifier (HMDB: HMDB0030431)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	263.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.22 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.745 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	5.18	ALOGPS
logP	5.14	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.03 m³·mol⁻¹	ChemAxon
Polarizability	29.82 Å³	ChemAxon
Number of Rings	1	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]+	160.591	31661259
DarkChem	[M-H]-	158.601	31661259
DeepCCS	[M+H]+	165.237	30932474
DeepCCS	[M-H]-	162.879	30932474
DeepCCS	[M-2H]-	195.782	30932474
DeepCCS	[M+Na]+	171.33	30932474
AllCCS	[M+H]+	162.7	32859911
AllCCS	[M+H-H2O]+	159.2	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	166.9	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalyl benzoate	CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C	2372.6	Standard polar	33892256
Linalyl benzoate	CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C	1812.0	Standard non polar	33892256
Linalyl benzoate	CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C	1812.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7900000000-375de28337d684e19d90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl benzoate 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 - Linalyl benzoate 10V, Negative-QTOF	splash10-0a4i-1190000000-ccda9ae5834ba61f7454	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 20V, Negative-QTOF	splash10-0adi-4690000000-f8e9fc0edcdd2fdd202c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 40V, Negative-QTOF	splash10-00b9-9600000000-0b2ec56d26935ebed5f9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 10V, Negative-QTOF	splash10-0a4i-0290000000-b9fe33ff34f6bee23a6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 20V, Negative-QTOF	splash10-05di-7920000000-f4c13ce75c2b6a7c8d33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 40V, Negative-QTOF	splash10-004i-9100000000-338632a88bf5cb787827	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 10V, Positive-QTOF	splash10-0a4i-1290000000-1f598b6813859e7b94f4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 20V, Positive-QTOF	splash10-0ktr-9750000000-3510d069a0304ccf635c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 40V, Positive-QTOF	splash10-0gb9-9100000000-bafc2ee38be513450967	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 10V, Positive-QTOF	splash10-0a59-8900000000-a4624371fb33b534988d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 20V, Positive-QTOF	splash10-0a4i-9700000000-0a9b69494f31f726a5bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl benzoate 40V, Positive-QTOF	splash10-056u-9200000000-5fd20713670ce067ecca	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002295

KNApSAcK ID

C00051281

Chemspider ID

29086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31353

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1030541

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 Linalyl benzoate (HMDB0030431)

MOL for HMDB0030431 (Linalyl benzoate)

3D MOL for HMDB0030431 (Linalyl benzoate)

3D SDF for HMDB0030431 (Linalyl benzoate)

3D-SDF for HMDB0030431 (Linalyl benzoate)

PDB for HMDB0030431 (Linalyl benzoate)

3D PDB for HMDB0030431 (Linalyl benzoate)

SMILES for HMDB0030431 (Linalyl benzoate)

INCHI for HMDB0030431 (Linalyl benzoate)

Structure for HMDB0030431 (Linalyl benzoate)

3D Structure for HMDB0030431 (Linalyl benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra