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Showing metabocard for Eugenyl isovalerate (HMDB0034123)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:09 UTC
Update Date2022-03-07 02:53:59 UTC
HMDB IDHMDB0034123
Secondary Accession Numbers
  • HMDB34123
Metabolite Identification
Common NameEugenyl isovalerate
DescriptionEugenyl isovalerate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Eugenyl isovalerate is a clove and fruity tasting compound. Based on a literature review very few articles have been published on Eugenyl isovalerate.
Structure
Data?1563862514
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034123 (Eugenyl isovalerate)


  Mrv0541 05061307362D          

 18 18  0  0  0  0            999 V2000
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034123 (Eugenyl isovalerate)

HMDB0034123
     RDKit          3D
Eugenyl isovalerate
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.0391    1.8161    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    0.7419    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.4364    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    0.3580    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    1.5229    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.4699    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.3178   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.3161   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0774   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.1311    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    0.0551   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.2334    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.8322    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7946   -0.2643    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.8399   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.0158   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -3.1977   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.8170    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    2.5476    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    1.9830   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    0.0242   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    1.2018    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -0.5806    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    2.4497    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.3862    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.6809   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    1.0522   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -1.1888    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.5271    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    1.1486    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    1.7131    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -0.7554   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -0.7887    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.7546    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -3.4920    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.0358   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -3.9839   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.7265    0.1852 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  4  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END
Download

3D SDF for HMDB0034123 (Eugenyl isovalerate)


  Mrv0541 05061307362D          

 18 18  0  0  0  0            999 V2000
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034123

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3

> <INCHI_KEY>
PLUVLWUSXQCTNH-UHFFFAOYSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.812740551114082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.9535298659999993

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901945443212535

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
71.71740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034123 (Eugenyl isovalerate)

HMDB0034123
     RDKit          3D
Eugenyl isovalerate
 38 38  0  0  0  0  0  0  0  0999 V2000
    6.0391    1.8161    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    0.7419    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.4364    1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    0.3580    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    1.5229    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.4699    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.3178   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.3161   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0774   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.1311    1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    0.0551   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.2334    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.8322    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7946   -0.2643    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.8399   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.0158   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -3.1977   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.8170    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311    2.5476    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    1.9830   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    0.0242   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    1.2018    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -0.5806    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    2.4497    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.3862    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.6809   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    1.0522   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394   -1.1888    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.5271    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    1.1486    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    1.7131    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -0.7554   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -0.7887    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.7546    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -3.4920    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -3.0358   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -3.9839   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.7265    0.1852 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18  4  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END
Download

PDB for HMDB0034123 (Eugenyl isovalerate)

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      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   17                                                            
CONECT    5    1    6                                                       
CONECT    6    5   12                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   11   15                                                       
CONECT   10   12   14                                                       
CONECT   11    2    3    9                                                  
CONECT   12    6    7   10                                                  
CONECT   13    8   14   18                                                  
CONECT   14   10   13   17                                                  
CONECT   15    9   16   18                                                  
CONECT   16   15                                                            
CONECT   17    4   14                                                       
CONECT   18   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
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3D PDB for HMDB0034123 (Eugenyl isovalerate)

COMPND    HMDB0034123
HETATM    1  C1  UNL     1       6.039   1.816   0.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.274   0.742   0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.335   0.436   1.174  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.952   0.358   0.630  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.210   1.523   0.600  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.930   1.470   0.100  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.339   0.318  -0.376  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.975   0.316  -0.877  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.041   0.077  -0.029  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.768  -0.131   1.180  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.444   0.055  -0.456  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.356  -0.233   0.716  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.183   0.832   1.755  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.795  -0.264   0.250  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.099  -0.840  -0.337  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.525  -2.016  -0.812  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.299  -3.198  -0.773  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.400  -0.817   0.164  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.031   2.548   0.821  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.704   1.983  -0.806  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.308   0.024  -0.749  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.353   1.202   1.973  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.634  -0.581   1.558  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.655   2.450   0.971  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.368   2.386   0.085  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.640  -0.681  -1.278  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.744   1.052  -0.874  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.039  -1.189   1.149  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.510   0.527   2.593  1.00  0.00           H  
HETATM   30  H12 UNL     1      -5.170   1.149   2.180  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.725   1.713   1.284  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.901  -0.755  -0.733  1.00  0.00           H  
HETATM   33  H15 UNL     1      -6.369  -0.789   1.055  1.00  0.00           H  
HETATM   34  H16 UNL     1      -6.210   0.755   0.162  1.00  0.00           H  
HETATM   35  H17 UNL     1       1.450  -3.492   0.296  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.278  -3.036  -1.272  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.713  -3.984  -1.301  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.974  -1.726   0.185  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4   22   23
CONECT    4    5    5   18
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   15
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   26   27
CONECT   12   13   14   28
CONECT   13   29   30   31
CONECT   14   32   33   34
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   35   36   37
CONECT   18   38
END
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SMILES for HMDB0034123 (Eugenyl isovalerate)

COC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C1
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INCHI for HMDB0034123 (Eugenyl isovalerate)

InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Eugenyl isovaleric acidGenerator
4-Allyl-2-methoxyphenyl isovalerateHMDB
S-(3-Methylbutanoyl)-dihydrolipoamideHMDB
2-Methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoic acidGenerator
Chemical FormulaC15H20O3
Average Molecular Weight248.3175
Monoisotopic Molecular Weight248.141244506
IUPAC Name2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate
Traditional Name2-methoxy-4-(prop-2-en-1-yl)phenyl 3-methylbutanoate
CAS Registry Number61114-24-7
SMILES
COC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C1
InChI Identifier
InChI=1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3
InChI KeyPLUVLWUSXQCTNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point85.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point221.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.082 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP4.36ALOGPS
logP3.95ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity71.72 m³·mol⁻¹ChemAxon
Polarizability27.81 ųChemAxon
Number of Rings1ChemAxon
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]+160.26331661259
DarkChem[M-H]-158.52931661259
DeepCCS[M+H]+164.44730932474
DeepCCS[M-H]-162.08930932474
DeepCCS[M-2H]-194.97530932474
DeepCCS[M+Na]+170.5430932474
AllCCS[M+H]+159.232859911
AllCCS[M+H-H2O]+155.632859911
AllCCS[M+NH4]+162.532859911
AllCCS[M+Na]+163.532859911
AllCCS[M-H]-163.232859911
AllCCS[M+Na-2H]-163.532859911
AllCCS[M+HCOO]-163.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Eugenyl isovalerateCOC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C12454.6Standard polar33892256
Eugenyl isovalerateCOC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C11731.7Standard non polar33892256
Eugenyl isovalerateCOC1=C(OC(=O)CC(C)C)C=CC(CC=C)=C11755.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eugenyl isovalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btl-9720000000-f019ade62755df2b486c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eugenyl isovalerate 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 - Eugenyl isovalerate 10V, Positive-QTOFsplash10-0002-5590000000-baf2a3270b9b7611dbe42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 20V, Positive-QTOFsplash10-00kk-9720000000-b7e3c3d538c62c6abb8b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 40V, Positive-QTOFsplash10-052g-9500000000-fcbfd064f121625fc92d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 10V, Negative-QTOFsplash10-0002-2590000000-e5ee175213a6bd28b1e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 20V, Negative-QTOFsplash10-01pk-2930000000-0894d38bdfcf0eda98172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 40V, Negative-QTOFsplash10-001j-5900000000-bb6510a8fa65e06c9b732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 10V, Positive-QTOFsplash10-0002-1490000000-981f056a9adf136263ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 20V, Positive-QTOFsplash10-000x-8900000000-0e146cf34dd70bc96d052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 40V, Positive-QTOFsplash10-0006-8900000000-679127fa8130ff59e3922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 10V, Negative-QTOFsplash10-0002-0590000000-d8bdb8b9686ee3e1639c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 20V, Negative-QTOFsplash10-000t-5940000000-d9024515e4dd66957f3d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eugenyl isovalerate 40V, Negative-QTOFsplash10-00ke-9330000000-48bfea824252045092632021-09-25Wishart 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 IDFDB012394
KNApSAcK IDNot Available
Chemspider ID2342161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3085213
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1476571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .