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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:19 UTC

Update Date

2023-02-21 17:21:57 UTC

HMDB ID

HMDB0032348

Secondary Accession Numbers

HMDB32348

Metabolite Identification

Common Name

Isoeugenyl acetate

Description

Isoeugenyl acetate, also known as acetylated isoeugenol, 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. Based on a literature review a significant number of articles have been published on Isoeugenyl acetate.

Structure

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

HMDB0032348
     RDKit          3D
Isoeugenyl acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -5.1743    0.4156    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.1290    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.4232   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.0202   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.0625    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.4709    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -0.8233    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.2283    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -0.7338    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.1779    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.1526    1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.2239   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.8404   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.9201   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.6017   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.3933   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    0.6395    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    1.2768   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -0.9483    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.2719   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.6015    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.3048    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -1.3085    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -2.1368    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -0.4662    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    2.3916   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    1.5764   -3.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.6494   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.4222   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061306282D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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   -1.6500    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
    1.4289    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    1.2375    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032348

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+

> <INCHI_KEY>
IUSBVFZKQJGVEP-SNAWJCMRSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.357239940447712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.546172587333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903102291970796

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
59.01340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032348
     RDKit          3D
Isoeugenyl acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -5.1743    0.4156    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.1290    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.4232   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.0202   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.0625    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.4709    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -0.8233    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.2283    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -0.7338    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.1779    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.1526    1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.2239   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.8404   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.9201   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.6017   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.3933   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    0.6395    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    1.2768   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -0.9483    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.2719   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.6015    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.3048    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -1.3085    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -2.1368    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -0.4662    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    2.3916   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    1.5764   -3.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.6494   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.4222   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   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  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9    2   13   15                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7   12   15                                                  
CONECT   12    8   11   14                                                  
CONECT   13    9                                                            
CONECT   14    3   12                                                       
CONECT   15    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0032348
HETATM    1  C1  UNL     1      -5.174   0.416   0.349  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.812  -0.129   0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.823   0.423  -0.134  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.438  -0.020  -0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.069  -1.062   0.767  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.271  -1.471   0.840  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.231  -0.823   0.098  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.553  -1.228   0.173  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.472  -0.734   1.070  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.884  -1.178   1.137  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.064   0.153   1.876  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.883   0.224  -0.717  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.889   0.840  -1.442  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.524   1.920  -2.281  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.440   0.602  -0.768  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.789  -0.393  -0.139  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.585   0.640   1.361  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.190   1.277  -0.322  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.641  -0.948   1.192  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.005   1.272  -0.815  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.783  -1.602   1.367  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.557  -2.305   1.487  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.202  -1.308   2.191  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.981  -2.137   0.581  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.580  -0.466   0.653  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.487   2.392  -2.605  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.038   1.576  -3.224  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.860   2.649  -1.783  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.725   1.422  -1.404  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   19
CONECT    3    4   20
CONECT    4    5    5   15
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   12
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   23   24   25
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   26   27   28
CONECT   15   29
END

HMDB0032348
     RDKit          3D
Isoeugenyl acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -5.1743    0.4156    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -0.1290    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.4232   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.0202   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -1.0625    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.4709    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -0.8233    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.2283    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -0.7338    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.1779    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    0.1526    1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.2239   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.8404   -1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.9201   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    0.6017   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.3933   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854    0.6395    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1901    1.2768   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409   -0.9483    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.2719   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.6015    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.3048    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -1.3085    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -2.1368    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -0.4662    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    2.3916   -2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    1.5764   -3.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.6494   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.4222   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-Isoeugenyl acetate	ChEBI
Acetylated isoeugenol	ChEBI
trans-Isoeugenol acetate	ChEBI
(e)-Isoeugenyl acetic acid	Generator
trans-Isoeugenol acetic acid	Generator
Isoeugenyl acetic acid	Generator
2-Methoxy-4-(1-propenyl)phenyl acetate	HMDB
2-Methoxy-4-prop-1-enylphenyl acetate	HMDB
2-Methoxy-4-propenylphenyl acetate	HMDB
4-Acetoxy-3-methoxy-1-(1-propen-1-yl)benzene	HMDB
4-Acetoxy-3-methoxy-1-propenylbenzene	HMDB
Acetisoeugenol	HMDB
Acetyl isoeugenol	HMDB
Acetylisoeugenol	HMDB
Isoeugenol, acetate	HMDB
Isoeugenylacetate	HMDB
Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate	HMDB
Phenol, 2-methoxy-4-(1-propenyl)-, acetate	HMDB
Phenol, 2-methoxy-4-propenyl-, acetate	HMDB
Isoeugenol acetate	HMDB
Isoeugenol acetic acid	HMDB
Isoeugenyl acetate	MeSH

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate

Traditional Name

2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate

CAS Registry Number

93-29-8

SMILES

COC1=C(OC(C)=O)C=CC(\C=C\C)=C1

InChI Identifier

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+

InChI Key

IUSBVFZKQJGVEP-SNAWJCMRSA-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylpropanoid (CHEBI:86583 )
acetate ester (CHEBI:86583 )
monomethoxybenzene (CHEBI:86583 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032348)
Cell membrane (HMDB: HMDB0032348)

Source

Endogenous

Endogenous (HMDB: HMDB0032348)

Exogenous

Food

Food (HMDB: HMDB0032348)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	3.38	ALOGPS
logP	2.55	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.01 m³·mol⁻¹	ChemAxon
Polarizability	22.36 Å³	ChemAxon
Number of Rings	1	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]+	152.077	31661259
DarkChem	[M-H]-	148.5	31661259
DeepCCS	[M+H]+	150.44	30932474
DeepCCS	[M-H]-	148.082	30932474
DeepCCS	[M-2H]-	181.148	30932474
DeepCCS	[M+Na]+	156.533	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	148.1	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	149.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoeugenyl acetate	COC1=C(OC(C)=O)C=CC(\C=C\C)=C1	2490.3	Standard polar	33892256
Isoeugenyl acetate	COC1=C(OC(C)=O)C=CC(\C=C\C)=C1	1614.6	Standard non polar	33892256
Isoeugenyl acetate	COC1=C(OC(C)=O)C=CC(\C=C\C)=C1	1610.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isoeugenyl acetate EI-B (Non-derivatized)	splash10-03di-5900000000-b016880787407ead4e15	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isoeugenyl acetate EI-B (Non-derivatized)	splash10-03di-5900000000-b016880787407ead4e15	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoeugenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-3900000000-e9a2bb0bfc853576f186	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoeugenyl acetate 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 - Isoeugenyl acetate 10V, Positive-QTOF	splash10-0a4i-1980000000-b62734ea6493b60906ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Positive-QTOF	splash10-05mk-1920000000-6cb4f4e6032f2f0d58fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Positive-QTOF	splash10-00ke-8900000000-4e32f0005fdfdb74e946	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Negative-QTOF	splash10-0a4i-3690000000-009a9fde561c4884d611	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Negative-QTOF	splash10-0bta-3920000000-b6369742b029d118a0b8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Negative-QTOF	splash10-0a4m-7900000000-23cafc9fae67f8e06622	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Negative-QTOF	splash10-0a4i-1390000000-2733c8d083b74a3915f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Negative-QTOF	splash10-0a4i-9810000000-1092c43d3715b985cf95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Negative-QTOF	splash10-0a4m-9100000000-af4c260876c1b843bce6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 10V, Positive-QTOF	splash10-0a4i-0960000000-92136bd4d6b353bb495b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 20V, Positive-QTOF	splash10-001i-0900000000-a92d6b25ab35a254ab62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl acetate 40V, Positive-QTOF	splash10-002f-9500000000-148ab827d056fcdd074f	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

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

FDB009644

KNApSAcK ID

Not Available

Chemspider ID

765093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

876160

PDB ID

Not Available

ChEBI ID

86583

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Isoeugenyl acetate (HMDB0032348)

MOL for HMDB0032348 (Isoeugenyl acetate)

3D MOL for HMDB0032348 (Isoeugenyl acetate)

3D SDF for HMDB0032348 (Isoeugenyl acetate)

3D-SDF for HMDB0032348 (Isoeugenyl acetate)

PDB for HMDB0032348 (Isoeugenyl acetate)

3D PDB for HMDB0032348 (Isoeugenyl acetate)

SMILES for HMDB0032348 (Isoeugenyl acetate)

INCHI for HMDB0032348 (Isoeugenyl acetate)

Structure for HMDB0032348 (Isoeugenyl acetate)

3D Structure for HMDB0032348 (Isoeugenyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra