Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:55:04 UTC

Update Date

2023-02-21 17:23:53 UTC

HMDB ID

HMDB0034122

Secondary Accession Numbers

HMDB34122

Metabolite Identification

Common Name

Aceteugenol

Description

Aceteugenol, also known as eugenol acetate, 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. Aceteugenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Aceteugenol is a sweet-, carnation-, and clove-tasting compound. Outside of the human body, aceteugenol is found, on average, in the highest concentration in a few different foods, such as cloves, Ceylon cinnamons, and sweet bay. Aceteugenol has also been detected, but not quantified in, several different foods, such as nutmegs, herbs and spices, cumins, star anises, and lemon balms. This could make aceteugenol a potential biomarker for the consumption of these foods. Aceteugenol is a flavouring agent found in Caraway, oil of clove (Syzygium aromaticum), cinnamon leaf (Cinnamomum verum), and other essential oils.

Structure

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

HMDB0034122
     RDKit          3D
Aceteugenol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.6049   -0.1072    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.8498    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.6699   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.7120   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.8895   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.8754   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.7197    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.6174    0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.3950   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.2797    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.2901   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.4823    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.6759    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.8498    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.4345   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555    0.0006    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.0339    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.7395    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    1.4230   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.3113   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.8211   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.7912   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4210   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    1.2086   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.1873    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -2.6409    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -3.0419   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -3.7377    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.3588   -0.1212 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  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
  2 18  1  0
  3 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


  Mrv1652305052023342D          

 15 15  0  0  0  0            999 V2000
 9998.5915 9998.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8775 9999.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1635 9998.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8775 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591510000.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591510001.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.448010000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1612 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876410000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.733810000.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.019310000.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.304810000.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3047 9999.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0192 9998.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7338 9999.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 13  1  0  0  0  0
 12  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034122

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

> <INCHI_KEY>
SCCDQYPEOIRVGX-UHFFFAOYSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.281102713698136

> <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 acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.5214062576666665

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901685759396831

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.94090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034122
     RDKit          3D
Aceteugenol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.6049   -0.1072    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.8498    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.6699   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.7120   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.8895   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.8754   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.7197    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.6174    0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.3950   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.2797    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.2901   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.4823    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.6759    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.8498    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.4345   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555    0.0006    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.0339    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.7395    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    1.4230   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.3113   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.8211   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.7912   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4210   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    1.2086   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.1873    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -2.6409    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -3.0419   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -3.7377    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.3588   -0.1212 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  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
  2 18  1  0
  3 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                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  O   UNK     0    8664.0378664.358   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8662.7058665.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.3728664.358   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8662.7058666.666   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8664.0378667.436   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8664.0378668.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8669.3708667.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.7018666.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8672.0368667.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0368666.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.7038667.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.3698666.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3698665.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.7038664.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.0368665.128   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6   12                                                       
CONECT    6    5                                                            
CONECT    7    8   10                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11   15    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13    5                                                  
CONECT   13   12   14    1                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034122
HETATM    1  C1  UNL     1      -4.605  -0.107   0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.753   0.850   0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.879   0.670  -0.827  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.433   0.712  -0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.715   1.890  -0.443  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.639   1.875  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.271   0.720   0.251  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.607   0.617   0.616  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.624   0.395  -0.302  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.044   0.280   0.032  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.258   0.290  -1.503  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.555  -0.482   0.244  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.169  -1.676   0.583  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.382  -2.850   0.553  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.776  -0.435  -0.111  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.256   0.001   1.514  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.670  -1.034   0.060  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.734   1.739   0.975  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.072   1.423  -1.626  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.102  -0.311  -1.287  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.203   2.821  -0.710  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.218   2.791  -0.073  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.508  -0.421  -0.722  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.615   1.209  -0.032  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.239  -0.187   1.017  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.498  -2.641   1.226  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.032  -3.042  -0.468  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.941  -3.738   0.902  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.342  -1.359  -0.121  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   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

HMDB0034122
     RDKit          3D
Aceteugenol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.6049   -0.1072    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.8498    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    0.6699   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.7120   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.8895   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.8754   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    0.7197    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    0.6174    0.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.3950   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.2797    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.2901   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.4823    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.6759    0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -2.8498    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.4345   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555    0.0006    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.0339    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.7395    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    1.4230   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -0.3113   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    2.8211   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    2.7912   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4210   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    1.2086   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.1873    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -2.6409    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -3.0419   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -3.7377    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.3588   -0.1212 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  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
  2 18  1  0
  3 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
1,3,4-Eugenol acetate	HMDB
1-Acetoxy-2-methoxy-4-allylbenzene	HMDB
2-Methoxy-4-(2-propen-1-yl)phenyl acetate	HMDB
2-Methoxy-4-(2-propenyl)phenyl acetate	HMDB
4-Allyl-2-methoxyphenol acetate	HMDB
4-Allyl-2-methoxyphenyl acetate	HMDB
aceto Eugenol	HMDB
Acetyl eugenol	HMDB
Acetyleugenol	HMDB, MeSH
Eugenol acetate	HMDB
Eugenyl acetate	HMDB, MeSH
FEMA 2469	HMDB
Phenol, 2-methoxy-4-(2-propen-1-yl)-, 1-acetate	HMDB
Phenol, 2-methoxy-4-(2-propenyl)-, acetate	HMDB
Phenol, 4-allyl-2-methoxy-, acetate	HMDB
(2-Methoxy-4-prop-2-enylphenyl) acetate	HMDB
2-Methoxy-4-(2-propenyl)phenol acetate	HMDB
Aceteugenol	HMDB
O-Acetyleugenol	HMDB

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

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

Traditional Name

eugenyl acetate

CAS Registry Number

93-28-7

SMILES

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

InChI Identifier

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

InChI Key

SCCDQYPEOIRVGX-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.

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
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:34522 )
benzoate ester (CHEBI:34522 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034122)
Cell membrane (HMDB: HMDB0034122)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034122)

Source

Exogenous

Food

Food (HMDB: HMDB0034122)

Herb and spice

Spice

Herb

Sweet bay (FooDB: FOOD00097)
Lemon balm (FooDB: FOOD00108)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034122)

Process

Not Available

Role

Biological role

Prostaglandin synthesis inhibitor (HMDB: HMDB0034122)
Hormone antagonist (HMDB: HMDB0034122)
Nutrient (HMDB: HMDB0034122)
Anti aggregant (HMDB: HMDB0034122)
Anti-inflammatory (HMDB: HMDB0034122)
Anti radicular (HMDB: HMDB0034122)
Anti spasmodic (HMDB: HMDB0034122)
Cholagogue (HMDB: HMDB0034122)
Trypsin enhancer (HMDB: HMDB0034122)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0034122)
Antioxidant (HMDB: HMDB0034122)

Agriculture

Pesticide

Acaricide (HMDB: HMDB0034122)

Fragrance (HMDB: HMDB0034122)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034122)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	30 - 31 °C	Not Available
Boiling Point	92.67 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	109700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.410 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3	ALOGPS
logP	2.52	ChemAxon
logS	-3.1	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	5	ChemAxon
Refractivity	57.94 m³·mol⁻¹	ChemAxon
Polarizability	22.28 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]+	149.164	31661259
DarkChem	[M-H]-	146.253	31661259
DeepCCS	[M+H]+	145.894	30932474
DeepCCS	[M-H]-	143.536	30932474
DeepCCS	[M-2H]-	177.791	30932474
DeepCCS	[M+Na]+	152.474	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aceteugenol	COC1=C(OC(C)=O)C=CC(CC=C)=C1	2331.8	Standard polar	33892256
Aceteugenol	COC1=C(OC(C)=O)C=CC(CC=C)=C1	1520.7	Standard non polar	33892256
Aceteugenol	COC1=C(OC(C)=O)C=CC(CC=C)=C1	1548.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Aceteugenol EI-B (Non-derivatized)	splash10-03dl-5900000000-07dccf5db214bbe5da36	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aceteugenol EI-B (Non-derivatized)	splash10-03di-1900000000-9c3ff0de59c85e8294b0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aceteugenol EI-B (Non-derivatized)	splash10-03di-4900000000-67c6396f6b356ed19199	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aceteugenol EI-B (Non-derivatized)	splash10-03dl-5900000000-07dccf5db214bbe5da36	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aceteugenol EI-B (Non-derivatized)	splash10-03di-1900000000-9c3ff0de59c85e8294b0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aceteugenol EI-B (Non-derivatized)	splash10-03di-4900000000-67c6396f6b356ed19199	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceteugenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-4900000000-a304eb063db0dbfb4754	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aceteugenol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 1V, positive-QTOF	splash10-0a4i-0190000000-aac08a05e91542bc8ee6	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 2V, positive-QTOF	splash10-0a4i-0490000000-7b507551acbb774fdb39	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 3V, positive-QTOF	splash10-0a4r-0970000000-103298343d2eeedb4b71	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 4V, positive-QTOF	splash10-052r-0930000000-790979ed2c402e55985f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 4V, positive-QTOF	splash10-052r-0920000000-fca2cfe497d7997a05d9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 5V, positive-QTOF	splash10-052r-0910000000-85b083c7cb397c23ae7d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 6V, positive-QTOF	splash10-052r-0900000000-cd22b7ee4e8289af04cd	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 7V, positive-QTOF	splash10-059i-0900000000-bffea5112bca02611ffb	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 8V, positive-QTOF	splash10-05br-0900000000-b4fc4d81a5f5db11ba7d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 9V, positive-QTOF	splash10-05dr-0900000000-9c4086a215cced0aaebc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 12V, positive-QTOF	splash10-00bi-0900000000-d5a5b0376c1d44d53269	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 15V, positive-QTOF	splash10-004i-1900000000-fa5b9e1fa96c52be882a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 18V, positive-QTOF	splash10-004i-3900000000-cf5ef9e2fee8299440e9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 21V, positive-QTOF	splash10-004l-5900000000-e7818cc62a6d1f999ef8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 27V, positive-QTOF	splash10-0fvi-9700000000-096c27413dd813f427c8	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol n/a 14V, positive-QTOF	splash10-000i-0900000000-34fbb1b55cebae7182b3	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol n/a 14V, positive-QTOF	splash10-004i-0900000000-73ec60ea1131e1a25937	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol n/a 14V, positive-QTOF	splash10-000i-0900000000-af68f4a566c5bf7574cb	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol n/a 14V, positive-QTOF	splash10-0a4i-4900000000-cd4aeb3ab174f068fb15	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol n/a 14V, positive-QTOF	splash10-00di-0900000000-3742e23de9fd8aace948	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol n/a 14V, positive-QTOF	splash10-0a4j-0900000000-9720dfd149796e13f607	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 5V, positive-QTOF	splash10-000i-0900000000-a327ab73af988d78e268	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 6V, positive-QTOF	splash10-000i-0900000000-5a75ad949f6ef3df602a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 7V, positive-QTOF	splash10-000i-0900000000-b0b4702efee1e3322428	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aceteugenol Orbitrap 7V, positive-QTOF	splash10-0079-0900000000-7ecf1428cf5a2ae600b5	2020-07-22	HMDB team, MONA	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1627481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Aceteugenol (HMDB0034122)

MOL for HMDB0034122 (Aceteugenol)

3D MOL for HMDB0034122 (Aceteugenol)

3D SDF for HMDB0034122 (Aceteugenol)

3D-SDF for HMDB0034122 (Aceteugenol)

PDB for HMDB0034122 (Aceteugenol)

3D PDB for HMDB0034122 (Aceteugenol)

SMILES for HMDB0034122 (Aceteugenol)

INCHI for HMDB0034122 (Aceteugenol)

Structure for HMDB0034122 (Aceteugenol)

3D Structure for HMDB0034122 (Aceteugenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra