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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:41:31 UTC

Update Date

2021-09-24 08:41:31 UTC

HMDB ID

HMDB0304294

Secondary Accession Numbers

None

Metabolite Identification

Common Name

coniferyl acetate

Description

Coniferyl acetate is also known as coniferyl acetic acid. Coniferyl acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Coniferyl acetate can be found in a number of food items such as endive, enokitake, black huckleberry, and devilfish, which makes coniferyl acetate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304294
     RDKit          3D
coniferyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.4774    2.6649    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.5047    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.2303    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.0404    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -1.2238   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.4430   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.4927   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.8546   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.3818   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.9374   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    1.2692    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.8011   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -2.2809    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -2.0960    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.8293    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.6430    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.9417   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.5445    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    3.4987    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    0.9267   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -2.4866   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.5399   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.4886   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.9583   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.0472    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    2.3365    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.5759    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.2890   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.9390    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -1.4523    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
M  END

  Mrv1533004171512422D          

 16 16  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
    0.7145    2.0625    0.0000 O   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    0.8250    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
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    0.0000    0.0000    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
   -0.7145    1.2375    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304294

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CCOC(C)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3

> <INCHI_KEY>
XLZFUNZRKIQHOL-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.601329029208465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.7957005449999999

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.97673559967464

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890471649848763

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
60.78810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304294
     RDKit          3D
coniferyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.4774    2.6649    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.5047    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.2303    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.0404    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -1.2238   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.4430   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.4927   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.8546   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.3818   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.9374   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    1.2692    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.8011   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -2.2809    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -2.0960    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.8293    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.6430    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.9417   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.5445    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    3.4987    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    0.9267   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -2.4866   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.5399   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.4886   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.9583   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.0472    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    2.3365    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.5759    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.2890   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.9390    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -1.4523    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0304294
HETATM    1  C1  UNL     1      -2.477   2.665   0.460  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.225   1.505   0.689  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.752   0.230   0.482  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.445   0.040   0.013  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.945  -1.224  -0.203  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.400  -1.443  -0.686  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.263  -0.493  -0.962  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.608  -0.855  -1.449  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.622  -0.382  -0.590  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.833   0.937  -0.283  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.949   1.269   0.643  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.080   1.801  -0.793  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.797  -2.281   0.066  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.091  -2.096   0.530  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.591  -0.829   0.746  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.892  -0.643   1.212  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.442   2.942  -0.628  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.479   2.545   0.889  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.988   3.499   0.989  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.835   0.927  -0.175  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.699  -2.487  -0.824  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.004   0.540  -0.838  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.780  -0.489  -2.493  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.727  -1.958  -1.505  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.582   1.047   1.684  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.232   2.336   0.596  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.777   0.576   0.415  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.403  -3.289  -0.105  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.724  -2.939   0.727  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.472  -1.452   1.392  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   20
CONECT    5    6   13   13
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   25   26   27
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16
CONECT   16   30
END

HMDB0304294
     RDKit          3D
coniferyl acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.4774    2.6649    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.5047    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.2303    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    0.0404    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -1.2238   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.4430   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -0.4927   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.8546   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -0.3818   -0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.9374   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    1.2692    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.8011   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -2.2809    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -2.0960    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.8293    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.6430    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    2.9417   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    2.5445    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    3.4987    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    0.9267   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -2.4866   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.5399   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798   -0.4886   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -1.9583   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    1.0472    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    2.3365    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.5759    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -3.2890   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.9390    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -1.4523    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetic acid	Generator
Coniferyl acetic acid	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.24

Monoisotopic Molecular Weight

222.089208931

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CCOC(C)=O)=CC=C1O

InChI Identifier

InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3

InChI Key

XLZFUNZRKIQHOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
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

a secondary metabolite (CPD-9875 )
a coniferyl ester (CPD-9875 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304294)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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
logP	2.27	ALOGPS
logP	1.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.79 m³·mol⁻¹	ChemAxon
Polarizability	23.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	149.696	32859911
AllCCS	[M+H-H2O]+	145.779	32859911
AllCCS	[M+Na]+	154.388	32859911
AllCCS	[M+NH4]+	153.339	32859911
AllCCS	[M-H]-	151.712	32859911
AllCCS	[M+Na-2H]-	152.142	32859911
AllCCS	[M+HCOO]-	152.715	32859911
DeepCCS	[M+H]+	149.218	30932474
DeepCCS	[M-H]-	146.86	30932474
DeepCCS	[M-2H]-	181.352	30932474
DeepCCS	[M+Na]+	156.86	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 10V, Positive-QTOF	splash10-0229-2890000000-ae27f35575947839636e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 20V, Positive-QTOF	splash10-03di-1900000000-5c266bc8074c1adba512	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 40V, Positive-QTOF	splash10-01py-7900000000-60de93b22f0743e3f18c	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 10V, Negative-QTOF	splash10-00di-6390000000-1feafdb2d5639a78902c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 20V, Negative-QTOF	splash10-0a4i-9210000000-042ee138bf97ba2fb0eb	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 40V, Negative-QTOF	splash10-0a4i-9200000000-30eb005dcb86791eae32	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 10V, Positive-QTOF	splash10-03e9-0910000000-4c40c549e5b908a3eed7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 20V, Positive-QTOF	splash10-001i-0900000000-55553954be321e6b80a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 40V, Positive-QTOF	splash10-005l-9800000000-b8fe24cff7710a060be5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 10V, Negative-QTOF	splash10-0a4i-9020000000-c4a67486602c616bd687	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-82ec4b6f91e47e3c8c7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - coniferyl acetate 40V, Negative-QTOF	splash10-0a5c-9510000000-50aa65b8b496f7e38d49	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030740

KNApSAcK ID

Not Available

Chemspider ID

57558082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25200581

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for coniferyl acetate (HMDB0304294)

MOL for HMDB0304294 (coniferyl acetate)

3D MOL for HMDB0304294 (coniferyl acetate)

3D SDF for HMDB0304294 (coniferyl acetate)

3D-SDF for HMDB0304294 (coniferyl acetate)

PDB for HMDB0304294 (coniferyl acetate)

3D PDB for HMDB0304294 (coniferyl acetate)

SMILES for HMDB0304294 (coniferyl acetate)

INCHI for HMDB0304294 (coniferyl acetate)

Structure for HMDB0304294 (coniferyl acetate)

3D Structure for HMDB0304294 (coniferyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra