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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:32:24 UTC

Update Date

2023-02-21 17:23:37 UTC

HMDB ID

HMDB0033778

Secondary Accession Numbers

HMDB33778

Metabolite Identification

Common Name

Elemicin

Description

Elemicin belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Elemicin is a flower and spice tasting compound. Elemicin is found, on average, in the highest concentration within a few different foods, such as wild carrots (Daucus carota), carrots (Daucus carota ssp. sativus), and nutmegs (Myristica fragrans) and in a lower concentration in parsleys (Petroselinum crispum). Elemicin has also been detected, but not quantified in, several different foods, such as blackberries (Rubus), herbs and spices, dills (Anethum graveolens), bananas (Musa acuminata), and sweet bays (Laurus nobilis). This could make elemicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Elemicin.

Structure

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

HMDB0033778
     RDKit          3D
Elemicin
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0255   -0.2605   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.0058   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7551    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.4173    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.9124    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    1.3324    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    2.6375    0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    3.7304    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.3515    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7019    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.7857   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.9824    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.9509    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.3203    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -1.3484    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.5343   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -0.4395   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -1.7919   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.0670    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.6460    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.6818    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    3.8096   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7798    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    4.6596    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    0.3731   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8699   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.2007   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.5154    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.8114   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -3.8067    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -2.3759    0.6030 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
  9 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
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv1652305211912282D          

 15 15  0  0  0  0            999 V2000
   15.1821  -14.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1823  -13.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8980  -15.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4678  -15.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8997  -13.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4665  -13.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6123  -14.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9024  -15.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7507  -14.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6139  -13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7522  -13.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1851  -16.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3252  -13.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0376  -13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7503  -13.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033778

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC=C)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

> <INCHI_KEY>
BPLQKQKXWHCZSS-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.72556564015756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5988027519999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.445994562074973

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
59.73490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elemicin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033778
     RDKit          3D
Elemicin
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0255   -0.2605   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.0058   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7551    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.4173    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.9124    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    1.3324    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    2.6375    0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    3.7304    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.3515    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7019    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.7857   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.9824    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.9509    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.3203    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -1.3484    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.5343   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -0.4395   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -1.7919   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.0670    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.6460    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.6818    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    3.8096   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7798    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    4.6596    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    0.3731   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8699   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.2007   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.5154    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.8114   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -3.8067    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -2.3759    0.6030 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
  9 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
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 21-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAY-19         0                                  
HETATM    1  C   UNK     0      28.340 -27.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.340 -25.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.676 -28.242   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.007 -28.234   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      29.679 -25.153   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.004 -25.148   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      31.010 -27.473   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      29.684 -29.785   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.668 -27.466   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.013 -25.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.671 -25.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.346 -30.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.340 -25.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.670 -25.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.001 -25.150   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   10                                                       
CONECT    8    3   12                                                       
CONECT    9    4                                                            
CONECT   10    5   13    7                                                  
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0033778
HETATM    1  C1  UNL     1       4.025  -0.260  -1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.066  -1.006  -1.062  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.578  -0.755   0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.153  -0.417   0.387  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.796   0.912   0.302  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.517   1.332   0.364  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.914   2.637   0.284  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.050   3.730   0.129  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.488   0.352   0.517  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.843   0.702   0.588  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.642   0.786  -0.571  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.179  -0.982   0.606  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.143  -1.951   0.758  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.883  -3.320   0.853  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.148  -1.348   0.539  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.462   0.534  -0.983  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.382  -0.440  -2.559  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.670  -1.792  -1.704  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.175   0.067   0.748  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.742  -1.646   0.976  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.556   1.682   0.182  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.354   3.810  -0.908  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.758   3.780   0.874  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.671   4.660   0.286  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.055   0.373  -1.415  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.847   1.870  -0.768  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.567   0.201  -0.464  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.000  -3.515   1.500  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.757  -3.811  -0.140  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.747  -3.807   1.378  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.437  -2.376   0.603  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    9    9
CONECT    7    8
CONECT    8   22   23   24
CONECT    9   10   12
CONECT   10   11
CONECT   11   25   26   27
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   28   29   30
CONECT   15   31
END

HMDB0033778
     RDKit          3D
Elemicin
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.0255   -0.2605   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.0058   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.7551    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.4173    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    0.9124    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    1.3324    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143    2.6375    0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    3.7304    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.3515    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7019    0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.7857   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.9824    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.9509    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.3203    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -1.3484    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.5343   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822   -0.4395   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   -1.7919   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.0670    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.6460    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.6818    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    3.8096   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    3.7798    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    4.6596    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    0.3731   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8699   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.2007   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -3.5154    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.8114   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -3.8067    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -2.3759    0.6030 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
  9 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
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5'-Metoxy eugenol	ChEMBL, HMDB
1,2,3-Trimethoxy-5-(2-propenyl)-benzene	HMDB
1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9ci	HMDB
1,2,3-Trimethoxy-5-allylbenzene (elemicin)	HMDB
1,2,3-Trimethoxy-5-[2-propenyl]-benzene	HMDB
3,4, 5-Trimethoxyallylbenzene	HMDB
3,4,5-Trimethoxyallylbenzene	HMDB
4-Allyl-1,2,6-trimethoxybenzene	HMDB
5-Allyl-1,2,3-trimethoxy-benzene	HMDB
5-Allyl-1,2,3-trimethoxybenzene	HMDB
Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9ci)	HMDB
Benzene, 5-(2-propenyl)-1,2,3-trimethoxy	HMDB
Elemicine	HMDB

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene

Traditional Name

elemicin

CAS Registry Number

487-11-6

SMILES

COC1=CC(CC=C)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

InChI Key

BPLQKQKXWHCZSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

olefinic compound (CHEBI:4771 )
Monolignols (C10451 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0033778)
Cell membrane (HMDB: HMDB0033778)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033778)

Source

Exogenous

Food

Food (HMDB: HMDB0033778)

Fruit

Tropical fruit

Banana (FooDB: FOOD00208)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Herb and spice

Herb

Dill (FooDB: FOOD00013)
Parsley (FooDB: FOOD00131)
Sweet bay (FooDB: FOOD00097)
Tarragon (FooDB: FOOD00019)

Spice

Nutmeg (FooDB: FOOD00118)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033778)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0033778)
Insecticide (HMDB: HMDB0033778)

Pesticide (HMDB: HMDB0033778)

Biological role

Indirect biological role

Metabotoxin

Neurotoxin (HMDB: HMDB0033778)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	152.00 to 156.00 °C. @ 17.00 mm Hg	The Good Scents Company Information System
Water Solubility	133.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.298 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.73 m³·mol⁻¹	ChemAxon
Polarizability	22.73 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]+	148.649	31661259
DarkChem	[M-H]-	147.284	31661259
DeepCCS	[M+H]+	142.707	30932474
DeepCCS	[M-H]-	139.822	30932474
DeepCCS	[M-2H]-	176.185	30932474
DeepCCS	[M+Na]+	151.723	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elemicin	COC1=CC(CC=C)=CC(OC)=C1OC	2236.4	Standard polar	33892256
Elemicin	COC1=CC(CC=C)=CC(OC)=C1OC	1520.0	Standard non polar	33892256
Elemicin	COC1=CC(CC=C)=CC(OC)=C1OC	1535.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Elemicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-1910000000-90f58b5ac3c420a0bead	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elemicin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-4950000000-139934290bd7ee24b6ba	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 10V, Positive-QTOF	splash10-0a4i-0190000000-0d12e8d4c75330b0079d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 20V, Positive-QTOF	splash10-0a4i-3790000000-c789d6a44beb86af1b56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 40V, Positive-QTOF	splash10-0006-5900000000-f5bd2ff33bc271ebe936	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 10V, Negative-QTOF	splash10-0a4i-0090000000-445d52139886db9fa3a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 20V, Negative-QTOF	splash10-0a4i-0890000000-b4607d26dffb40f5f337	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 40V, Negative-QTOF	splash10-0cdr-3900000000-9daed5f20cf190665c47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 10V, Positive-QTOF	splash10-0a4i-0090000000-3ac4b42a0e1a385b89e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 20V, Positive-QTOF	splash10-0a4i-0890000000-a89a807497bbc1eb67ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 40V, Positive-QTOF	splash10-014l-9300000000-667bbc7580de5f67c153	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 10V, Negative-QTOF	splash10-0a4i-0090000000-65fdf834be31e8e78310	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 20V, Negative-QTOF	splash10-0a6r-0950000000-27c93822d629f9183bb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemicin 40V, Negative-QTOF	splash10-0cdi-9520000000-359f70ef5bc549d05903	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Elemicin

METLIN ID

Not Available

PubChem Compound

10248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021681

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 Elemicin (HMDB0033778)

MOL for HMDB0033778 (Elemicin)

3D MOL for HMDB0033778 (Elemicin)

3D SDF for HMDB0033778 (Elemicin)

3D-SDF for HMDB0033778 (Elemicin)

PDB for HMDB0033778 (Elemicin)

3D PDB for HMDB0033778 (Elemicin)

SMILES for HMDB0033778 (Elemicin)

INCHI for HMDB0033778 (Elemicin)

Structure for HMDB0033778 (Elemicin)

3D Structure for HMDB0033778 (Elemicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra