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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:08 UTC

Update Date

2023-02-21 17:19:19 UTC

HMDB ID

HMDB0029867

Secondary Accession Numbers

HMDB29867

Metabolite Identification

Common Name

Isoelemicin

Description

Isoelemicin belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoelemicin is a flower and spice tasting compound. Isoelemicin has been detected, but not quantified in, herbs and spices and ucuhubas (Virola surinamensis). This could make isoelemicin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoelemicin.

Structure

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

HMDB0029867
     RDKit          3D
Isoelemicin
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.7512    0.0233   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.3027   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5145   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.3148   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -0.7678   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.9272   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -2.0367   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -3.0061   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.0186   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.0641    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.6874    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.1139    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    2.0637    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    3.1788    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.2559    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -0.3255   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.4100    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.1250   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -1.2016   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.4161    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.5111   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.4006   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.8093   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.4602   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.3247    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.3925    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    0.0632    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    3.8683    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    3.6882    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    2.8492    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    2.1340    0.9716 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  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
  1 18  1  0
  2 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


  Mrv0541 02241217062D          

 15 15  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 O   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
   -0.7136    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029867

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\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/h5-8H,1-4H3/b6-5+

> <INCHI_KEY>
RRXOQHQFJOQLQR-AATRIKPKSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27683400840013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.623569081666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.446007983640891

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
60.80740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029867
     RDKit          3D
Isoelemicin
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.7512    0.0233   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.3027   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5145   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.3148   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -0.7678   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.9272   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -2.0367   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -3.0061   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.0186   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.0641    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.6874    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.1139    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    2.0637    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    3.1788    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.2559    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -0.3255   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.4100    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.1250   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -1.2016   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.4161    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.5111   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.4006   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.8093   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.4602   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.3247    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.3925    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    0.0632    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    3.8683    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    3.6882    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    2.8492    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    2.1340    0.9716 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  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
  1 18  1  0
  2 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.332   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.332  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.335   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.669   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.669  -1.537   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.332   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    2    9   11                                                  
CONECT   11   10   15                                                       
CONECT   12    9   14                                                       
CONECT   13    1                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0029867
HETATM    1  C1  UNL     1       4.751   0.023  -0.573  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.297  -0.303  -0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.425   0.514  -0.104  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.976   0.315  -0.104  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.351  -0.768  -0.677  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.037  -0.927  -0.658  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.627  -2.037  -1.250  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.796  -3.006  -1.875  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.830   0.019  -0.050  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.212  -0.064   0.013  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.919  -0.687   1.049  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.217   1.114   0.532  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.025   2.064   1.144  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.387   3.179   1.736  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.171   1.256   0.503  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.251  -0.326  -1.500  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.197  -0.410   0.345  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.907   1.125  -0.522  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.935  -1.202  -1.134  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.833   1.416   0.383  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.951  -1.511  -1.154  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.019  -3.401  -1.174  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.401  -3.809  -2.306  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.238  -2.460  -2.668  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.723  -1.325   0.579  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.312  -1.392   1.649  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.391   0.063   1.730  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.132   3.868   2.168  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.699   3.688   1.017  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.721   2.849   2.577  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.639   2.134   0.972  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    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

HMDB0029867
     RDKit          3D
Isoelemicin
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.7512    0.0233   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.3027   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5145   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.3148   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -0.7678   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.9272   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -2.0367   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -3.0061   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.0186   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.0641    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.6874    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.1139    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    2.0637    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    3.1788    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    1.2559    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   -0.3255   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.4100    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075    1.1250   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -1.2016   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.4161    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.5111   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.4006   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -3.8093   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -2.4602   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.3247    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120   -1.3925    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    0.0632    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    3.8683    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    3.6882    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    2.8492    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    2.1340    0.9716 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  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
  1 18  1  0
  2 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
(e)-Isoelemicin	HMDB
(e)-Isoelemicine	HMDB
1,2,3-Trimethoxy-5-(1-propenyl)-(e)-benzene	HMDB
1,2,3-Trimethoxy-5-(1-propenyl)-benzene	HMDB
1,2,3-Trimethoxy-5-(1-propenyl)benzene	HMDB
1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene	HMDB
trans-Isoelemicin	HMDB
trans-Isoelemicine	HMDB
Isoelemicin, (Z)-isomer	MeSH, HMDB
Isoelemicin, (e)-isomer	MeSH, HMDB

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5273-85-8

SMILES

COC1=CC(\C=C\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/h5-8H,1-4H3/b6-5+

InChI Key

RRXOQHQFJOQLQR-AATRIKPKSA-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
Styrene
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:80837 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0029867)
Cell membrane (HMDB: HMDB0029867)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029867)

Source

Endogenous

Endogenous (HMDB: HMDB0029867)

Plant

Plant (HMDB: HMDB0029867)

Exogenous

Food

Food (HMDB: HMDB0029867)

Herb and spice

Oilseed crop

Ucuhuba (FooDB: FOOD00777)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029867)

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	306.00 to 307.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	155.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.792 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	3.32	ALOGPS
logP	2.62	ChemAxon
logS	-2.8	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	4	ChemAxon
Refractivity	60.81 m³·mol⁻¹	ChemAxon
Polarizability	23.28 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]+	154.339	31661259
DarkChem	[M-H]-	152.123	31661259
DeepCCS	[M+H]+	145.456	30932474
DeepCCS	[M-H]-	143.098	30932474
DeepCCS	[M-2H]-	177.922	30932474
DeepCCS	[M+Na]+	153.079	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.78 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9806 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2111.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	407.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	226.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	535.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	586.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1242.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	450.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1170.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	394.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	385.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	488.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoelemicin	COC1=CC(\C=C\C)=CC(OC)=C1OC	2385.2	Standard polar	33892256
Isoelemicin	COC1=CC(\C=C\C)=CC(OC)=C1OC	1594.8	Standard non polar	33892256
Isoelemicin	COC1=CC(\C=C\C)=CC(OC)=C1OC	1614.9	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 - Isoelemicin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-1920000000-ed21d89d3fdd15f5d8ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoelemicin 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 - Isoelemicin 10V, Positive-QTOF	splash10-0a4i-0090000000-50aabbd5899b9a8f23cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 20V, Positive-QTOF	splash10-0a4i-2490000000-f6d2cbfa022ce086678a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 40V, Positive-QTOF	splash10-0006-7900000000-2189c92438d181afcf4f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 10V, Negative-QTOF	splash10-0a4i-0090000000-e84f44cf8aaeb78a0963	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 20V, Negative-QTOF	splash10-0a4i-0890000000-f5081046dd42095e58e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 40V, Negative-QTOF	splash10-0cdr-3900000000-32b75aff3d8f504a1cb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 10V, Positive-QTOF	splash10-0a4i-0090000000-48e778bb33693fbfbece	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 20V, Positive-QTOF	splash10-0a4i-0390000000-f185dcfbd8573340037a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 40V, Positive-QTOF	splash10-014l-9300000000-3431e640ab2b151a3e86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 10V, Negative-QTOF	splash10-0a4i-0090000000-65fdf834be31e8e78310	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 20V, Negative-QTOF	splash10-0a6r-0950000000-b5fb146212f661f72f9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoelemicin 40V, Negative-QTOF	splash10-0cdi-9520000000-058ccf874e98aeba0206	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

Not Available

METLIN ID

Not Available

PubChem Compound

5318557

PDB ID

Not Available

ChEBI ID

80837

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1551591

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 Isoelemicin (HMDB0029867)

MOL for HMDB0029867 (Isoelemicin)

3D MOL for HMDB0029867 (Isoelemicin)

3D SDF for HMDB0029867 (Isoelemicin)

3D-SDF for HMDB0029867 (Isoelemicin)

PDB for HMDB0029867 (Isoelemicin)

3D PDB for HMDB0029867 (Isoelemicin)

SMILES for HMDB0029867 (Isoelemicin)

INCHI for HMDB0029867 (Isoelemicin)

Structure for HMDB0029867 (Isoelemicin)

3D Structure for HMDB0029867 (Isoelemicin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra