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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:19 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032349

Secondary Accession Numbers

HMDB32349

Metabolite Identification

Common Name

Isoeugenyl benzyl ether

Description

Isoeugenyl benzyl ether, also known as benzyl isoeugenol, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on Isoeugenyl benzyl ether.

Structure

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

HMDB0032349
     RDKit          3D
Isoeugenyl benzyl ether
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5865    0.2463   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.0645   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8817   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.6213   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.6875   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    1.4904   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2054   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.0301    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.1167    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.6574    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6897    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -1.1412    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.2686    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0119    1.0812    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.5374    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.8676   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.1591    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -3.3102    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -0.6254   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -0.3904   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    1.3168   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0929    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -1.0854   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.9056   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    2.6965   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.3711   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.7253    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.7260   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.3833    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.2000    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194   -0.5775    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    1.7990    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    2.5952    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -4.1181    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -3.6239   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -3.1577    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.4999   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  4  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv0541 05061306282D          

 19 20  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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
    5.0013    2.0625    0.0000 O   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
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032349

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCC2=CC=CC=C2)C=CC(\C=C\C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+

> <INCHI_KEY>
YKSSSKBJDZDZTD-XVNBXDOJSA-N

> <FORMULA>
C17H18O2

> <MOLECULAR_WEIGHT>
254.3236

> <EXACT_MASS>
254.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.551452149992734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.505713464666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610872413955715

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
78.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoeugenol benzyl ether

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032349
     RDKit          3D
Isoeugenyl benzyl ether
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5865    0.2463   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.0645   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8817   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.6213   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.6875   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    1.4904   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2054   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.0301    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.1167    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.6574    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6897    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -1.1412    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.2686    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0119    1.0812    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.5374    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.8676   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.1591    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -3.3102    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -0.6254   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -0.3904   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    1.3168   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0929    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -1.0854   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.9056   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    2.6965   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.3711   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.7253    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.7260   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.3833    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.2000    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194   -0.5775    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    1.7990    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    2.5952    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -4.1181    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -3.6239   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -3.1577    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.4999   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  4  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   14                                                       
CONECT    8    5   15                                                       
CONECT    9    6   15                                                       
CONECT   10   11   14                                                       
CONECT   11   10   16                                                       
CONECT   12   14   17                                                       
CONECT   13   15   19                                                       
CONECT   14    7   10   12                                                  
CONECT   15    8    9   13                                                  
CONECT   16   11   17   19                                                  
CONECT   17   12   16   18                                                  
CONECT   18    2   17                                                       
CONECT   19   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0032349
HETATM    1  C1  UNL     1       6.586   0.246  -0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.110  -0.064  -0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.212   0.882  -0.338  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.787   0.621  -0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.873   1.687  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.513   1.490  -0.116  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.000   0.205  -0.016  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.368   0.030   0.086  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.252   1.117   0.091  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.654   0.657   0.210  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.919  -0.690   0.297  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.221  -1.141   0.408  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.285  -0.269   0.437  1.00  0.00           C  
HETATM   14  C13 UNL     1      -6.012   1.081   0.350  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.702   1.537   0.237  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.864  -0.868  -0.021  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.348  -2.159   0.079  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.135  -3.310   0.084  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.223  -0.625  -0.126  1.00  0.00           C  
HETATM   20  H1  UNL     1       7.001  -0.390  -1.278  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.689   1.317  -0.642  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.100  -0.093   0.470  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.805  -1.085  -0.279  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.549   1.906  -0.413  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.297   2.697  -0.299  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.114   2.371  -0.118  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.029   1.725   0.986  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.199   1.726  -0.850  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.071  -1.383   0.274  1.00  0.00           H  
HETATM   30  H11 UNL     1      -5.428  -2.200   0.476  1.00  0.00           H  
HETATM   31  H12 UNL     1      -7.319  -0.577   0.523  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.843   1.799   0.370  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.465   2.595   0.167  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.533  -4.118   0.577  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.385  -3.624  -0.954  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.015  -3.158   0.722  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.857  -1.500  -0.125  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   23
CONECT    3    4   24
CONECT    4    5    5   19
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   16
CONECT    8    9
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   34   35   36
CONECT   19   37
END

HMDB0032349
     RDKit          3D
Isoeugenyl benzyl ether
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5865    0.2463   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -0.0645   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.8817   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.6213   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    1.6875   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    1.4904   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2054   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.0301    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.1167    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    0.6574    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -0.6897    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -1.1412    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.2686    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0119    1.0812    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.5374    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.8676   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.1591    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -3.3102    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -0.6254   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -0.3904   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886    1.3168   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0929    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -1.0854   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.9056   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    2.6965   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.3711   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.7253    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    1.7260   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -1.3833    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284   -2.2000    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194   -0.5775    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    1.7990    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    2.5952    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -4.1181    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -3.6239   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -3.1577    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.4999   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  4  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl isoeugenol	HMDB
Benzyl 2-methoxy-4-propenylphenyl ether	HMDB
Isoeugenol benzyl ether	HMDB

Chemical Formula

C₁₇H₁₈O₂

Average Molecular Weight

254.3236

Monoisotopic Molecular Weight

254.13067982

IUPAC Name

1-(benzyloxy)-2-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

Traditional Name

isoeugenol benzyl ether

CAS Registry Number

120-11-6

SMILES

COC1=C(OCC2=CC=CC=C2)C=CC(\C=C\C)=C1

InChI Identifier

InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+

InChI Key

YKSSSKBJDZDZTD-XVNBXDOJSA-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

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032349)
Cell membrane (HMDB: HMDB0032349)

Source

Endogenous

Endogenous (HMDB: HMDB0032349)

Exogenous

Food

Food (HMDB: HMDB0032349)

Exogenous (HMDB: HMDB0032349)

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	388.00 to 389.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.34 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.344 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00091 g/L	ALOGPS
logP	4.66	ALOGPS
logP	4.51	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.96 m³·mol⁻¹	ChemAxon
Polarizability	29.55 Å³	ChemAxon
Number of Rings	2	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]+	164.478	31661259
DarkChem	[M-H]-	162.386	31661259
DeepCCS	[M+H]+	166.69	30932474
DeepCCS	[M-H]-	164.333	30932474
DeepCCS	[M-2H]-	197.219	30932474
DeepCCS	[M+Na]+	172.784	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	155.6	32859911
AllCCS	[M+NH4]+	163.1	32859911
AllCCS	[M+Na]+	164.1	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	164.8	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.	6.96 minutes	32390414
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.	9.23 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3343 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2718.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	535.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	288.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	771.6 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	690.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1636.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	630.1 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	1391.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	481.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	384.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.6 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoeugenyl benzyl ether	COC1=C(OCC2=CC=CC=C2)C=CC(\C=C\C)=C1	3026.3	Standard polar	33892256
Isoeugenyl benzyl ether	COC1=C(OCC2=CC=CC=C2)C=CC(\C=C\C)=C1	2121.6	Standard non polar	33892256
Isoeugenyl benzyl ether	COC1=C(OCC2=CC=CC=C2)C=CC(\C=C\C)=C1	2139.6	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 - Isoeugenyl benzyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9450000000-5056be8fe31b1bc7a65b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoeugenyl benzyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 10V, Positive-QTOF	splash10-0a4i-1190000000-c1eec03e9f12ea8e82e4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 20V, Positive-QTOF	splash10-052f-9480000000-546aefc4afb85fd73f42	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 40V, Positive-QTOF	splash10-0006-9200000000-65081a6125c2bfe24089	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 10V, Negative-QTOF	splash10-0udi-0290000000-8bd1d86d2ec92f937984	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 20V, Negative-QTOF	splash10-0w29-2980000000-422dcd6d6ca9c0829e8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 40V, Negative-QTOF	splash10-057j-6900000000-1a151ac9240c305931e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 10V, Negative-QTOF	splash10-0udi-0090000000-bbc58f2e56511d1aa4a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 20V, Negative-QTOF	splash10-0w2d-7980000000-35b11d7805e3ab9e4ebb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 40V, Negative-QTOF	splash10-0f6x-9440000000-88e67839c1fcc493cad9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 10V, Positive-QTOF	splash10-0a6r-0090000000-38c87b14100402dcb0ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 20V, Positive-QTOF	splash10-0006-9040000000-dc89f42373910be89a11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoeugenyl benzyl ether 40V, Positive-QTOF	splash10-0006-9100000000-1fa55d703122666d7b7e	2021-09-25	Wishart 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

FDB009645

KNApSAcK ID

Not Available

Chemspider ID

668142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

764139

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1123231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isoeugenyl benzyl ether (HMDB0032349)

MOL for HMDB0032349 (Isoeugenyl benzyl ether)

3D MOL for HMDB0032349 (Isoeugenyl benzyl ether)

3D SDF for HMDB0032349 (Isoeugenyl benzyl ether)

3D-SDF for HMDB0032349 (Isoeugenyl benzyl ether)

PDB for HMDB0032349 (Isoeugenyl benzyl ether)

3D PDB for HMDB0032349 (Isoeugenyl benzyl ether)

SMILES for HMDB0032349 (Isoeugenyl benzyl ether)

INCHI for HMDB0032349 (Isoeugenyl benzyl ether)

Structure for HMDB0032349 (Isoeugenyl benzyl ether)

3D Structure for HMDB0032349 (Isoeugenyl benzyl ether)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra