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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:27 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034046

Secondary Accession Numbers

HMDB34046

Metabolite Identification

Common Name

1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene

Description

1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene is found, on average, in the highest concentration within parsleys (Petroselinum crispum). 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene has also been detected, but not quantified in, herbs and spices. This could make 1,2,3,4-tetramethoxy-5-(2-propenyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene.

Structure

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

HMDB0034046
     RDKit          3D
1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.1115   -1.1064   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.4385   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.4630   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.2919   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -0.9091   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7653   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.3705   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -2.1612   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.0042    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.1126    1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.8682    2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    0.6110    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    1.3737    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.7495    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.4642    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.0768    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    2.3535    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -1.7976   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.1029   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.4466   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.5324   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.7841   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.5010   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.7857   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.4976   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -2.8381   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.9524    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.8628    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.6580    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    3.0739    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.2747    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    2.8923    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.7373   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.0396    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.3051    0.0935 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 16  1  0
 16 17  1  0
 15  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END


  Mrv0541 12021206402D          

 17 17  0  0  0  0            999 V2000
    2.8286   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -7.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -7.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -8.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -9.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -8.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -7.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034046

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3

> <INCHI_KEY>
HRAXJWRHSUTMCS-UHFFFAOYSA-N

> <FORMULA>
C13H18O4

> <MOLECULAR_WEIGHT>
238.2796

> <EXACT_MASS>
238.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.507913757667104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.441131486333334

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330920523419637

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
66.1981

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034046
     RDKit          3D
1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.1115   -1.1064   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.4385   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.4630   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.2919   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -0.9091   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7653   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.3705   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -2.1612   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.0042    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.1126    1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.8682    2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    0.6110    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    1.3737    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.7495    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.4642    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.0768    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    2.3535    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -1.7976   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.1029   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.4466   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.5324   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.7841   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.5010   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.7857   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.4976   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -2.8381   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.9524    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.8628    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.6580    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    3.0739    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.2747    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    2.8923    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.7373   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.0396    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.3051    0.0935 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 16  1  0
 16 17  1  0
 15  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 02-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-DEC-12         0                                  
HETATM    1  C   UNK     0       5.280 -11.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.946 -12.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.946 -14.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.280 -14.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.614 -14.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.614 -12.650   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.613 -11.880   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.279 -12.650   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.613 -14.960   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.613 -16.500   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.280 -16.500   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.614 -17.270   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.947 -14.960   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.281 -14.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.947 -11.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.947 -10.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.281  -9.570   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1   15                                                  
CONECT    7    2    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0034046
HETATM    1  C1  UNL     1       4.112  -1.106  -0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.889  -1.439  -0.994  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.010  -0.463  -1.694  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.740  -0.292  -0.896  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.432  -0.909  -1.308  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.591  -0.765  -0.586  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.766  -1.370  -0.977  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.813  -2.161  -2.139  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.628   0.004   0.581  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.815   0.113   1.262  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.072  -0.868   2.270  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.454   0.611   0.976  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.509   1.374   2.140  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.818   2.750   2.073  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.710   0.464   0.249  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.883   1.077   0.655  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.305   2.353   0.287  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.759  -1.798  -0.064  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.448  -0.103  -0.754  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.535  -2.447  -0.817  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.511   0.532  -1.691  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.705  -0.784  -2.691  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.382  -1.501  -2.221  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.916  -2.786  -2.303  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.036  -1.498  -3.025  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.703  -2.838  -2.059  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.161  -0.952   2.896  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.159  -1.863   1.754  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.978  -0.658   2.835  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.671   3.074   1.034  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.144   3.275   2.793  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.867   2.892   2.393  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.828   2.737  -0.654  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.078   3.040   1.153  1.00  0.00           H  
HETATM   35  H18 UNL     1       3.401   2.305   0.094  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5    5   15
CONECT    5    6   23
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   24   25   26
CONECT    9   10   12
CONECT   10   11
CONECT   11   27   28   29
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   30   31   32
CONECT   15   16
CONECT   16   17
CONECT   17   33   34   35
END

HMDB0034046
     RDKit          3D
1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.1115   -1.1064   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.4385   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.4630   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.2919   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -0.9091   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7653   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -1.3705   -0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -2.1612   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.0042    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.1126    1.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.8682    2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    0.6110    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    1.3737    2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    2.7495    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.4642    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.0768    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    2.3535    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -1.7976   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.1029   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -2.4466   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    0.5324   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.7841   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.5010   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -2.7857   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -1.4976   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -2.8381   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.9524    2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -1.8628    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.6580    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    3.0739    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.2747    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    2.8923    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    2.7373   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    3.0396    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.3051    0.0935 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 16  1  0
 16 17  1  0
 15  4  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetramethoxy-5-(2)-propenylbenzene	HMDB
1-Allyl-2,3,4,5-tetramethoxy-benzene	HMDB
1-Allyl-2,3,4,5-tetramethoxybenzene	HMDB
2,3,4,5-Tetramethoxyallylbenzene	HMDB
6-Methoxyelemicin	HMDB
Benzene, 1-(2-propenyl)-2,3,4,5-tetramethoxy	HMDB

Chemical Formula

C₁₃H₁₈O₄

Average Molecular Weight

238.2796

Monoisotopic Molecular Weight

238.120509064

IUPAC Name

1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene

Traditional Name

1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene

CAS Registry Number

15361-99-6

SMILES

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

InChI Identifier

InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3

InChI Key

HRAXJWRHSUTMCS-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

benzenetriol (CHEBI:70354 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034046)

Cellular substructure

Membrane (HMDB: HMDB0034046)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034046)

Source

Exogenous

Food

Food (HMDB: HMDB0034046)

Herb and spice

Herb

Parsley (FooDB: FOOD00131)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034046)

Not Available

Nutrient (HMDB: HMDB0034046)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	25 °C	Not Available
Boiling Point	307.00 to 309.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	78.55 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.427 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.44	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.2 m³·mol⁻¹	ChemAxon
Polarizability	25.51 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]+	157.112	31661259
DarkChem	[M-H]-	153.804	31661259
DeepCCS	[M+H]+	155.325	30932474
DeepCCS	[M-H]-	152.967	30932474
DeepCCS	[M-2H]-	185.955	30932474
DeepCCS	[M+Na]+	161.419	30932474
AllCCS	[M+H]+	154.0	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	156.9	32859911
AllCCS	[M+Na-2H]-	157.3	32859911
AllCCS	[M+HCOO]-	157.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene	COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1	2349.6	Standard polar	33892256
1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene	COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1	1607.4	Standard non polar	33892256
1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene	COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1	1585.5	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 - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-1490000000-9825bac01d86b981f7f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 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 - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Positive-QTOF	splash10-000i-0090000000-3cc576c3f05d2dd61446	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Positive-QTOF	splash10-000i-2390000000-46911cf40443f42aa1f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Positive-QTOF	splash10-0006-4920000000-486babd6c9ce933541f8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Negative-QTOF	splash10-000i-0090000000-c7f3f3166420ea8d20e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Negative-QTOF	splash10-0079-0690000000-982c0dc4de2a8eb1eb4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Negative-QTOF	splash10-000i-4900000000-17cc231940aaf30201e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Positive-QTOF	splash10-000i-0090000000-9ad35875f40aa40c6555	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Positive-QTOF	splash10-000i-0190000000-7cbd688beaf4e6cbfff0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Positive-QTOF	splash10-014i-9510000000-7faa9b21c8fe4ce08444	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 10V, Negative-QTOF	splash10-000i-0090000000-32964babd9f4613f1125	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 20V, Negative-QTOF	splash10-052r-0490000000-53c288cdd47f3cc8747a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene 40V, Negative-QTOF	splash10-000i-7970000000-0f59f52b8598ea20ed26	2021-09-24	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

FDB012288

KNApSAcK ID

C00054158

Chemspider ID

536429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

617233

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1597911

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 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene (HMDB0034046)

MOL for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

3D MOL for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

3D SDF for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

3D-SDF for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

PDB for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

3D PDB for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

SMILES for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

INCHI for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

Structure for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

3D Structure for HMDB0034046 (1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra