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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:10 UTC

Update Date

2023-02-21 17:19:20 UTC

HMDB ID

HMDB0029872

Secondary Accession Numbers

HMDB29872

Metabolite Identification

Common Name

gamma-Asarone

Description

gamma-Asarone, also known as g-asarone or isoasarone, 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 a significant number of articles have been published on gamma-Asarone.

Structure

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

HMDB0029872
     RDKit          3D
gamma-Asarone
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.2933   -0.4339   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -0.5695    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.3789   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6568   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -1.4310   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.8626   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -1.6136   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -3.0093   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.5328   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.0840   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.7094   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.2735   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.7136   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.4433   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.8191   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -0.9089   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    0.1695   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -0.0767    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -1.8919   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -2.2458    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.5187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -3.3666   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.3527    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -3.3610   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.5707    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.8450   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    1.5280   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    2.3456   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    3.1413    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.4039   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    3.0979   -0.9209 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  2  0
 13 14  1  0
 14 15  1  0
 13  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
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END


  Mrv0541 02241219382D          

 15 15  0  0  0  0            999 V2000
    0.8635   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029872

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(OC)C=C1CC=C

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

> <INCHI_KEY>
AUNAUZZQBAIQFJ-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.660768452815944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.00

> <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>
-4.394696545621641

> <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>
1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029872
     RDKit          3D
gamma-Asarone
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.2933   -0.4339   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -0.5695    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.3789   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6568   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -1.4310   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.8626   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -1.6136   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -3.0093   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.5328   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.0840   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.7094   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.2735   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.7136   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.4433   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.8191   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -0.9089   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    0.1695   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -0.0767    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -1.8919   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -2.2458    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.5187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -3.3666   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.3527    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -3.3610   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.5707    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.8450   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    1.5280   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    2.3456   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    3.1413    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.4039   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    3.0979   -0.9209 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  2  0
 13 14  1  0
 14 15  1  0
 13  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
 12 28  1  0
 15 29  1  0
 15 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  C   UNK     0       1.612  -3.281   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.694  -1.698   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.389  -0.881   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.999  -1.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.303  -0.831   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.691  -1.598   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.997  -0.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.445   3.151   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.526   1.569   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.221   0.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.915   1.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.389   0.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.777   1.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.859   2.920   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.165   3.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0029872
HETATM    1  C1  UNL     1      -4.293  -0.434  -0.484  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.278  -0.569   0.341  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.117  -1.379  -0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.834  -0.657  -0.066  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.303  -1.431  -0.073  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.524  -0.863  -0.116  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.697  -1.614  -0.125  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.733  -3.009  -0.093  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.706   0.533  -0.155  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.877   1.084  -0.197  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.001   1.709  -0.240  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.520   1.274  -0.144  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.730   0.714  -0.101  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.889   1.443  -0.091  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.037   2.819  -0.119  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.312  -0.909  -1.457  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.139   0.170  -0.189  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.306  -0.077   1.302  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.324  -1.892  -1.007  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.009  -2.246   0.694  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.256  -2.519  -0.045  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.941  -3.367  -0.812  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.463  -3.353   0.931  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.743  -3.361  -0.388  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.693   1.571   0.646  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.874   2.845  -0.252  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.633   1.528  -1.168  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.638   2.346  -0.172  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.440   3.141   0.871  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.128   3.404  -0.309  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.766   3.098  -0.921  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5    5   13
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   13   28
CONECT   13   14
CONECT   14   15
CONECT   15   29   30   31
END

HMDB0029872
     RDKit          3D
gamma-Asarone
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.2933   -0.4339   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784   -0.5695    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.3789   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6568   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -1.4310   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -0.8626   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -1.6136   -0.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -3.0093   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.5328   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.0840   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.7094   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.2735   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.7136   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.4433   -0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.8191   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -0.9089   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    0.1695   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -0.0767    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -1.8919   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -2.2458    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.5187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9412   -3.3666   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.3527    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -3.3610   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932    1.5707    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.8450   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    1.5280   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    2.3456   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    3.1413    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.4039   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    3.0979   -0.9209 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  2  0
 13 14  1  0
 14 15  1  0
 13  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
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g-Asarone	Generator
Γ-asarone	Generator
1,2,4-Trimethoxy-5-(2-propenyl)-benzene	HMDB
1-Allyl-2,4,5-trimethoxybenzene	HMDB
2,4,5-Trimethoxyallylbenzene	HMDB
Euasarone	HMDB
Isoasarone	HMDB
Sekishon	HMDB
(e)-Asarone	HMDB
2,4,5-Trimethoxypropen-1-ylbenzene	HMDB
alpha-Asarone	HMDB
Asarone	HMDB
beta-Asarone	HMDB
cis-beta-Asarone	HMDB
Asarone, (e)-isomer	HMDB
cis-Isoelemicin	HMDB
(Z)-Asarone	HMDB
Asarone, (Z)-isomer	HMDB
cis-Isoasarone	HMDB
trans-Asarone	HMDB
gamma-Asarone	KEGG

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5353-15-1

SMILES

COC1=CC(OC)=C(OC)C=C1CC=C

InChI Identifier

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

InChI Key

AUNAUZZQBAIQFJ-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:81353 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029872)
Cell membrane (HMDB: HMDB0029872)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029872)

Source

Endogenous

Endogenous (HMDB: HMDB0029872)

Plant

Plant (HMDB: HMDB0029872)

Exogenous

Food

Food (HMDB: HMDB0029872)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	87.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3	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	22.66 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]+	147.973	31661259
DarkChem	[M-H]-	147.665	31661259
DeepCCS	[M+H]+	147.317	30932474
DeepCCS	[M-H]-	144.959	30932474
DeepCCS	[M-2H]-	179.743	30932474
DeepCCS	[M+Na]+	154.96	30932474
AllCCS	[M+H]+	146.6	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.5	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
gamma-Asarone	COC1=CC(OC)=C(OC)C=C1CC=C	2256.6	Standard polar	33892256
gamma-Asarone	COC1=CC(OC)=C(OC)C=C1CC=C	1549.8	Standard non polar	33892256
gamma-Asarone	COC1=CC(OC)=C(OC)C=C1CC=C	1562.2	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 - gamma-Asarone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-1900000000-4649f33292c90ff759e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Asarone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Asarone 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 - gamma-Asarone 10V, Positive-QTOF	splash10-0a4i-0290000000-6cf3105b3701707e31ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Positive-QTOF	splash10-0a4l-3970000000-b406b55ae2fd9f8115ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Positive-QTOF	splash10-01ox-5900000000-c94fa7446dfec47971fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 10V, Negative-QTOF	splash10-0a4i-0090000000-92e05c63e4d5d2bb0ad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Negative-QTOF	splash10-0a4m-0930000000-02f7c263c6df8bfa6393	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Negative-QTOF	splash10-0bt9-3900000000-b9935bae41ab766f846b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 10V, Positive-QTOF	splash10-0a4i-0090000000-48e778bb33693fbfbece	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Positive-QTOF	splash10-0a4i-0390000000-78c563a7e431bf609152	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Positive-QTOF	splash10-014i-8900000000-71c379564b68649ad6c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 10V, Negative-QTOF	splash10-0a4i-0090000000-65fdf834be31e8e78310	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 20V, Negative-QTOF	splash10-0a4i-0970000000-62d17e234a9d063c72f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Asarone 40V, Negative-QTOF	splash10-0bt9-9810000000-11edd9211ea1e5923104	2021-09-24	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

636750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1635391

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 gamma-Asarone (HMDB0029872)

MOL for HMDB0029872 (gamma-Asarone)

3D MOL for HMDB0029872 (gamma-Asarone)

3D SDF for HMDB0029872 (gamma-Asarone)

3D-SDF for HMDB0029872 (gamma-Asarone)

PDB for HMDB0029872 (gamma-Asarone)

3D PDB for HMDB0029872 (gamma-Asarone)

SMILES for HMDB0029872 (gamma-Asarone)

INCHI for HMDB0029872 (gamma-Asarone)

Structure for HMDB0029872 (gamma-Asarone)

3D Structure for HMDB0029872 (gamma-Asarone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra