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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:01 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032656

Secondary Accession Numbers

HMDB32656

Metabolite Identification

Common Name

(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one

Description

(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one.

Structure

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

HMDB0032656
     RDKit          3D
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.4255   -1.9417   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -0.9553    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.3553    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.1557   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.7618    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.4626    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.7345    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.9950    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -2.2087    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -1.1483    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -1.4038    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.0282    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.2666    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    1.5168   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.7490   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    3.1274   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -1.8074   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.7982   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -2.9615    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    0.7285    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.2165   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.2686    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.7739    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -3.1894    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.2931   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    3.0907   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    3.7740   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.5852    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  5  1  0
 13  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END


  Mrv0541 05061306372D          

 16 17  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032656

> <DATABASE_NAME>
hmdb

> <SMILES>
CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-

> <INCHI_KEY>
GENWIQAWAHKDHA-WAYWQWQTSA-N

> <FORMULA>
C13H12O3

> <MOLECULAR_WEIGHT>
216.2326

> <EXACT_MASS>
216.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.69198129634049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(Z)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.555897991

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7169787676562995

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
63.00500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032656
     RDKit          3D
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.4255   -1.9417   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -0.9553    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.3553    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.1557   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.7618    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.4626    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.7345    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.9950    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -2.2087    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -1.1483    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -1.4038    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.0282    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.2666    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    1.5168   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.7490   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    3.1274   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -1.8074   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.7982   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -2.9615    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    0.7285    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.2165   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.2686    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.7739    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -3.1894    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.2931   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    3.0907   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    3.7740   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.5852    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  5  1  0
 13  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   15                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5    6   10                                                       
CONECT    6    5   15                                                       
CONECT    7    9   12                                                       
CONECT    8   10   11                                                       
CONECT    9    1    7   10                                                  
CONECT   10    5    8    9                                                  
CONECT   11    3    8   12                                                  
CONECT   12    7   11   16                                                  
CONECT   13    4   14   16                                                  
CONECT   14   13                                                            
CONECT   15    2    6                                                       
CONECT   16   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032656
HETATM    1  C1  UNL     1       3.426  -1.942  -0.241  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.781  -0.955   0.548  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.957   0.355   0.215  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.956   1.156  -0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.578   0.762   0.073  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.065  -0.463   0.378  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.316  -0.735   0.426  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.770  -1.995   0.741  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.134  -2.209   0.774  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.998  -1.148   0.489  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.229  -1.404   0.534  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.519   0.028   0.195  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.219   0.267   0.155  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.738   1.517  -0.157  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.385   1.749  -0.195  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.104   3.127  -0.541  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.028  -1.807  -1.278  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.518  -1.798  -0.296  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.253  -2.962   0.141  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.010   0.728   0.137  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.212   2.217  -0.273  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.731  -1.269   0.595  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.053  -2.774   0.952  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.491  -3.189   1.019  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.458   2.293  -0.368  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.777   3.091  -1.428  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.746   3.774  -0.839  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.659   3.585   0.289  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6    6   15
CONECT    6    7   22
CONECT    7    8   13   13
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   26   27   28
END

HMDB0032656
     RDKit          3D
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.4255   -1.9417   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -0.9553    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.3553    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.1557   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.7618    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.4626    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -0.7345    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.9950    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -2.2087    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -1.1483    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -1.4038    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187    0.0282    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.2666    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    1.5168   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.7490   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    3.1274   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -1.8074   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.7982   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -2.9615    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    0.7285    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.2165   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.2686    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.7739    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -3.1894    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.2931   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    3.0907   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    3.7740   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    3.5852    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15  5  1  0
 13  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 14 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₃

Average Molecular Weight

216.2326

Monoisotopic Molecular Weight

216.07864425

IUPAC Name

6-[(Z)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one

Traditional Name

6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one

CAS Registry Number

195259-91-7

SMILES

CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C

InChI Identifier

InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5-

InChI Key

GENWIQAWAHKDHA-WAYWQWQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Styrene
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032656)

Cellular substructure

Membrane (HMDB: HMDB0032656)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032656)

Source

Endogenous

Endogenous (HMDB: HMDB0032656)

Plant

Plant (HMDB: HMDB0032656)

Exogenous

Food

Food (HMDB: HMDB0032656)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 170 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	559.7 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	0.03 g/L	ALOGPS
logP	2.91	ALOGPS
logP	2.56	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63 m³·mol⁻¹	ChemAxon
Polarizability	22.69 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]+	149.706	31661259
DarkChem	[M-H]-	145.806	31661259
DeepCCS	[M+H]+	151.248	30932474
DeepCCS	[M-H]-	148.852	30932474
DeepCCS	[M-2H]-	181.852	30932474
DeepCCS	[M+Na]+	157.27	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.0	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	151.4	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one	CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C	2800.8	Standard polar	33892256
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one	CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C	2054.2	Standard non polar	33892256
(Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one	CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C	2172.9	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 - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0910000000-f86e04b52941801d0c98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 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 - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOF	splash10-014i-0590000000-5eeb9c283464f6e3369b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOF	splash10-014i-1980000000-a536f0e34267c883c679	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOF	splash10-014r-1900000000-9a620f9279c7bec036a3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOF	splash10-014i-0290000000-333cad0083fa47245727	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOF	splash10-014i-1790000000-44b35c5ade6d4ffd8067	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOF	splash10-00kf-2900000000-72bb734e750e442024cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOF	splash10-00di-0900000000-3f44d5db68c8c3181750	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOF	splash10-00di-0910000000-9cafd0fd863764f24523	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOF	splash10-00yi-0900000000-fbfc74820c6afcb2513d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOF	splash10-00xr-0960000000-7745952f3327f38ea2de	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOF	splash10-00di-0900000000-cef1fd698415889d151c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOF	splash10-00or-0910000000-d887be3b4fae84aa3750	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

FDB010606

KNApSAcK ID

Not Available

Chemspider ID

4477786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319497

PDB ID

Not Available

ChEBI ID

174093

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830641

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 (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one (HMDB0032656)

MOL for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

3D MOL for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

3D SDF for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

3D-SDF for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

PDB for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

3D PDB for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

SMILES for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

INCHI for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

Structure for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

3D Structure for HMDB0032656 ((Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra