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Showing metabocard for 7-Methoxy-6-methyl-2H-1-benzopyran-2-one (HMDB0032991)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:07 UTC
Update Date2023-02-21 17:22:57 UTC
HMDB IDHMDB0032991
Secondary Accession Numbers
  • HMDB32991
Metabolite Identification
Common Name7-Methoxy-6-methyl-2H-1-benzopyran-2-one
Description7-Methoxy-6-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). 7-Methoxy-6-methyl-2H-1-benzopyran-2-one has been detected, but not quantified in, herbs and spices. This could make 7-methoxy-6-methyl-2H-1-benzopyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Methoxy-6-methyl-2H-1-benzopyran-2-one.
Structure
Data?1677000177
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)


  Mrv0541 05061306502D          

 14 15  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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)

HMDB0032991
     RDKit          3D
7-Methoxy-6-methyl-2H-1-benzopyran-2-one
 24 25  0  0  0  0  0  0  0  0999 V2000
    2.8907    1.8818    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.5144    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.1360    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    1.0965   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.7283   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.6677   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    1.4039   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.2640   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.0839   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -0.9395   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -0.6100   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -1.5774   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -1.2197   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -2.1921   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.2283    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    2.0450    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.4329   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    2.1652    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.2158   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -1.9759   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.6290   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -2.4538   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -3.0984    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.7362    0.5626 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
 11  5  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)


  Mrv0541 05061306502D          

 14 15  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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032991

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-7-5-8-3-4-11(12)14-10(8)6-9(7)13-2/h3-6H,1-2H3

> <INCHI_KEY>
XROAZTOPXRDRAO-UHFFFAOYSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.1953

> <EXACT_MASS>
190.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.51709765453526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-6-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.1391097389999993

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828535932829669

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
53.05300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-6-methylchromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)

HMDB0032991
     RDKit          3D
7-Methoxy-6-methyl-2H-1-benzopyran-2-one
 24 25  0  0  0  0  0  0  0  0999 V2000
    2.8907    1.8818    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.5144    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.1360    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    1.0965   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.7283   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.6677   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    1.4039   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.2640   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.0839   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -0.9395   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -0.6100   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -1.5774   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -1.2197   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -2.1921   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.2283    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    2.0450    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.4329   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    2.1652    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.2158   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -1.9759   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.6290   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -2.4538   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -3.0984    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.7362    0.5626 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
 11  5  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 14 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)

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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   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  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    5    9                                                  
CONECT    8    3    5   10                                                  
CONECT    9    6    7   13                                                  
CONECT   10    6    8   14                                                  
CONECT   11    4   12   14                                                  
CONECT   12   11                                                            
CONECT   13    2    9                                                       
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)

COMPND    HMDB0032991
HETATM    1  C1  UNL     1       2.891   1.882   0.448  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.566   0.514   0.285  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.235   0.136   0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.276   1.096  -0.054  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.041   0.728  -0.305  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.979   1.668  -0.388  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.239   1.404  -0.622  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.150   2.264  -0.706  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.597   0.084  -0.787  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.652  -0.939  -0.709  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.335  -0.610  -0.461  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.346  -1.577  -0.372  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.956  -1.220  -0.125  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.059  -2.192  -0.017  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.436   2.228   1.405  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.977   2.045   0.476  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.431   2.433  -0.424  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.470   2.165   0.064  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.616  -0.216  -0.982  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.908  -1.976  -0.835  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.599  -2.629  -0.499  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.503  -2.454  -1.014  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.763  -3.098   0.550  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.898  -1.736   0.563  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14
CONECT   14   22   23   24
END
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SMILES for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)

COC1=CC2=C(C=CC(=O)O2)C=C1C
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INCHI for HMDB0032991 (7-Methoxy-6-methyl-2H-1-benzopyran-2-one)

InChI=1S/C11H10O3/c1-7-5-8-3-4-11(12)14-10(8)6-9(7)13-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Methoxy-6-methylcoumarinHMDB
Chemical FormulaC11H10O3
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
IUPAC Name7-methoxy-6-methyl-2H-chromen-2-one
Traditional Name7-methoxy-6-methylchromen-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1C
InChI Identifier
InChI=1S/C11H10O3/c1-7-5-8-3-4-11(12)14-10(8)6-9(7)13-2/h3-6H,1-2H3
InChI KeyXROAZTOPXRDRAO-UHFFFAOYSA-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).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point135 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.21ALOGPS
logP2.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.05 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.21631661259
DarkChem[M-H]-143.36231661259
DeepCCS[M+H]+142.09930932474
DeepCCS[M-H]-139.70430932474
DeepCCS[M-2H]-174.04230932474
DeepCCS[M+Na]+148.82530932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-140.532859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methoxy-6-methyl-2H-1-benzopyran-2-oneCOC1=CC2=C(C=CC(=O)O2)C=C1C2674.9Standard polar33892256
7-Methoxy-6-methyl-2H-1-benzopyran-2-oneCOC1=CC2=C(C=CC(=O)O2)C=C1C1781.1Standard non polar33892256
7-Methoxy-6-methyl-2H-1-benzopyran-2-oneCOC1=CC2=C(C=CC(=O)O2)C=C1C1834.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one EI-B (Non-derivatized)splash10-01oy-8900000000-ca2e5b9ca6816091d2db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one EI-B (Non-derivatized)splash10-01oy-8900000000-ca2e5b9ca6816091d2db2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dm-0900000000-dc2412c61f20cfc5bded2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOFsplash10-000i-0900000000-26ec3fe5ca78ed5525f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOFsplash10-000i-0900000000-81711c4f5c5b45e5a6c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOFsplash10-05xr-2900000000-93d4a420576be8e0ed152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 10V, Negative-QTOFsplash10-000i-0900000000-45febdcae9d40957ea032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 20V, Negative-QTOFsplash10-000i-0900000000-45febdcae9d40957ea032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 40V, Negative-QTOFsplash10-0bw9-2900000000-0c992b3b3a839c96e72c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOFsplash10-0006-0900000000-f2838f01aab6b9e8cb772016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOFsplash10-0006-0900000000-2f8348084560da040d6c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOFsplash10-01yy-3900000000-6c31cf5bd9028bd105bf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 10V, Positive-QTOFsplash10-0006-0900000000-7188fe6f113723eeef7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 20V, Positive-QTOFsplash10-0006-0900000000-0663e0e5618ca5226ad62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-6-methyl-2H-1-benzopyran-2-one 40V, Positive-QTOFsplash10-009b-2900000000-46487bb7721088c087c12021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010980
KNApSAcK IDNot Available
Chemspider ID9281280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11106144
PDB IDNot Available
ChEBI ID172432
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .