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Showing metabocard for 8-Methoxy-6,7-methylenedioxycoumarin (HMDB0039820)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:21:28 UTC
Update Date2022-03-07 02:56:21 UTC
HMDB IDHMDB0039820
Secondary Accession Numbers
  • HMDB39820
Metabolite Identification
Common Name8-Methoxy-6,7-methylenedioxycoumarin
Description8-Methoxy-6,7-methylenedioxycoumarin 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 8-Methoxy-6,7-methylenedioxycoumarin.
Structure
Data?1563863443
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)


  Mrv0541 05061311252D          

 16 18  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)

HMDB0039820
     RDKit          3D
8-Methoxy-6,7-methylenedioxycoumarin
 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.5368    3.0064   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    2.1364    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    0.7701    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -0.0038    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -1.3581    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.9734    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.2395    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.8461   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -1.0180   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.3361   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.0821   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.8561    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.1324    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.7797    0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -0.6321    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    0.3810    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    2.7332   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    4.0608    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    2.9682   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -3.0512   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.9247   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.4477   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.7151    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.4736   -0.8391 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
  5 14  1  0
 14 15  1  0
 15 16  1  0
 13  3  1  0
 16  4  1  0
 13  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 15 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)


  Mrv0541 05061311252D          

 16 18  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039820

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC(=O)C=CC2=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3

> <INCHI_KEY>
GDJFGAQXNUYMPM-UHFFFAOYSA-N

> <FORMULA>
C11H8O5

> <MOLECULAR_WEIGHT>
220.1782

> <EXACT_MASS>
220.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.619049138061968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.2489218173333332

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.569743830510108

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
53.77870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)

HMDB0039820
     RDKit          3D
8-Methoxy-6,7-methylenedioxycoumarin
 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.5368    3.0064   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    2.1364    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    0.7701    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -0.0038    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -1.3581    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.9734    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.2395    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.8461   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -1.0180   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    0.3361   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.0821   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.8561    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.1324    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.7797    0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -0.6321    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    0.3810    0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    2.7332   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    4.0608    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    2.9682   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -3.0512   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.9247   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.4477   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.7151    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -0.4736   -0.8391 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
  5 14  1  0
 14 15  1  0
 15 16  1  0
 13  3  1  0
 16  4  1  0
 13  7  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 15 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)

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       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5   14   15                                                       
CONECT    6    2    4    9                                                  
CONECT    7    4   10   14                                                  
CONECT    8    3   12   16                                                  
CONECT    9    6   11   16                                                  
CONECT   10    7   11   15                                                  
CONECT   11    9   10   13                                                  
CONECT   12    8                                                            
CONECT   13    1   11                                                       
CONECT   14    5    7                                                       
CONECT   15    5   10                                                       
CONECT   16    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)

COMPND    HMDB0039820
HETATM    1  C1  UNL     1      -0.537   3.006  -0.332  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.319   2.136   0.773  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.268   0.770   0.533  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.417  -0.004   0.584  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.407  -1.358   0.353  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.206  -1.973   0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.948  -1.239   0.001  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.157  -1.846  -0.293  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.264  -1.018  -0.327  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.197   0.336  -0.087  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.234   1.082  -0.125  1.00  0.00           O  
HETATM   12  O3  UNL     1       2.023   0.856   0.186  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.919   0.132   0.238  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.728  -1.780   0.490  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.555  -0.632   0.247  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.744   0.381   0.859  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.489   2.733  -0.845  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.604   4.061   0.035  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.323   2.968  -1.043  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.184  -3.051  -0.127  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.234  -2.925  -0.487  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.230  -1.448  -0.552  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.537  -0.715   0.698  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.535  -0.474  -0.839  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   16
CONECT    5    6    6   14
CONECT    6    7   20
CONECT    7    8   13   13
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   12
CONECT   12   13
CONECT   14   15
CONECT   15   16   23   24
END
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SMILES for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)

COC1=C2OC(=O)C=CC2=CC2=C1OCO2
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INCHI for HMDB0039820 (8-Methoxy-6,7-methylenedioxycoumarin)

InChI=1S/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6,7-Methylenedioxy-8-methoxycoumarinHMDB
Chemical FormulaC11H8O5
Average Molecular Weight220.1782
Monoisotopic Molecular Weight220.037173366
IUPAC Name4-methoxy-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
Traditional Name4-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-6-one
CAS Registry Number81558-03-4
SMILES
COC1=C2OC(=O)C=CC2=CC2=C1OCO2
InChI Identifier
InChI=1S/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3
InChI KeyGDJFGAQXNUYMPM-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
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Acetal
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point200 - 202 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1324 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.72 g/LALOGPS
logP1.24ALOGPS
logP1.25ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.78 m³·mol⁻¹ChemAxon
Polarizability20.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.99831661259
DarkChem[M-H]-146.27431661259
DeepCCS[M+H]+139.71630932474
DeepCCS[M-H]-137.29230932474
DeepCCS[M-2H]-172.47930932474
DeepCCS[M+Na]+147.95530932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.132859911
AllCCS[M+NH4]+149.432859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-146.832859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-145.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.85 minutes32390414
Predicted by Siyang on May 30, 202212.3231 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1644.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid405.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid146.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid430.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid567.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid896.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid339.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1414.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate469.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA419.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water114.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Methoxy-6,7-methylenedioxycoumarinCOC1=C2OC(=O)C=CC2=CC2=C1OCO23099.0Standard polar33892256
8-Methoxy-6,7-methylenedioxycoumarinCOC1=C2OC(=O)C=CC2=CC2=C1OCO21957.4Standard non polar33892256
8-Methoxy-6,7-methylenedioxycoumarinCOC1=C2OC(=O)C=CC2=CC2=C1OCO22059.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-0910000000-3c82d038373dd95394252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 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 - 8-Methoxy-6,7-methylenedioxycoumarin 10V, Positive-QTOFsplash10-00di-0090000000-f532978a8130e9824f4d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 20V, Positive-QTOFsplash10-00di-0090000000-7b2a773a2d9be55d60072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 40V, Positive-QTOFsplash10-0203-0910000000-fe3a8b06a1a2e5377b562016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 10V, Negative-QTOFsplash10-014i-0290000000-bc7018299e403e67c1562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 20V, Negative-QTOFsplash10-014i-0390000000-70503b00dc33667babed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 40V, Negative-QTOFsplash10-00or-0900000000-a713054ac63a0fc43fb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 10V, Negative-QTOFsplash10-014i-0090000000-14770cf7860b327662b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 20V, Negative-QTOFsplash10-014i-0190000000-38fc5c1667b0e95d65462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 40V, Negative-QTOFsplash10-03y3-1900000000-5dfa6f4d2c392af0f1e42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 10V, Positive-QTOFsplash10-00di-0090000000-3adb0453199e56a12b862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 20V, Positive-QTOFsplash10-00di-0190000000-de5323f760548eda1fec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxy-6,7-methylenedioxycoumarin 40V, Positive-QTOFsplash10-00b9-0940000000-17e948bcbf53fd00da1c2021-09-24Wishart 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 IDFDB019471
KNApSAcK IDC00019963
Chemspider ID24646620
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13704005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880421
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.. .