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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:48:20 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041151

Secondary Accession Numbers

HMDB41151

Metabolite Identification

Common Name

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)

Description

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) has been detected, but not quantified in, fruits. This could make 7-hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside).

Structure

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


  Mrv0541 05061312252D          

 49 54  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 33  1  0  0  0  0
M  END

HMDB0041151
     RDKit          3D
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylgl...
 81 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312252D          

 49 54  0  0  0  0            999 V2000
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    3.8520    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 16  4  2  0  0  0  0
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 49 26  1  0  0  0  0
 49 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041151

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

> <INCHI_KEY>
MRZUIFKFQDDCQC-TWGQIWQCSA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.6089

> <EXACT_MASS>
680.174120354

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
68.51344150359266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.646480006666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695089229493703

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398348274609779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093002711879

> <JCHEM_POLAR_SURFACE_AREA>
198.12999999999994

> <JCHEM_REFRACTIVITY>
166.57060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041151
     RDKit          3D
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylgl...
 81 86  0  0  0  0  0  0  0  0999 V2000
   -4.9353   -0.6877    5.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -2.310   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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.187   8.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.656   8.436   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.814   7.190   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4    7   16                                                       
CONECT    5    8   16                                                       
CONECT    6    9   16                                                       
CONECT    7    4   17                                                       
CONECT    8    5   17                                                       
CONECT    9    6   26                                                       
CONECT   10   18   21                                                       
CONECT   11   20   22                                                       
CONECT   12   23   24                                                       
CONECT   13   25   35                                                       
CONECT   14   19   44                                                       
CONECT   15   45   46                                                       
CONECT   16    4    5    6                                                  
CONECT   17    7    8   36                                                  
CONECT   18   10   19   20                                                  
CONECT   19   14   18   28                                                  
CONECT   20   11   18   41                                                  
CONECT   21   10   22   45                                                  
CONECT   22   11   21   46                                                  
CONECT   23   12   27   44                                                  
CONECT   24   12   31   47                                                  
CONECT   25   13   29   48                                                  
CONECT   26    9   37   49                                                  
CONECT   27   23   28   32                                                  
CONECT   28   19   27   38                                                  
CONECT   29   25   30   39                                                  
CONECT   30   29   33   40                                                  
CONECT   31   24   32   42                                                  
CONECT   32   27   31   43                                                  
CONECT   33   30   34   49                                                  
CONECT   34   33   47   48                                                  
CONECT   35   13                                                            
CONECT   36   17                                                            
CONECT   37   26                                                            
CONECT   38   28                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41    1   20                                                       
CONECT   42    2   31                                                       
CONECT   43    3   32                                                       
CONECT   44   14   23                                                       
CONECT   45   15   21                                                       
CONECT   46   15   22                                                       
CONECT   47   24   34                                                       
CONECT   48   25   34                                                       
CONECT   49   26   33                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0041151
HETATM    1  C1  UNL     1      -4.935  -0.688   5.437  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.812  -0.245   4.117  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.915  -0.019   3.310  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.164  -0.245   3.843  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.257  -0.016   3.030  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.098   0.420   1.739  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.857   0.643   1.214  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.745   0.421   2.010  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.398   0.652   1.485  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.476   1.346   2.241  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.266   1.574   1.792  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.837   1.171   0.611  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.571   1.434   0.189  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.091   1.008  -1.085  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.179   1.352  -1.353  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.965   1.236  -2.438  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.484   2.483  -2.776  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.281   2.585  -3.849  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.143   3.847  -3.655  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.904   3.722  -2.486  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.134   1.419  -4.209  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.433   1.662  -3.770  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.686   0.107  -3.669  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.650  -0.868  -3.623  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.174   0.331  -2.264  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.965  -0.812  -1.537  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.685  -1.084  -0.337  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.470  -0.184  -0.076  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.379  -2.315   0.329  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.887  -2.701   1.440  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.826  -2.034   2.276  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.994  -0.716   2.525  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.052  -0.245   3.266  1.00  0.00           C  
HETATM   34  C25 UNL     1       7.011  -1.062   3.813  1.00  0.00           C  
HETATM   35  O10 UNL     1       8.078  -0.589   4.561  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.868  -2.411   3.583  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.818  -2.887   2.843  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.944   0.310  -1.895  1.00  0.00           C  
HETATM   39  O11 UNL     1      -0.538  -0.144  -3.146  1.00  0.00           O  
HETATM   40  C29 UNL     1      -0.051  -1.504  -3.227  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.243   0.047  -1.448  1.00  0.00           C  
HETATM   42  O12 UNL     1      -3.084  -0.650  -2.272  1.00  0.00           O  
HETATM   43  C31 UNL     1      -3.265  -2.032  -2.338  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.689   0.467  -0.218  1.00  0.00           C  
HETATM   45  C33 UNL     1      -3.972   0.222   0.250  1.00  0.00           C  
HETATM   46  O13 UNL     1      -4.764  -0.409  -0.473  1.00  0.00           O  
HETATM   47  O14 UNL     1      -9.384   0.548   1.207  1.00  0.00           O  
HETATM   48  C34 UNL     1     -10.275  -0.059   2.094  1.00  0.00           C  
HETATM   49  O15 UNL     1      -9.602  -0.163   3.314  1.00  0.00           O  
HETATM   50  H1  UNL     1      -5.690  -0.027   5.951  1.00  0.00           H  
HETATM   51  H2  UNL     1      -4.013  -0.580   6.023  1.00  0.00           H  
HETATM   52  H3  UNL     1      -5.269  -1.721   5.562  1.00  0.00           H  
HETATM   53  H4  UNL     1      -7.315  -0.594   4.871  1.00  0.00           H  
HETATM   54  H5  UNL     1      -6.695   0.983   0.209  1.00  0.00           H  
HETATM   55  H6  UNL     1      -3.754   1.705   3.214  1.00  0.00           H  
HETATM   56  H7  UNL     1       0.081   1.989   0.858  1.00  0.00           H  
HETATM   57  H8  UNL     1       1.446   0.870  -3.333  1.00  0.00           H  
HETATM   58  H9  UNL     1       2.643   2.813  -4.735  1.00  0.00           H  
HETATM   59  H10 UNL     1       3.524   4.740  -3.549  1.00  0.00           H  
HETATM   60  H11 UNL     1       4.838   4.001  -4.489  1.00  0.00           H  
HETATM   61  H12 UNL     1       5.076   4.637  -2.156  1.00  0.00           H  
HETATM   62  H13 UNL     1       4.219   1.314  -5.332  1.00  0.00           H  
HETATM   63  H14 UNL     1       5.603   1.469  -2.836  1.00  0.00           H  
HETATM   64  H15 UNL     1       2.801  -0.201  -4.303  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.549  -0.463  -3.622  1.00  0.00           H  
HETATM   66  H17 UNL     1       3.951   0.949  -1.769  1.00  0.00           H  
HETATM   67  H18 UNL     1       2.620  -3.002  -0.182  1.00  0.00           H  
HETATM   68  H19 UNL     1       3.545  -3.706   1.839  1.00  0.00           H  
HETATM   69  H20 UNL     1       4.209  -0.024   2.188  1.00  0.00           H  
HETATM   70  H21 UNL     1       6.124   0.810   3.423  1.00  0.00           H  
HETATM   71  H22 UNL     1       8.946  -0.340   4.115  1.00  0.00           H  
HETATM   72  H23 UNL     1       7.616  -3.095   4.006  1.00  0.00           H  
HETATM   73  H24 UNL     1       5.714  -3.961   2.665  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.525  -2.048  -4.066  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.039  -1.534  -3.400  1.00  0.00           H  
HETATM   76  H27 UNL     1      -0.331  -2.061  -2.301  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.360  -2.267  -2.495  1.00  0.00           H  
HETATM   78  H29 UNL     1      -2.760  -2.521  -3.199  1.00  0.00           H  
HETATM   79  H30 UNL     1      -2.914  -2.576  -1.418  1.00  0.00           H  
HETATM   80  H31 UNL     1     -11.172   0.580   2.273  1.00  0.00           H  
HETATM   81  H32 UNL     1     -10.582  -1.064   1.697  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   53
CONECT    5    6    6   49
CONECT    6    7   47
CONECT    7    8    8   54
CONECT    8    9
CONECT    9   10   10   45
CONECT   10   11   55
CONECT   11   12
CONECT   12   13   13   44
CONECT   13   14   56
CONECT   14   15   38   38
CONECT   15   16
CONECT   16   17   25   57
CONECT   17   18
CONECT   18   19   21   58
CONECT   19   20   59   60
CONECT   20   61
CONECT   21   22   23   62
CONECT   22   63
CONECT   23   24   25   64
CONECT   24   65
CONECT   25   26   66
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   67
CONECT   30   31   68
CONECT   31   32   32   37
CONECT   32   33   69
CONECT   33   34   34   70
CONECT   34   35   36
CONECT   35   71
CONECT   36   37   37   72
CONECT   37   73
CONECT   38   39   41
CONECT   39   40
CONECT   40   74   75   76
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   77   78   79
CONECT   44   45
CONECT   45   46   46
CONECT   47   48
CONECT   48   49   80   81
END

HMDB0041151
     RDKit          3D
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylgl...
 81 86  0  0  0  0  0  0  0  0999 V2000
   -4.9353   -0.6877    5.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -0.2452    4.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -0.0188    3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643   -0.2448    3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2574   -0.0163    3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0985    0.4201    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    0.6429    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450    0.4210    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    0.6524    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.3459    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.5736    1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.1706    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.4339    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.0080   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.3516   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.2357   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    2.4834   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    2.5851   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    3.8469   -3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    3.7216   -2.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.4186   -4.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    1.6617   -3.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.1072   -3.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -0.8680   -3.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    0.3309   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -0.8125   -1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -1.0837   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -0.1838   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -2.3149    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -2.7007    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -2.0345    2.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -0.7155    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516   -0.2449    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108   -1.0622    3.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776   -0.5893    4.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -2.4111    3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   -2.8870    2.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.3098   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.1441   -3.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -1.5037   -3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.0472   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.6499   -2.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.0316   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.4672   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    0.2217    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -0.4089   -0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3842    0.5476    1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2750   -0.0594    2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -0.1625    3.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -0.0268    5.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -0.5795    6.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691   -1.7208    5.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -0.5941    4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946    0.9834    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7053    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.9890    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.8700   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    2.8133   -4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    4.7405   -3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    4.0011   -4.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.6375   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.3143   -5.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.4692   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.2005   -4.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -0.4633   -3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.9488   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -3.0025   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -3.7063    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -0.0244    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.8104    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463   -0.3401    4.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -3.0948    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -3.9615    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.0479   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -1.5338   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.0609   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -2.2674   -2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -2.5213   -3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -2.5764   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1717    0.5800    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5815   -1.0637    1.6966 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
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 48 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-P-coumaroylglucoside)	HMDB
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₂O₁₅

Average Molecular Weight

680.6089

Monoisotopic Molecular Weight

680.174120354

IUPAC Name

2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

158591-66-3

SMILES

COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

InChI Identifier

InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

InChI Key

MRZUIFKFQDDCQC-TWGQIWQCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Hexose monosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Styrene
Anisole
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041151)

Cellular substructure

Membrane (HMDB: HMDB0041151)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041151)

Source

Exogenous

Food

Food (HMDB: HMDB0041151)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041151)

Not Available

Nutrient (HMDB: HMDB0041151)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.57 m³·mol⁻¹	ChemAxon
Polarizability	68.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	247.301	30932474
DeepCCS	[M-H]-	245.332	30932474
DeepCCS	[M-2H]-	278.571	30932474
DeepCCS	[M+Na]+	253.151	30932474
AllCCS	[M+H]+	249.9	32859911
AllCCS	[M+H-H2O]+	249.1	32859911
AllCCS	[M+NH4]+	250.7	32859911
AllCCS	[M+Na]+	250.9	32859911
AllCCS	[M-H]-	243.3	32859911
AllCCS	[M+Na-2H]-	245.9	32859911
AllCCS	[M+HCOO]-	248.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)	COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O	7120.9	Standard polar	33892256
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)	COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O	5204.9	Standard non polar	33892256
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)	COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O	5946.9	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 - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9522014000-198f3e01a90275d447de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	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 - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-05fr-0509035000-0aacf2389d3ea4e9a8b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-05fr-0309001000-a6b5c8ad2645c084288d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-05fr-0429001000-792b831c1cc5c955a15f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-0200-0718169000-5e1d0dcf5e2919f2100b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-03k9-0906032000-ce00278c96448ef25d63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-03di-1902000000-de56f6060a681b738874	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-001i-0301009000-642a1de70fb26b0a7c61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-044i-1614039000-3faf3c0ae99ce5db1e52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-0aor-4912014000-3b4597906239b31a9ee1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-004i-0100009000-b3a540aa2f90c5e62987	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-0103-1606049000-1d9a89c59b89917e6077	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-014i-2901014000-1f5285d955bacfd039e6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021039

KNApSAcK ID

C00019588

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753042

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) (HMDB0041151)

MOL for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D MOL for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D SDF for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D-SDF for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

PDB for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D PDB for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

SMILES for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

INCHI for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

Structure for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D Structure for HMDB0041151 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra