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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:11 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036400

Secondary Accession Numbers

HMDB36400

Metabolite Identification

Common Name

2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside

Description

2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside has been detected, but not quantified in, fruits. This could make 2',7-dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside.

Structure

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


  Mrv0541 05061309072D          

 47 51  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  4  1  0  0  0  0
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 47 24  1  0  0  0  0
 47 33  1  0  0  0  0
M  END

HMDB0036400
     RDKit          3D
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside
 91 95  0  0  0  0  0  0  0  0999 V2000
   -5.5232   -5.7299    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7671   -3.9965    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309072D          

 47 51  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
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 47 24  1  0  0  0  0
 47 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036400

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3

> <INCHI_KEY>
OZZNZDSQQZCOEV-UHFFFAOYSA-N

> <FORMULA>
C33H44O14

> <MOLECULAR_WEIGHT>
664.6941

> <EXACT_MASS>
664.273106116

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83677188202913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.5119008126666668

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421298416331794

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899095664871643

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344904316

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994

> <JCHEM_REFRACTIVITY>
163.67120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036400
     RDKit          3D
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside
 91 95  0  0  0  0  0  0  0  0999 V2000
   -5.5232   -5.7299    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -5.2691    1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -3.9965    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -3.7372    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.4813    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.4413    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -0.1263    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.4566    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.0310    2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    0.1413    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    0.4983    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.6756    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7976    3.0057    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 78  1  0
 31 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  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   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   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   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   9.240   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   42                                                            
CONECT    4    8   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   16                                                       
CONECT    7    9   17                                                       
CONECT    8    4   19                                                       
CONECT    9    7   18                                                       
CONECT   10    5   20                                                       
CONECT   11    6   21                                                       
CONECT   12   17   22                                                       
CONECT   13   23   34                                                       
CONECT   14   24   35                                                       
CONECT   15    1    2    4                                                  
CONECT   16    5    6   31                                                  
CONECT   17    7   12   42                                                  
CONECT   18    9   20   22                                                  
CONECT   19    8   21   31                                                  
CONECT   20   10   18   43                                                  
CONECT   21   11   19   44                                                  
CONECT   22   12   18   45                                                  
CONECT   23   13   25   46                                                  
CONECT   24   14   26   47                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   28   37                                                  
CONECT   27   25   29   38                                                  
CONECT   28   26   30   39                                                  
CONECT   29   27   32   40                                                  
CONECT   30   28   33   41                                                  
CONECT   31   16   19   43                                                  
CONECT   32   29   44   46                                                  
CONECT   33   30   45   47                                                  
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42    3   17                                                       
CONECT   43   20   31                                                       
CONECT   44   21   32                                                       
CONECT   45   22   33                                                       
CONECT   46   23   32                                                       
CONECT   47   24   33                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0036400
HETATM    1  C1  UNL     1      -5.523  -5.730   0.734  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.299  -5.269   1.199  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.767  -3.997   1.057  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.536  -3.737   1.612  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.914  -2.481   1.528  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.528  -1.441   0.867  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.823  -0.126   0.734  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.582   0.457   2.105  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.412   0.031   2.872  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.784   0.141   1.963  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.996   0.498   2.496  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.095   0.676   1.668  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.026   0.508   0.318  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.101   0.685  -0.543  1.00  0.00           O  
HETATM   15  C13 UNL     1       5.401   1.003  -0.160  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.402   0.294  -0.784  1.00  0.00           O  
HETATM   17  C14 UNL     1       7.617   0.504  -0.168  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.779  -0.286   1.117  1.00  0.00           C  
HETATM   19  O4  UNL     1       7.694  -1.668   0.872  1.00  0.00           O  
HETATM   20  C16 UNL     1       8.019   1.931   0.044  1.00  0.00           C  
HETATM   21  O5  UNL     1       9.009   1.973   1.034  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.908   2.839   0.475  1.00  0.00           C  
HETATM   23  O6  UNL     1       7.272   4.152   0.216  1.00  0.00           O  
HETATM   24  C18 UNL     1       5.647   2.514  -0.290  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.815   2.904  -1.592  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.781   0.139  -0.217  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.699  -0.069  -1.669  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.415  -1.323  -2.057  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.834  -2.315  -2.671  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.400  -2.287  -3.043  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.624  -3.534  -3.023  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.660  -0.044   0.601  1.00  0.00           C  
HETATM   33  O8  UNL     1      -0.581  -0.407   0.090  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.776  -1.668   0.285  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.469  -0.761  -0.366  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.740   0.375  -0.950  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.786   1.409   0.060  1.00  0.00           O  
HETATM   38  C28 UNL     1      -5.346   2.578  -0.473  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.040   3.673   0.516  1.00  0.00           C  
HETATM   40  O11 UNL     1      -5.547   4.908   0.155  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.875   2.397  -0.506  1.00  0.00           C  
HETATM   42  O12 UNL     1      -7.315   2.807   0.748  1.00  0.00           O  
HETATM   43  C31 UNL     1      -7.183   0.923  -0.766  1.00  0.00           C  
HETATM   44  O13 UNL     1      -7.210   0.249   0.453  1.00  0.00           O  
HETATM   45  C32 UNL     1      -6.091   0.351  -1.650  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.046   1.104  -2.813  1.00  0.00           O  
HETATM   47  C33 UNL     1      -4.357  -2.960   0.408  1.00  0.00           C  
HETATM   48  H1  UNL     1      -5.519  -6.463  -0.076  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.294  -4.906   0.594  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.965  -6.317   1.619  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.010  -4.542   2.146  1.00  0.00           H  
HETATM   52  H5  UNL     1      -0.937  -2.367   1.970  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.368   0.542   0.110  1.00  0.00           H  
HETATM   54  H7  UNL     1      -2.521   0.308   2.711  1.00  0.00           H  
HETATM   55  H8  UNL     1      -1.577   1.584   1.939  1.00  0.00           H  
HETATM   56  H9  UNL     1      -0.443  -0.859   3.492  1.00  0.00           H  
HETATM   57  H10 UNL     1      -0.253   0.867   3.658  1.00  0.00           H  
HETATM   58  H11 UNL     1       2.054   0.637   3.588  1.00  0.00           H  
HETATM   59  H12 UNL     1       4.036   0.972   2.156  1.00  0.00           H  
HETATM   60  H13 UNL     1       5.493   0.822   0.945  1.00  0.00           H  
HETATM   61  H14 UNL     1       8.399   0.064  -0.868  1.00  0.00           H  
HETATM   62  H15 UNL     1       7.053  -0.008   1.906  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.798  -0.110   1.551  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.984  -2.224   1.604  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.416   2.369  -0.923  1.00  0.00           H  
HETATM   66  H19 UNL     1       9.927   2.065   0.642  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.718   2.711   1.566  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.711   4.798   0.738  1.00  0.00           H  
HETATM   69  H22 UNL     1       4.798   3.006   0.221  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.476   3.640  -1.708  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.618  -0.195  -1.975  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.081   0.737  -2.290  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.474  -1.388  -1.806  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.194  -2.228  -2.108  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.164  -1.420  -3.699  1.00  0.00           H  
HETATM   76  H29 UNL     1       0.090  -3.252  -3.544  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.513  -3.589  -2.326  1.00  0.00           H  
HETATM   78  H31 UNL     1       1.960  -4.414  -2.835  1.00  0.00           H  
HETATM   79  H32 UNL     1       2.963  -3.520  -4.088  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.975   0.741  -1.701  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.931   2.875  -1.439  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.940   3.730   0.726  1.00  0.00           H  
HETATM   83  H36 UNL     1      -5.479   3.421   1.530  1.00  0.00           H  
HETATM   84  H37 UNL     1      -4.995   5.364  -0.539  1.00  0.00           H  
HETATM   85  H38 UNL     1      -7.288   3.060  -1.266  1.00  0.00           H  
HETATM   86  H39 UNL     1      -8.271   3.077   0.769  1.00  0.00           H  
HETATM   87  H40 UNL     1      -8.141   0.866  -1.311  1.00  0.00           H  
HETATM   88  H41 UNL     1      -7.893   0.638   1.054  1.00  0.00           H  
HETATM   89  H42 UNL     1      -6.349  -0.697  -1.853  1.00  0.00           H  
HETATM   90  H43 UNL     1      -5.263   0.839  -3.333  1.00  0.00           H  
HETATM   91  H44 UNL     1      -5.347  -3.152  -0.032  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   47
CONECT    4    5   51
CONECT    5    6    6   52
CONECT    6    7   34
CONECT    7    8   33   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   11   32
CONECT   11   12   58
CONECT   12   13   13   59
CONECT   13   14   26
CONECT   14   15
CONECT   15   16   24   60
CONECT   16   17
CONECT   17   18   20   61
CONECT   18   19   62   63
CONECT   19   64
CONECT   20   21   22   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   69
CONECT   25   70
CONECT   26   27   32   32
CONECT   27   28   71   72
CONECT   28   29   29   73
CONECT   29   30   31
CONECT   30   74   75   76
CONECT   31   77   78   79
CONECT   32   33
CONECT   34   35   47   47
CONECT   35   36
CONECT   36   37   45   80
CONECT   37   38
CONECT   38   39   41   81
CONECT   39   40   82   83
CONECT   40   84
CONECT   41   42   43   85
CONECT   42   86
CONECT   43   44   45   87
CONECT   44   88
CONECT   45   46   89
CONECT   46   90
CONECT   47   91
END

HMDB0036400
     RDKit          3D
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside
 91 95  0  0  0  0  0  0  0  0999 V2000
   -5.5232   -5.7299    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -5.2691    1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -3.9965    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -3.7372    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.4813    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.4413    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -0.1263    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.4566    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.0310    2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    0.1413    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    0.4983    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    0.6756    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    0.5082    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.6855   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.0026   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016    0.2939   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.5037   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792   -0.2857    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -1.6678    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    1.9311    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091    1.9732    1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    2.8391    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.1515    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    2.5138   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    2.9044   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    0.1390   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.0687   -1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -1.3228   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -2.3152   -2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -2.2869   -3.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -3.5340   -3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -0.0436    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -0.4066    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -1.6684    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -0.7614   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    0.3747   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    1.4090    0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    2.5777   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403    3.6728    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    4.9083    0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751    2.3974   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3155    2.8073    0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1835    0.9229   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104    0.2487    0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    0.3511   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    1.1043   -2.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -2.9603    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -6.4635   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942   -4.9062    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -6.3170    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -4.5417    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.3670    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    0.5415    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.3085    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.5839    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.8589    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.8675    3.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.6374    3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.9717    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.8216    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985    0.0638   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -0.0081    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   -0.1099    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   -2.2236    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    2.3687   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9267    2.0646    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    2.7110    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    4.7980    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    3.0057    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    3.6397   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.1945   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.7368   -2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.3880   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -2.2276   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -1.4204   -3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.2516   -3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -3.5893   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -4.4144   -2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -3.5198   -4.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.7411   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    2.8747   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    3.7297    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    3.4207    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    5.3639   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    3.0596   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2712    3.0766    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1406    0.8664   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    0.6377    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -0.6970   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    0.8392   -3.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -3.1516   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₁₄

Average Molecular Weight

664.6941

Monoisotopic Molecular Weight

664.273106116

IUPAC Name

2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2

InChI Identifier

InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3

InChI Key

OZZNZDSQQZCOEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
8-prenylated flavan
4p-methoxyflavonoid-skeleton
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Acetal
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036400)
Cytoplasm (HMDB: HMDB0036400)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036400)

Source

Exogenous

Exogenous (HMDB: HMDB0036400)

Food

Food (HMDB: HMDB0036400)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036400)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036400)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.56 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.51	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.67 m³·mol⁻¹	ChemAxon
Polarizability	68.84 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	252.017	31661259
DarkChem	[M-H]-	239.596	31661259
DeepCCS	[M+H]+	244.078	30932474
DeepCCS	[M-H]-	242.254	30932474
DeepCCS	[M-2H]-	275.495	30932474
DeepCCS	[M+Na]+	249.71	30932474
AllCCS	[M+H]+	248.9	32859911
AllCCS	[M+H-H2O]+	248.1	32859911
AllCCS	[M+NH4]+	249.7	32859911
AllCCS	[M+Na]+	249.9	32859911
AllCCS	[M-H]-	241.4	32859911
AllCCS	[M+Na-2H]-	245.2	32859911
AllCCS	[M+HCOO]-	249.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.12 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9349 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	103.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2402.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	428.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	490.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	248.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	936.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	602.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1258.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	343.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	324.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2	4584.3	Standard polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2	5233.0	Standard non polar	33892256
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2	5553.7	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 - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside GC-MS (TMS_2_17) - 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 - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Positive-QTOF	splash10-0f79-0108978000-df3bca5895f57c73fa31	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Positive-QTOF	splash10-000l-0309410000-f17b8532152ef8edb811	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Positive-QTOF	splash10-000i-1519310000-677ae45f32027f7ee88c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Negative-QTOF	splash10-0ik9-0201379000-5543d8fc2924e968ac2e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Negative-QTOF	splash10-0udi-1305974000-19032d89d58941cc0887	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Negative-QTOF	splash10-000i-2109220000-487aaaf9afceb0c11794	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Negative-QTOF	splash10-03di-0100019000-fe1afe7494bcb62592c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Negative-QTOF	splash10-0r09-5100389000-40693ff09a410f50659e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Negative-QTOF	splash10-0pi9-7107975000-a99d2203df65268f6d2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 10V, Positive-QTOF	splash10-0udr-0006493000-12385a5f16f8e58b2032	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 20V, Positive-QTOF	splash10-0f6t-0505794000-d4d4e975440e843d6044	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside 40V, Positive-QTOF	splash10-0f7d-5304290000-6ad5b1321e7e18004884	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015279

KNApSAcK ID

Not Available

Chemspider ID

74886457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85228900

PDB ID

Not Available

ChEBI ID

168214

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 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside (HMDB0036400)

MOL for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

3D MOL for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

3D SDF for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

3D-SDF for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

PDB for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

3D PDB for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

SMILES for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

INCHI for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

Structure for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

3D Structure for HMDB0036400 (2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra