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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:46:00 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038449

Secondary Accession Numbers

HMDB38449

Metabolite Identification

Common Name

Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]

Description

Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] has been detected, but not quantified in, malus (crab apple) and pomes. This could make vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside].

Structure

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


  Mrv0541 05061310282D          

 47 50  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    7.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   14.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   11.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   13.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    8.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   15.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   10.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   14.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   15.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   14.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   16.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    9.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   13.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3742   16.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7775   14.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0562   11.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5081    9.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9293   10.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   15.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
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 41 30  1  0  0  0  0
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 46 16  1  0  0  0  0
 46 27  1  0  0  0  0
 47 17  1  0  0  0  0
 47 28  1  0  0  0  0
M  END

HMDB0038449
     RDKit          3D
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]
 95 98  0  0  0  0  0  0  0  0999 V2000
   -5.1864    3.0655    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    2.2145    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    2.5869    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4937    1.7872   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2893    2.1107   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7544    0.6101    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.7866    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310282D          

 47 50  0  0  0  0            999 V2000
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7169   15.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   10.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
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 47 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038449

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+

> <INCHI_KEY>
UGIAZMRSYPJDAZ-AATRIKPKSA-N

> <FORMULA>
C30H48O17

> <MOLECULAR_WEIGHT>
680.6919

> <EXACT_MASS>
680.28915011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.54920563910797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-3.2631729600000003

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201354946715135

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756361631866778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775726781342

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
156.20460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038449
     RDKit          3D
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]
 95 98  0  0  0  0  0  0  0  0999 V2000
   -5.1864    3.0655    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    2.2145    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    2.5869    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4937    1.7872   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2893    2.1107   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7544    0.6101    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.7866    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -0.5108    2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6248    1.9672    2.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    0.9880    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    1.0506    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6340    0.4481   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2705   -1.2209    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6114   -0.5185    3.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 10  2  1  0
 46 17  1  0
 40 22  1  0
 36 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  6 52  1  0
  6 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
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 15 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
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 43 91  1  0
 44 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  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       7.658  11.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021  14.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.141  10.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.131  11.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528  13.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  12.369   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325   8.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.657   8.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.268  26.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.138  21.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.718  26.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.538  14.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.991   8.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.278  28.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.611  20.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.728  27.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.805  29.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.095  19.982   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.212  26.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.815  30.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.568  18.535   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.685  25.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.558  17.356   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.299  30.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.675  24.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.075  17.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.772  28.933   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.657  10.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.785  27.108   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.991   6.570   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.322  29.735   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.105  21.162   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.222  28.130   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.342  32.094   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.948  18.268   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.169  25.236   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.031  15.908   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.309  31.560   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.981  12.369   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.148  22.877   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.192  24.591   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.064  16.443   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.762  27.753   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.601  19.070   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.255  28.665   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5    6   13                                                       
CONECT    6    5   30                                                       
CONECT    7   12   14                                                       
CONECT    8   14   29                                                       
CONECT    9   15   31                                                       
CONECT   10   16   42                                                       
CONECT   11   17   43                                                       
CONECT   12    1    7   30                                                  
CONECT   13    2    5   44                                                  
CONECT   14    7    8   32                                                  
CONECT   15    9   18   45                                                  
CONECT   16   10   19   46                                                  
CONECT   17   11   20   47                                                  
CONECT   18   15   21   33                                                  
CONECT   19   16   22   34                                                  
CONECT   20   17   23   35                                                  
CONECT   21   18   25   36                                                  
CONECT   22   19   24   37                                                  
CONECT   23   20   26   38                                                  
CONECT   24   22   27   39                                                  
CONECT   25   21   28   40                                                  
CONECT   26   23   42   43                                                  
CONECT   27   24   44   46                                                  
CONECT   28   25   45   47                                                  
CONECT   29    3    4    8   30                                             
CONECT   30    6   12   29   41                                             
CONECT   31    9                                                            
CONECT   32   14                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   30                                                            
CONECT   42   10   26                                                       
CONECT   43   11   26                                                       
CONECT   44   13   27                                                       
CONECT   45   15   28                                                       
CONECT   46   16   27                                                       
CONECT   47   17   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0038449
HETATM    1  C1  UNL     1      -5.186   3.065   1.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.382   2.214   1.014  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.295   2.587   0.105  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.494   1.787  -0.124  1.00  0.00           C  
HETATM    5  O1  UNL     1      -9.289   2.111  -1.043  1.00  0.00           O  
HETATM    6  C5  UNL     1      -8.754   0.610   0.727  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.038   0.787   2.063  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.179  -0.511   2.828  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.625   1.967   2.764  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.548   0.988   1.819  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.914   1.051   3.041  1.00  0.00           O  
HETATM   12  C10 UNL     1      -6.012  -0.220   1.109  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.216  -0.114   0.076  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.642  -1.266  -0.682  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.412  -2.529  -0.434  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.305  -1.447  -0.295  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.487  -1.221  -1.384  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.595  -0.227  -1.064  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.820   0.237  -2.104  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.634   0.448  -1.658  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.180  -0.735  -1.225  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.501  -0.584  -0.798  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.549  -1.021   0.498  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.791  -1.121   1.070  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.854  -0.816   0.043  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.128  -0.849   0.559  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.815   0.363   0.514  1.00  0.00           C  
HETATM   28  O8  UNL     1       7.236   0.619   1.790  1.00  0.00           O  
HETATM   29  C21 UNL     1       8.125   1.640   1.968  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.688   1.461   3.390  1.00  0.00           C  
HETATM   31  O9  UNL     1       9.308   0.191   3.435  1.00  0.00           O  
HETATM   32  C23 UNL     1       9.309   1.655   1.063  1.00  0.00           C  
HETATM   33  O10 UNL     1       9.801   2.979   1.020  1.00  0.00           O  
HETATM   34  C24 UNL     1       8.965   1.296  -0.366  1.00  0.00           C  
HETATM   35  O11 UNL     1      10.143   0.873  -0.984  1.00  0.00           O  
HETATM   36  C25 UNL     1       7.987   0.146  -0.430  1.00  0.00           C  
HETATM   37  O12 UNL     1       8.578  -1.065  -0.145  1.00  0.00           O  
HETATM   38  C26 UNL     1       4.643  -1.769  -1.100  1.00  0.00           C  
HETATM   39  O13 UNL     1       5.692  -1.771  -2.015  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.332  -1.420  -1.763  1.00  0.00           C  
HETATM   41  O14 UNL     1       2.607  -2.554  -2.130  1.00  0.00           O  
HETATM   42  C28 UNL     1      -0.882  -0.623  -3.333  1.00  0.00           C  
HETATM   43  O15 UNL     1      -1.881  -0.163  -4.221  1.00  0.00           O  
HETATM   44  C29 UNL     1      -0.996  -2.089  -3.080  1.00  0.00           C  
HETATM   45  O16 UNL     1      -1.836  -2.606  -4.095  1.00  0.00           O  
HETATM   46  C30 UNL     1      -1.665  -2.442  -1.775  1.00  0.00           C  
HETATM   47  O17 UNL     1      -2.401  -3.599  -1.821  1.00  0.00           O  
HETATM   48  H1  UNL     1      -4.565   2.729   2.043  1.00  0.00           H  
HETATM   49  H2  UNL     1      -4.578   3.180   0.274  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.527   4.110   1.460  1.00  0.00           H  
HETATM   51  H4  UNL     1      -7.129   3.491  -0.458  1.00  0.00           H  
HETATM   52  H5  UNL     1      -8.398  -0.329   0.254  1.00  0.00           H  
HETATM   53  H6  UNL     1      -9.832   0.490   0.955  1.00  0.00           H  
HETATM   54  H7  UNL     1      -8.226  -1.332   2.053  1.00  0.00           H  
HETATM   55  H8  UNL     1      -7.248  -0.750   3.405  1.00  0.00           H  
HETATM   56  H9  UNL     1      -9.091  -0.572   3.427  1.00  0.00           H  
HETATM   57  H10 UNL     1      -9.002   2.714   2.005  1.00  0.00           H  
HETATM   58  H11 UNL     1      -9.455   1.701   3.472  1.00  0.00           H  
HETATM   59  H12 UNL     1      -7.844   2.534   3.339  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.924   0.896   2.960  1.00  0.00           H  
HETATM   61  H14 UNL     1      -6.270  -1.221   1.436  1.00  0.00           H  
HETATM   62  H15 UNL     1      -4.940   0.872  -0.269  1.00  0.00           H  
HETATM   63  H16 UNL     1      -4.688  -1.000  -1.753  1.00  0.00           H  
HETATM   64  H17 UNL     1      -5.254  -2.879   0.626  1.00  0.00           H  
HETATM   65  H18 UNL     1      -5.082  -3.296  -1.162  1.00  0.00           H  
HETATM   66  H19 UNL     1      -6.488  -2.372  -0.601  1.00  0.00           H  
HETATM   67  H20 UNL     1      -3.075  -0.951  -2.300  1.00  0.00           H  
HETATM   68  H21 UNL     1      -1.192   1.244  -2.381  1.00  0.00           H  
HETATM   69  H22 UNL     1       0.594   1.186  -0.813  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.157   0.929  -2.492  1.00  0.00           H  
HETATM   71  H24 UNL     1       2.741   0.508  -0.927  1.00  0.00           H  
HETATM   72  H25 UNL     1       3.844  -0.378   1.894  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.910  -2.167   1.435  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.662   0.212  -0.324  1.00  0.00           H  
HETATM   75  H28 UNL     1       6.215   1.176   0.061  1.00  0.00           H  
HETATM   76  H29 UNL     1       7.596   2.621   2.017  1.00  0.00           H  
HETATM   77  H30 UNL     1       7.904   1.543   4.146  1.00  0.00           H  
HETATM   78  H31 UNL     1       9.500   2.204   3.494  1.00  0.00           H  
HETATM   79  H32 UNL     1       8.611  -0.519   3.579  1.00  0.00           H  
HETATM   80  H33 UNL     1      10.132   1.029   1.475  1.00  0.00           H  
HETATM   81  H34 UNL     1      10.300   3.127   1.862  1.00  0.00           H  
HETATM   82  H35 UNL     1       8.583   2.171  -0.904  1.00  0.00           H  
HETATM   83  H36 UNL     1      10.594   1.624  -1.463  1.00  0.00           H  
HETATM   84  H37 UNL     1       7.598   0.120  -1.468  1.00  0.00           H  
HETATM   85  H38 UNL     1       9.125  -1.318  -0.952  1.00  0.00           H  
HETATM   86  H39 UNL     1       4.509  -2.784  -0.654  1.00  0.00           H  
HETATM   87  H40 UNL     1       5.315  -1.510  -2.890  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.529  -0.773  -2.640  1.00  0.00           H  
HETATM   89  H42 UNL     1       2.900  -3.297  -1.560  1.00  0.00           H  
HETATM   90  H43 UNL     1       0.080  -0.457  -3.896  1.00  0.00           H  
HETATM   91  H44 UNL     1      -1.608   0.777  -4.461  1.00  0.00           H  
HETATM   92  H45 UNL     1      -0.036  -2.638  -3.188  1.00  0.00           H  
HETATM   93  H46 UNL     1      -2.771  -2.322  -3.936  1.00  0.00           H  
HETATM   94  H47 UNL     1      -0.869  -2.547  -1.010  1.00  0.00           H  
HETATM   95  H48 UNL     1      -2.319  -4.094  -2.670  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3   10
CONECT    3    4   51
CONECT    4    5    5    6
CONECT    6    7   52   53
CONECT    7    8    9   10
CONECT    8   54   55   56
CONECT    9   57   58   59
CONECT   10   11   12
CONECT   11   60
CONECT   12   13   13   61
CONECT   13   14   62
CONECT   14   15   16   63
CONECT   15   64   65   66
CONECT   16   17
CONECT   17   18   46   67
CONECT   18   19
CONECT   19   20   42   68
CONECT   20   21   69   70
CONECT   21   22
CONECT   22   23   40   71
CONECT   23   24
CONECT   24   25   72   73
CONECT   25   26   38   74
CONECT   26   27
CONECT   27   28   36   75
CONECT   28   29
CONECT   29   30   32   76
CONECT   30   31   77   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   36   82
CONECT   35   83
CONECT   36   37   84
CONECT   37   85
CONECT   38   39   40   86
CONECT   39   87
CONECT   40   41   88
CONECT   41   89
CONECT   42   43   44   90
CONECT   43   91
CONECT   44   45   46   92
CONECT   45   93
CONECT   46   47   94
CONECT   47   95
END

HMDB0038449
     RDKit          3D
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]
 95 98  0  0  0  0  0  0  0  0999 V2000
   -5.1864    3.0655    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3822    2.2145    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    2.5869    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4937    1.7872   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2893    2.1107   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7544    0.6101    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.7866    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -0.5108    2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6248    1.9672    2.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    0.9880    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    1.0506    3.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118   -0.2199    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -0.1137    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -1.2659   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -2.5287   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -1.4467   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -1.2207   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.2271   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.2366   -2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    0.4481   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -0.7355   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.5837   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -1.0207    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.1214    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.8159    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -0.8494    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    0.3625    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    0.6187    1.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    1.6402    1.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884    1.4610    3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3079    0.1913    3.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    1.6549    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    2.9792    1.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    1.2957   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425    0.8729   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871    0.1458   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -1.0647   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.7687   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -1.7711   -2.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -1.4196   -1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -2.5537   -2.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -0.6231   -3.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -0.1633   -4.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -2.0894   -3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.6060   -4.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -2.4424   -1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -3.5993   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    2.7288    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784    3.1801    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    4.1104    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1293    3.4910   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3976   -0.3285    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8321    0.4905    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2263   -1.3324    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2477   -0.7500    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0910   -0.5721    3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0025    2.7137    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8435    2.5340    3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    0.8960    2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705   -1.2209    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.8724   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.0000   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -2.8789    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824   -3.2955   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4878   -2.3716   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.9511   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    1.2441   -2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    1.1864   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.9292   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.5083   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -0.3783    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -2.1667    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.2118   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.1764    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    2.6214    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    1.5425    4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002    2.2040    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -0.5185    3.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    1.0286    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    3.1266    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825    2.1706   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939    1.6244   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    0.1201   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -1.3176   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -2.7838   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151   -1.5102   -2.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.7726   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -3.2973   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -0.4569   -3.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.7775   -4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.6377   -3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -2.3220   -3.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -2.5468   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -4.0935   -2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vomifoliol-glu-xyl-glu	HMDB

Chemical Formula

C₃₀H₄₈O₁₇

Average Molecular Weight

680.6919

Monoisotopic Molecular Weight

680.28915011

IUPAC Name

4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

141947-49-1

SMILES

CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+

InChI Key

UGIAZMRSYPJDAZ-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Fatty acyl
Oxane
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038449)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038449)

Source

Endogenous

Endogenous (HMDB: HMDB0038449)

Plant

Plant (HMDB: HMDB0038449)

Exogenous

Food

Food (HMDB: HMDB0038449)

Fruit

Pome

Malus (Crab apple) (FooDB: FOOD00343)
Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038449)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038449)

Nutrient

Nutrient (HMDB: HMDB0038449)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038449)

Emulsifier (HMDB: HMDB0038449)

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	289900 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.75 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.2 m³·mol⁻¹	ChemAxon
Polarizability	68.55 Å³	ChemAxon
Number of Rings	4	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]+	252.757	31661259
DarkChem	[M-H]-	240.242	31661259
DeepCCS	[M+H]+	246.988	30932474
DeepCCS	[M-H]-	245.163	30932474
DeepCCS	[M-2H]-	278.405	30932474
DeepCCS	[M+Na]+	252.646	30932474
AllCCS	[M+H]+	250.3	32859911
AllCCS	[M+H-H2O]+	249.8	32859911
AllCCS	[M+NH4]+	250.7	32859911
AllCCS	[M+Na]+	250.8	32859911
AllCCS	[M-H]-	246.3	32859911
AllCCS	[M+Na-2H]-	249.7	32859911
AllCCS	[M+HCOO]-	253.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]	CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	5063.3	Standard polar	33892256
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]	CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	4739.4	Standard non polar	33892256
Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside]	CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	5188.4	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 - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-3343319000-6b5d33f018d0b99ebaaf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] GC-MS (TMS_2_13) - 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 - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0o90-0291066000-f652d533f508adb52140	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-056r-1292020000-8c31c6effb12616e6eb8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-056r-4590011000-cd0b5f63a3cb8f922334	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0200-2692215000-b51a415364dff25345b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-024i-1891111000-636e4d19eb0ef48c670d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-00di-5790000000-f9107e79b04537d6b8a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0bti-0773029000-3f9171caebe6cf28a134	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0a4i-1792012000-c0fdb465d51bd88ee8ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-067l-7952040000-d366c788ddbca2a56aef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-004i-0221019000-6fc5c5949530fac025e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-11r9-4912111000-bd0a998ac0133b7deb40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-9772120000-69a8faabaf5731997c03	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB017807

KNApSAcK ID

Not Available

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

131752374

PDB ID

Not Available

ChEBI ID

172797

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1402281

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 Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] (HMDB0038449)

MOL for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D MOL for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D SDF for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D-SDF for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

PDB for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D PDB for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

SMILES for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

INCHI for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

Structure for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

3D Structure for HMDB0038449 (Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra