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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:39 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040294

Secondary Accession Numbers

HMDB40294

Metabolite Identification

Common Name

Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]

Description

Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061311442D          

 53 58  0  0  0  0            999 V2000
    0.0000   -9.0750    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
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 15  6  1  0  0  0  0
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 41 22  2  0  0  0  0
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 52 29  1  0  0  0  0
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 53 30  1  0  0  0  0
 53 31  1  0  0  0  0
M  END

HMDB0040294
     RDKit          3D
Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.2435    2.3858   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946    1.3208   -2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 93  1  0
M  END

  Mrv0541 05061311442D          

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M  END
> <DATABASE_ID>
HMDB0040294

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(C)OC2OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3

> <INCHI_KEY>
ZKLZXRYXKRWGQP-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.06906601781716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.592686653999999

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451079151452596

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961188388343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937040084

> <JCHEM_POLAR_SURFACE_AREA>
324.4400000000001

> <JCHEM_REFRACTIVITY>
171.0147000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040294
     RDKit          3D
Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.2435    2.3858   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946    1.3208   -2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2341   -3.0123   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896   -1.0005   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5977   -1.6882   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    1.1085   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7579    0.3938   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 12 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  6  1  0
 39 10  1  0
 33 14  1  0
 23 16  1  0
 32 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 12 64  1  0
 17 65  1  0
 18 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 42 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  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       0.000 -16.940   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   11   14                                                       
CONECT    6   12   15                                                       
CONECT    7   12   16                                                       
CONECT    8   17   47                                                       
CONECT    9    1   19   48                                                  
CONECT   10    2   20   49                                                  
CONECT   11    3    5   28                                                  
CONECT   12    6    7   34                                                  
CONECT   13    4   14   35                                                  
CONECT   14    5   13   36                                                  
CONECT   15    6   18   37                                                  
CONECT   16    7   18   50                                                  
CONECT   17    8   21   51                                                  
CONECT   18   15   16   22                                                  
CONECT   19    9   23   38                                                  
CONECT   20   10   25   39                                                  
CONECT   21   17   24   40                                                  
CONECT   22   18   29   41                                                  
CONECT   23   19   26   42                                                  
CONECT   24   21   27   43                                                  
CONECT   25   20   30   44                                                  
CONECT   26   23   31   45                                                  
CONECT   27   24   32   46                                                  
CONECT   28   11   29   50                                                  
CONECT   29   22   28   52                                                  
CONECT   30   25   33   53                                                  
CONECT   31   26   48   53                                                  
CONECT   32   27   51   52                                                  
CONECT   33   30   47   49                                                  
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47    8   33                                                       
CONECT   48    9   31                                                       
CONECT   49   10   33                                                       
CONECT   50   16   28                                                       
CONECT   51   17   32                                                       
CONECT   52   29   32                                                       
CONECT   53   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0040294
HETATM    1  C1  UNL     1      -6.243   2.386  -3.815  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.195   1.321  -2.714  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.319   0.306  -3.091  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.125  -0.550  -2.025  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.877   0.208  -0.883  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.741  -0.183  -0.224  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.791   0.975  -0.003  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.710   0.384   0.708  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.502   0.515   0.075  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.556  -0.249   0.829  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.773  -0.066   0.235  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.819  -0.706   0.841  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.721  -1.211  -0.145  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.108  -1.168  -0.016  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.847  -0.099  -0.397  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.292   1.136  -1.002  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.089   2.262  -0.958  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.658   3.423  -1.550  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.443   3.502  -2.193  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.991   4.659  -2.793  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.666   2.366  -2.226  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.448   2.448  -2.873  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.082   1.174  -1.633  1.00  0.00           C  
HETATM   24  O8  UNL     1       7.178  -0.136  -0.225  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.746  -1.185   0.297  1.00  0.00           C  
HETATM   26  C18 UNL     1       9.146  -1.174   0.455  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.772  -2.268   1.000  1.00  0.00           C  
HETATM   28  O9  UNL     1      11.167  -2.281   1.166  1.00  0.00           O  
HETATM   29  C20 UNL     1       9.054  -3.380   1.398  1.00  0.00           C  
HETATM   30  C21 UNL     1       7.689  -3.401   1.250  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.884  -4.472   1.621  1.00  0.00           O  
HETATM   32  C22 UNL     1       7.056  -2.300   0.700  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.690  -2.307   0.545  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.014  -3.319   0.900  1.00  0.00           O  
HETATM   35  C24 UNL     1       2.407  -1.735   1.863  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.904  -2.896   1.337  1.00  0.00           O  
HETATM   37  C25 UNL     1       1.500  -1.078   2.881  1.00  0.00           C  
HETATM   38  O13 UNL     1       2.269  -0.544   3.906  1.00  0.00           O  
HETATM   39  C26 UNL     1       0.631   0.023   2.288  1.00  0.00           C  
HETATM   40  O14 UNL     1       1.162   1.234   2.651  1.00  0.00           O  
HETATM   41  O15 UNL     1      -3.283   1.989   0.741  1.00  0.00           O  
HETATM   42  C27 UNL     1      -4.314   1.852   1.581  1.00  0.00           C  
HETATM   43  C28 UNL     1      -3.766   2.107   3.009  1.00  0.00           C  
HETATM   44  C29 UNL     1      -5.054   0.563   1.664  1.00  0.00           C  
HETATM   45  O16 UNL     1      -5.556   0.327   2.955  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.178  -0.570   1.203  1.00  0.00           C  
HETATM   47  O17 UNL     1      -3.051  -0.692   2.004  1.00  0.00           O  
HETATM   48  C31 UNL     1      -6.379  -1.405  -1.894  1.00  0.00           C  
HETATM   49  O18 UNL     1      -6.167  -2.690  -2.415  1.00  0.00           O  
HETATM   50  C32 UNL     1      -7.530  -0.807  -2.661  1.00  0.00           C  
HETATM   51  O19 UNL     1      -8.736  -1.330  -2.206  1.00  0.00           O  
HETATM   52  C33 UNL     1      -7.554   0.718  -2.493  1.00  0.00           C  
HETATM   53  O20 UNL     1      -8.082   1.047  -1.260  1.00  0.00           O  
HETATM   54  H1  UNL     1      -5.303   2.292  -4.384  1.00  0.00           H  
HETATM   55  H2  UNL     1      -6.262   3.405  -3.389  1.00  0.00           H  
HETATM   56  H3  UNL     1      -7.153   2.218  -4.430  1.00  0.00           H  
HETATM   57  H4  UNL     1      -5.867   1.850  -1.812  1.00  0.00           H  
HETATM   58  H5  UNL     1      -4.298  -1.278  -2.158  1.00  0.00           H  
HETATM   59  H6  UNL     1      -3.215  -1.033  -0.711  1.00  0.00           H  
HETATM   60  H7  UNL     1      -2.310   1.335  -0.955  1.00  0.00           H  
HETATM   61  H8  UNL     1      -0.152   1.551  -0.085  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.635   0.083  -0.960  1.00  0.00           H  
HETATM   63  H10 UNL     1       0.275  -1.346   0.734  1.00  0.00           H  
HETATM   64  H11 UNL     1       3.430   0.035   1.425  1.00  0.00           H  
HETATM   65  H12 UNL     1       7.036   2.220  -0.461  1.00  0.00           H  
HETATM   66  H13 UNL     1       6.245   4.355  -1.552  1.00  0.00           H  
HETATM   67  H14 UNL     1       4.533   5.510  -2.789  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.851   1.636  -2.923  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.444   0.330  -1.734  1.00  0.00           H  
HETATM   70  H17 UNL     1       9.692  -0.285   0.135  1.00  0.00           H  
HETATM   71  H18 UNL     1      11.508  -1.925   2.053  1.00  0.00           H  
HETATM   72  H19 UNL     1       9.553  -4.242   1.828  1.00  0.00           H  
HETATM   73  H20 UNL     1       7.327  -5.290   2.025  1.00  0.00           H  
HETATM   74  H21 UNL     1       3.350  -2.000   2.421  1.00  0.00           H  
HETATM   75  H22 UNL     1       2.039  -3.007   0.373  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.873  -1.866   3.358  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.192  -0.935   3.899  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.360  -0.056   2.776  1.00  0.00           H  
HETATM   79  H26 UNL     1       0.763   1.986   2.157  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.036   2.728   1.454  1.00  0.00           H  
HETATM   81  H28 UNL     1      -4.585   2.435   3.686  1.00  0.00           H  
HETATM   82  H29 UNL     1      -3.019   2.903   2.900  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.250   1.195   3.373  1.00  0.00           H  
HETATM   84  H31 UNL     1      -5.910   0.616   0.932  1.00  0.00           H  
HETATM   85  H32 UNL     1      -6.499   0.633   2.940  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.757  -1.515   1.138  1.00  0.00           H  
HETATM   87  H34 UNL     1      -3.081  -1.548   2.520  1.00  0.00           H  
HETATM   88  H35 UNL     1      -6.686  -1.516  -0.842  1.00  0.00           H  
HETATM   89  H36 UNL     1      -5.234  -3.012  -2.205  1.00  0.00           H  
HETATM   90  H37 UNL     1      -7.490  -1.001  -3.747  1.00  0.00           H  
HETATM   91  H38 UNL     1      -8.598  -1.688  -1.286  1.00  0.00           H  
HETATM   92  H39 UNL     1      -8.263   1.108  -3.277  1.00  0.00           H  
HETATM   93  H40 UNL     1      -8.758   0.394  -0.948  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   46   59
CONECT    7    8   41   60
CONECT    8    9
CONECT    9   10   61   62
CONECT   10   11   39   63
CONECT   11   12
CONECT   12   13   35   64
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   24
CONECT   16   17   17   23
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   21
CONECT   20   67
CONECT   21   22   23   23
CONECT   22   68
CONECT   23   69
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   70
CONECT   27   28   29   29
CONECT   28   71
CONECT   29   30   72
CONECT   30   31   32   32
CONECT   31   73
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   37   74
CONECT   36   75
CONECT   37   38   39   76
CONECT   38   77
CONECT   39   40   78
CONECT   40   79
CONECT   41   42
CONECT   42   43   44   80
CONECT   43   81   82   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0040294
     RDKit          3D
Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.2435    2.3858   -3.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946    1.3208   -2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191    0.3057   -3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -0.5503   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    0.2081   -0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -0.1833   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    0.9748   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.3843    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    0.5155    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.2487    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.0663    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -0.7064    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -1.2111   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.1678   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.0994   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.1360   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    2.2625   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582    3.4229   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    3.5017   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    4.6594   -2.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    2.3662   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4477   -2.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    1.1741   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -0.1362   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7461   -1.1846    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -1.1736    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723   -2.2682    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667   -2.2806    1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539   -3.3800    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -3.4010    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -4.4716    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -2.3001    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905   -2.3069    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -3.3187    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.7352    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039   -2.8955    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.0778    2.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.5443    3.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.0228    2.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.2343    2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.9886    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    1.8519    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    2.1075    3.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543    0.5635    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    0.3274    2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -0.5703    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -0.6917    2.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791   -1.4047   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -2.6905   -2.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -0.8074   -2.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7357   -1.3296   -2.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5539    0.7184   -2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0818    1.0465   -1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    2.2924   -4.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2153   -1.0326   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1520    1.5514   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.0825   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -1.3465    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.0350    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356    2.2201   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    4.3547   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    5.5102   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    1.6356   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    0.3301   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919   -0.2853    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082   -1.9252    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5533   -4.2417    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274   -5.2896    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -2.0000    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -3.0067    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -1.8660    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.9355    3.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.0561    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    1.9863    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    2.7284    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850    2.4350    3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193    2.9029    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    1.1951    3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    0.6156    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.6333    2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573   -1.5150    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -1.5477    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -1.5157   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -3.0123   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896   -1.0005   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5977   -1.6882   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    1.1085   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7579    0.3938   -0.9475 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
Quercetin 3-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

32453-37-5

SMILES

CC1OC(OC2C(O)C(O)C(C)OC2OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3

InChI Key

ZKLZXRYXKRWGQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040294)
Cytoplasm (HMDB: HMDB0040294)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040294)

Source

Exogenous

Exogenous (HMDB: HMDB0040294)

Food

Food (HMDB: HMDB0040294)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040294)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040294)

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	7.87 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	72.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	252.541	30932474
DeepCCS	[M-H]-	250.717	30932474
DeepCCS	[M-2H]-	284.075	30932474
DeepCCS	[M+Na]+	258.261	30932474
AllCCS	[M+H]+	252.8	32859911
AllCCS	[M+H-H2O]+	252.4	32859911
AllCCS	[M+NH4]+	253.0	32859911
AllCCS	[M+Na]+	253.0	32859911
AllCCS	[M-H]-	249.9	32859911
AllCCS	[M+Na-2H]-	253.8	32859911
AllCCS	[M+HCOO]-	258.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]	CC1OC(OC2C(O)C(O)C(C)OC2OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6393.8	Standard polar	33892256
Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]	CC1OC(OC2C(O)C(O)C(C)OC2OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5932.1	Standard non polar	33892256
Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside]	CC1OC(OC2C(O)C(O)C(C)OC2OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6778.3	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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] GC-MS (TBDMS_1_12) - 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 - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0udu-0239243600-a0529b8e38b35d6439e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0udi-0239211000-31147c251ad9cda9f64b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0udi-0739010000-e64eca927f9e65a1f27a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0udu-0239243600-a0529b8e38b35d6439e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0udi-0239211000-31147c251ad9cda9f64b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0udi-0739010000-e64eca927f9e65a1f27a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0pb9-2549343700-670285568bdedcaad7cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0udi-1938111100-cd7cc4e06a6ec608287f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0udi-4938000000-6f6853bb0792c2b29ce3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0pb9-2549343700-670285568bdedcaad7cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0udi-1938111100-cd7cc4e06a6ec608287f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0udi-4938000000-6f6853bb0792c2b29ce3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0udi-0009000200-62222de614861642eb37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-14i0-0009000900-ca932e2f60905aed6105	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0000000900-1d5a356ed2cd4ce01e19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0pb9-0005000900-4ada7cba2af5e24276f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0udi-0019000100-6dd74e50300c66d9f5b7	2021-09-25	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

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

FDB020016

KNApSAcK ID

C00005449

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

74978163

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] (HMDB0040294)

MOL for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

3D MOL for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

3D SDF for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

3D-SDF for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

PDB for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

3D PDB for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

SMILES for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

INCHI for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

Structure for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

3D Structure for HMDB0040294 (Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra