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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:01:38 UTC

Update Date

2021-09-26 22:54:46 UTC

HMDB ID

HMDB0245983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Rhamnosyl-Glucosyl Quercetin

Description

3-Rhamnosyl-Glucosyl Quercetin belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Based on a literature review a significant number of articles have been published on 3-Rhamnosyl-Glucosyl Quercetin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-rhamnosyl-glucosyl quercetin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Rhamnosyl-Glucosyl Quercetin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112101012D          

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M  END

HMDB0245983
     RDKit          3D
3-Rhamnosyl-Glucosyl Quercetin
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112101012D          

 45 49  0  0  0  0            999 V2000
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0281    1.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245983

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(O)C(O)(C(O)C1O)C1(O)C(O)C(O)C(CO)OC1(O)C1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O18/c1-7-16(32)22(37)25(40,24(39)43-7)26(41)23(38)17(33)13(6-28)45-27(26,42)15-11(31)5-12-14(18(15)34)19(35)20(36)21(44-12)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,22-24,28-34,36-42H,6H2,1H3

> <INCHI_KEY>
PCXXOKOYVIPWBC-UHFFFAOYSA-N

> <FORMULA>
C27H30O18

> <MOLECULAR_WEIGHT>
642.519

> <EXACT_MASS>
642.143214126

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.163718489245326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[2,2',3,3',4,4',5,5'-octahydroxy-6-(hydroxymethyl)-6'-methyl-[3,3'-bioxane]-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-3.00032225

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9249096384713225

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.462992014876424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9616966657653743

> <JCHEM_POLAR_SURFACE_AREA>
327.98

> <JCHEM_REFRACTIVITY>
143.63770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[2,2',3,3',4,4',5,5'-octahydroxy-6-(hydroxymethyl)-6'-methyl-[3,3'-bioxane]-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245983
     RDKit          3D
3-Rhamnosyl-Glucosyl Quercetin
 75 79  0  0  0  0  0  0  0  0999 V2000
   -4.1808    3.6904   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0335    3.7443    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 74  1  0
 45 75  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.025   7.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.551   5.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.561   4.599   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.088   3.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.605   2.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.595   4.064   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.068   5.512   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.111   3.797   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.390   1.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.929   1.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.745   0.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.022  -1.252   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.483  -1.306   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   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  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.283   0.675   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.839  -2.558   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.378  -2.504   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.285   0.161   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.652   2.773   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.926   1.836   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.012   2.258   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.098   1.972   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.045   4.867   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6    9   43                                             
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   14   42                                             
CONECT   10    9   11   41                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15   37                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   18                                                       
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   24                                                            
CONECT   36   16                                                            
CONECT   37   14                                                            
CONECT   38   12   39                                                       
CONECT   39   38                                                            
CONECT   40   11                                                            
CONECT   41   10                                                            
CONECT   42    9                                                            
CONECT   43    5                                                            
CONECT   44    4                                                            
CONECT   45    3                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0245983
HETATM    1  C1  UNL     1      -4.181   3.690  -0.965  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.405   3.257   0.258  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.084   2.407   1.080  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.125   1.081   0.735  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.173   0.902  -0.148  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.792   0.563   0.162  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.883   0.809  -1.198  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.597  -0.865   0.466  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.562  -1.051   1.859  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.940  -1.559   0.110  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.310  -1.349  -1.189  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.823  -3.046   0.349  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.657  -3.345   1.698  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.635  -3.578  -0.389  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.510  -5.060  -0.136  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.570  -5.790  -0.644  1.00  0.00           O  
HETATM   17  O8  UNL     1      -1.509  -2.974   0.172  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.507  -1.579  -0.230  1.00  0.00           C  
HETATM   19  O9  UNL     1      -1.763  -1.724  -1.596  1.00  0.00           O  
HETATM   20  C11 UNL     1      -0.119  -1.186   0.032  1.00  0.00           C  
HETATM   21  C12 UNL     1       0.442  -1.289   1.263  1.00  0.00           C  
HETATM   22  O10 UNL     1      -0.239  -1.800   2.385  1.00  0.00           O  
HETATM   23  C13 UNL     1       1.742  -0.886   1.458  1.00  0.00           C  
HETATM   24  C14 UNL     1       2.498  -0.369   0.407  1.00  0.00           C  
HETATM   25  O11 UNL     1       3.725   0.008   0.608  1.00  0.00           O  
HETATM   26  C15 UNL     1       4.530   0.513  -0.330  1.00  0.00           C  
HETATM   27  C16 UNL     1       5.874   0.879   0.085  1.00  0.00           C  
HETATM   28  C17 UNL     1       6.234   0.680   1.429  1.00  0.00           C  
HETATM   29  C18 UNL     1       7.476   0.991   1.926  1.00  0.00           C  
HETATM   30  C19 UNL     1       8.434   1.523   1.095  1.00  0.00           C  
HETATM   31  O12 UNL     1       9.710   1.852   1.566  1.00  0.00           O  
HETATM   32  C20 UNL     1       8.111   1.730  -0.228  1.00  0.00           C  
HETATM   33  O13 UNL     1       9.065   2.272  -1.104  1.00  0.00           O  
HETATM   34  C21 UNL     1       6.845   1.406  -0.705  1.00  0.00           C  
HETATM   35  C22 UNL     1       4.062   0.658  -1.599  1.00  0.00           C  
HETATM   36  O14 UNL     1       4.836   1.170  -2.610  1.00  0.00           O  
HETATM   37  C23 UNL     1       2.738   0.259  -1.850  1.00  0.00           C  
HETATM   38  O15 UNL     1       2.349   0.404  -3.010  1.00  0.00           O  
HETATM   39  C24 UNL     1       1.939  -0.258  -0.857  1.00  0.00           C  
HETATM   40  C25 UNL     1       0.638  -0.662  -1.052  1.00  0.00           C  
HETATM   41  O16 UNL     1       0.060  -0.567  -2.278  1.00  0.00           O  
HETATM   42  C26 UNL     1      -1.787   1.529   0.763  1.00  0.00           C  
HETATM   43  O17 UNL     1      -2.152   1.949   2.042  1.00  0.00           O  
HETATM   44  C27 UNL     1      -1.996   2.812  -0.079  1.00  0.00           C  
HETATM   45  O18 UNL     1      -1.034   3.744   0.211  1.00  0.00           O  
HETATM   46  H1  UNL     1      -4.240   4.793  -1.068  1.00  0.00           H  
HETATM   47  H2  UNL     1      -3.739   3.321  -1.912  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.232   3.331  -0.910  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.256   4.206   0.861  1.00  0.00           H  
HETATM   50  H5  UNL     1      -4.379   0.538   1.693  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.034   0.757   0.270  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.779   0.888  -1.555  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.659  -0.262   2.393  1.00  0.00           H  
HETATM   54  H9  UNL     1      -4.743  -1.201   0.776  1.00  0.00           H  
HETATM   55  H10 UNL     1      -4.515  -2.171  -1.697  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.752  -3.509   0.019  1.00  0.00           H  
HETATM   57  H12 UNL     1      -4.207  -2.785   2.287  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.685  -3.410  -1.482  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.377  -5.191   0.955  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.547  -5.386  -0.601  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.196  -6.595  -1.076  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.188  -1.035  -2.066  1.00  0.00           H  
HETATM   63  H18 UNL     1       0.193  -1.868   3.287  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.190  -0.971   2.454  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.503   0.265   2.103  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.738   0.833   2.959  1.00  0.00           H  
HETATM   67  H22 UNL     1       9.899   1.682   2.544  1.00  0.00           H  
HETATM   68  H23 UNL     1       8.824   2.418  -2.060  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.671   1.595  -1.741  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.540   1.294  -3.552  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.411  -0.246  -3.104  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.758   1.224   0.739  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.374   2.116   2.626  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.952   2.541  -1.164  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.312   4.673   0.107  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   44   49
CONECT    3    4
CONECT    4    5    6   50
CONECT    5   51
CONECT    6    7    8   42
CONECT    7   52
CONECT    8    9   10   18
CONECT    9   53
CONECT   10   11   12   54
CONECT   11   55
CONECT   12   13   14   56
CONECT   13   57
CONECT   14   15   17   58
CONECT   15   16   59   60
CONECT   16   61
CONECT   17   18
CONECT   18   19   20
CONECT   19   62
CONECT   20   21   21   40
CONECT   21   22   23
CONECT   22   63
CONECT   23   24   24   64
CONECT   24   25   39
CONECT   25   26
CONECT   26   27   35   35
CONECT   27   28   28   34
CONECT   28   29   65
CONECT   29   30   30   66
CONECT   30   31   32
CONECT   31   67
CONECT   32   33   34   34
CONECT   33   68
CONECT   34   69
CONECT   35   36   37
CONECT   36   70
CONECT   37   38   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   71
CONECT   42   43   44   72
CONECT   43   73
CONECT   44   45   74
CONECT   45   75
END

HMDB0245983
     RDKit          3D
3-Rhamnosyl-Glucosyl Quercetin
 75 79  0  0  0  0  0  0  0  0999 V2000
   -4.1808    3.6904   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    3.2572    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    2.4071    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    1.0809    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725    0.9016   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.5626    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    0.8087   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.8650    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.0509    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -1.5588    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.3489   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -3.0465    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -3.3455    1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -3.5780   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -5.0596   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -5.7903   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -2.9739    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.5788   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.7241   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.1857    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.2892    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.8002    2.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -0.8856    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.3694    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.0075    0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    0.5133   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.8793    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    0.6804    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.9915    1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    1.5234    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7099    1.8523    1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1108    1.7299   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650    2.2716   -1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448    1.4061   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    0.6575   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    1.1700   -2.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    0.2586   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    0.4037   -3.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.2581   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.6621   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.5666   -2.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.5288    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    1.9494    2.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    2.8115   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    3.7443    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    4.7931   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    3.3206   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318    3.3309   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    4.2057    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    0.5381    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0339    0.7575    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.8884   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -0.2619    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -1.2006    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -2.1706   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518   -3.5088    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -2.7848    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -3.4099   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -5.1910    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -5.3858   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -6.5949   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.0345   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -1.8682    3.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -0.9705    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    0.2649    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    0.8332    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.6824    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    2.4183   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    1.5953   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.2944   -3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.2458   -3.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    1.2240    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    2.1163    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    2.5407   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    4.6732    0.1069 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
  6 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  2  1  0
 18  8  1  0
 40 20  1  0
 39 24  1  0
 34 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  5 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 19 62  1  0
 22 63  1  0
 23 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 33 68  1  0
 34 69  1  0
 36 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
 45 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₈

Average Molecular Weight

642.519

Monoisotopic Molecular Weight

642.143214126

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[2,2',3,3',4,4',5,5'-octahydroxy-6-(hydroxymethyl)-6'-methyl-[3,3'-bioxane]-2-yl]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[2,2',3,3',4,4',5,5'-octahydroxy-6-(hydroxymethyl)-6'-methyl-[3,3'-bioxane]-2-yl]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(O)C(O)(C(O)C1O)C1(O)C(O)C(O)C(CO)OC1(O)C1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C27H30O18/c1-7-16(32)22(37)25(40,24(39)43-7)26(41)23(38)17(33)13(6-28)45-27(26,42)15-11(31)5-12-14(18(15)34)19(35)20(36)21(44-12)8-2-3-9(29)10(30)4-8/h2-5,7,13,16-17,22-24,28-34,36-42H,6H2,1H3

InChI Key

PCXXOKOYVIPWBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
Flavonoid c-glycoside
3-hydroxyflavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Chromone
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.89	ALOGPS
logP	-3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	6.46	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	327.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.64 m³·mol⁻¹	ChemAxon
Polarizability	59.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.692	30932474
DeepCCS	[M-H]-	236.843	30932474
DeepCCS	[M-2H]-	270.082	30932474
DeepCCS	[M+Na]+	244.298	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Rhamnosyl-Glucosyl Quercetin	CC1OC(O)C(O)(C(O)C1O)C1(O)C(O)C(O)C(CO)OC1(O)C1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1	5727.9	Standard polar	33892256
3-Rhamnosyl-Glucosyl Quercetin	CC1OC(O)C(O)(C(O)C1O)C1(O)C(O)C(O)C(CO)OC1(O)C1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1	4738.7	Standard non polar	33892256
3-Rhamnosyl-Glucosyl Quercetin	CC1OC(O)C(O)(C(O)C1O)C1(O)C(O)C(O)C(CO)OC1(O)C1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1	5746.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Rhamnosyl-Glucosyl Quercetin 10V, Positive-QTOF	splash10-0006-0000009000-5d6f761c1ef7ad3e6be6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin 20V, Positive-QTOF	splash10-0006-0000009000-974ebd856563d4a5a75f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin 40V, Positive-QTOF	splash10-0006-2200915000-0f149b4f0c6339ad43e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin 10V, Negative-QTOF	splash10-0006-0000009000-56075db7b97631032cb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin 20V, Negative-QTOF	splash10-0006-0100339000-78b6cc3a6f4ecdecee7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Rhamnosyl-Glucosyl Quercetin 40V, Negative-QTOF	splash10-0096-2810933000-3b4d7751bd9d4cc51197	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Rhamnosyl-Glucosyl Quercetin (HMDB0245983)

MOL for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

3D MOL for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

3D SDF for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

3D-SDF for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

PDB for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

3D PDB for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

SMILES for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

INCHI for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

Structure for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

3D Structure for HMDB0245983 (3-Rhamnosyl-Glucosyl Quercetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra