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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:53 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039759

Secondary Accession Numbers

HMDB39759

Metabolite Identification

Common Name

Kaempferol 3-(2G-apiosylrobinobioside)

Description

Kaempferol 3-(2G-apiosylrobinobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(2G-apiosylrobinobioside) has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and quinoas (Chenopodium quinoa). This could make kaempferol 3-(2g-apiosylrobinobioside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2G-apiosylrobinobioside).

Structure

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

  Mrv0541 05061311232D          

 51 56  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8945   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
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 48 16  1  0  0  0  0
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 49 30  1  0  0  0  0
 50 26  1  0  0  0  0
 50 30  1  0  0  0  0
 51 27  1  0  0  0  0
 51 31  1  0  0  0  0
M  END

HMDB0039759
     RDKit          3D
Kaempferol 3-(2G-apiosylrobinobioside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    8.0380   -0.2611    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.7267    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7940    0.4836    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 89  1  0
M  END

  Mrv0541 05061311232D          

 51 56  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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 51 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039759

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3

> <INCHI_KEY>
PXDYLXHBUIPSMK-UHFFFAOYSA-N

> <FORMULA>
C32H38O19

> <MOLECULAR_WEIGHT>
726.6327

> <EXACT_MASS>
726.200729034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
69.47898164208988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.8416947133333326

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44004323214098

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433887457260912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
164.8344000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039759
     RDKit          3D
Kaempferol 3-(2G-apiosylrobinobioside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    8.0380   -0.2611    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.7267    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -1.0958    2.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7940    0.4836    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.5252    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7371    0.1839   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.1367   -1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3452   -3.1614   -1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 31 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  4 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  2  1  0
 44  7  1  0
 29 11  1  0
 40 33  1  0
 19 13  1  0
 28 21  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 14 61  1  0
 15 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 22 66  1  0
 24 67  1  0
 25 68  1  0
 27 69  1  0
 31 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 48 86  1  0
 49 87  1  0
 50 88  1  0
 51 89  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      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   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      12.803  -4.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.003  -7.242   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   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      -1.334  -0.770   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  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   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      10.743  -4.764   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.773  -5.908   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.310  -5.083   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      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.063  -3.257   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.019  -6.813   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.497  -6.922   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   16                                                       
CONECT    8   17   45                                                       
CONECT    9   32   33                                                       
CONECT   10   32   46                                                       
CONECT   11    1   19   47                                                  
CONECT   12    2    3   25                                                  
CONECT   13    4    5   34                                                  
CONECT   14    6    7   35                                                  
CONECT   15    6   18   36                                                  
CONECT   16    7   18   48                                                  
CONECT   17    8   20   49                                                  
CONECT   18   15   16   21                                                  
CONECT   19   11   22   37                                                  
CONECT   20   17   23   38                                                  
CONECT   21   18   26   39                                                  
CONECT   22   19   24   40                                                  
CONECT   23   20   27   41                                                  
CONECT   24   22   29   42                                                  
CONECT   25   12   26   48                                                  
CONECT   26   21   25   50                                                  
CONECT   27   23   30   51                                                  
CONECT   28   31   32   43                                                  
CONECT   29   24   45   47                                                  
CONECT   30   27   49   50                                                  
CONECT   31   28   46   51                                                  
CONECT   32    9   10   28   44                                             
CONECT   33    9                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   28                                                            
CONECT   44   32                                                            
CONECT   45    8   29                                                       
CONECT   46   10   31                                                       
CONECT   47   11   29                                                       
CONECT   48   16   25                                                       
CONECT   49   17   30                                                       
CONECT   50   26   30                                                       
CONECT   51   27   31                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0039759
HETATM    1  C1  UNL     1       8.038  -0.261   2.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.803  -0.727   1.378  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.787  -1.096   2.218  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.691  -1.612   1.575  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.903  -0.659   0.977  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.632  -0.578   1.556  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.794   0.484   0.826  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.571   0.525   1.414  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.529   0.439   0.582  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.879  -0.844   0.227  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.105  -1.372  -0.055  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.923  -1.816   0.949  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.628  -1.799   2.377  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.710  -1.919   3.255  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.546  -1.962   4.622  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.297  -1.889   5.192  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.125  -1.929   6.586  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.216  -1.772   4.342  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.402  -1.730   2.955  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.105  -2.303   0.558  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.549  -2.403  -0.634  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.797  -2.925  -0.947  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.241  -3.017  -2.238  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.510  -3.548  -2.553  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.484  -2.600  -3.306  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.215  -2.067  -3.012  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.503  -1.668  -4.101  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.773  -1.977  -1.711  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.539  -1.460  -1.384  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.814  -1.074  -2.321  1.00  0.00           O  
HETATM   31  C22 UNL     1      -0.382   1.462  -0.539  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.493   1.686  -1.277  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.012   2.954  -1.151  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.292   2.966  -0.595  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.820   4.220  -0.885  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.155   4.771  -2.096  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.086   4.925  -3.130  1.00  0.00           O  
HETATM   38  C26 UNL     1      -2.535   6.105  -1.732  1.00  0.00           C  
HETATM   39  O13 UNL     1      -3.516   7.008  -1.299  1.00  0.00           O  
HETATM   40  C27 UNL     1      -2.105   3.737  -2.424  1.00  0.00           C  
HETATM   41  O14 UNL     1      -0.933   4.349  -2.802  1.00  0.00           O  
HETATM   42  C28 UNL     1       0.830   1.165  -1.379  1.00  0.00           C  
HETATM   43  O15 UNL     1       0.575   0.771  -2.666  1.00  0.00           O  
HETATM   44  C29 UNL     1       1.737   0.184  -0.641  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.004   0.137  -1.201  1.00  0.00           O  
HETATM   46  C30 UNL     1       5.023  -2.758   0.640  1.00  0.00           C  
HETATM   47  O17 UNL     1       3.908  -3.282   0.035  1.00  0.00           O  
HETATM   48  C31 UNL     1       6.017  -2.199  -0.381  1.00  0.00           C  
HETATM   49  O18 UNL     1       6.345  -3.161  -1.337  1.00  0.00           O  
HETATM   50  C32 UNL     1       7.248  -1.832   0.433  1.00  0.00           C  
HETATM   51  O19 UNL     1       8.306  -1.424  -0.348  1.00  0.00           O  
HETATM   52  H1  UNL     1       7.906   0.670   2.667  1.00  0.00           H  
HETATM   53  H2  UNL     1       8.788  -0.026   1.295  1.00  0.00           H  
HETATM   54  H3  UNL     1       8.507  -1.046   2.714  1.00  0.00           H  
HETATM   55  H4  UNL     1       6.468   0.106   0.731  1.00  0.00           H  
HETATM   56  H5  UNL     1       4.052  -2.079   2.386  1.00  0.00           H  
HETATM   57  H6  UNL     1       2.074  -1.520   1.522  1.00  0.00           H  
HETATM   58  H7  UNL     1       2.782  -0.164   2.577  1.00  0.00           H  
HETATM   59  H8  UNL     1       2.357   1.452   0.970  1.00  0.00           H  
HETATM   60  H9  UNL     1      -1.418   0.846   1.166  1.00  0.00           H  
HETATM   61  H10 UNL     1      -4.719  -1.980   2.838  1.00  0.00           H  
HETATM   62  H11 UNL     1      -4.397  -2.056   5.283  1.00  0.00           H  
HETATM   63  H12 UNL     1      -2.000  -2.840   7.010  1.00  0.00           H  
HETATM   64  H13 UNL     1      -0.234  -1.713   4.771  1.00  0.00           H  
HETATM   65  H14 UNL     1      -0.510  -1.682   2.366  1.00  0.00           H  
HETATM   66  H15 UNL     1      -6.435  -3.266  -0.148  1.00  0.00           H  
HETATM   67  H16 UNL     1      -8.273  -2.884  -2.591  1.00  0.00           H  
HETATM   68  H17 UNL     1      -5.833  -2.673  -4.335  1.00  0.00           H  
HETATM   69  H18 UNL     1      -2.642  -1.275  -4.279  1.00  0.00           H  
HETATM   70  H19 UNL     1      -0.159   2.461  -0.020  1.00  0.00           H  
HETATM   71  H20 UNL     1      -1.377   3.528  -0.446  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.905   4.142  -1.040  1.00  0.00           H  
HETATM   73  H22 UNL     1      -3.673   4.911   0.002  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.988   4.924  -2.728  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.083   6.532  -2.642  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.776   5.969  -0.942  1.00  0.00           H  
HETATM   77  H26 UNL     1      -3.203   7.513  -0.498  1.00  0.00           H  
HETATM   78  H27 UNL     1      -2.501   3.085  -3.254  1.00  0.00           H  
HETATM   79  H28 UNL     1      -1.043   4.999  -3.527  1.00  0.00           H  
HETATM   80  H29 UNL     1       1.455   2.103  -1.467  1.00  0.00           H  
HETATM   81  H30 UNL     1       0.426   1.514  -3.280  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.297  -0.822  -0.778  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.111   0.808  -1.934  1.00  0.00           H  
HETATM   84  H33 UNL     1       5.548  -3.572   1.174  1.00  0.00           H  
HETATM   85  H34 UNL     1       3.572  -4.026   0.623  1.00  0.00           H  
HETATM   86  H35 UNL     1       5.645  -1.264  -0.846  1.00  0.00           H  
HETATM   87  H36 UNL     1       5.557  -3.305  -1.904  1.00  0.00           H  
HETATM   88  H37 UNL     1       7.555  -2.725   1.026  1.00  0.00           H  
HETATM   89  H38 UNL     1       8.074  -0.868  -1.111  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   50   55
CONECT    3    4
CONECT    4    5   46   56
CONECT    5    6
CONECT    6    7   57   58
CONECT    7    8   44   59
CONECT    8    9
CONECT    9   10   31   60
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   18
CONECT   17   63
CONECT   18   19   19   64
CONECT   19   65
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   66
CONECT   23   24   25   25
CONECT   24   67
CONECT   25   26   68
CONECT   26   27   28   28
CONECT   27   69
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   42   70
CONECT   32   33
CONECT   33   34   40   71
CONECT   34   35
CONECT   35   36   72   73
CONECT   36   37   38   40
CONECT   37   74
CONECT   38   39   75   76
CONECT   39   77
CONECT   40   41   78
CONECT   41   79
CONECT   42   43   44   80
CONECT   43   81
CONECT   44   45   82
CONECT   45   83
CONECT   46   47   48   84
CONECT   47   85
CONECT   48   49   50   86
CONECT   49   87
CONECT   50   51   88
CONECT   51   89
END

HMDB0039759
     RDKit          3D
Kaempferol 3-(2G-apiosylrobinobioside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    8.0380   -0.2611    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.7267    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -1.0958    2.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.6123    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -0.6595    0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.5785    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.4836    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.5252    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.4395    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -0.8441    0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -1.3725   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -1.8161    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -1.7992    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -1.9192    3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -1.9621    4.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -1.8886    5.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.9290    6.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.7717    4.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.7304    2.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -2.3034    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -2.4029   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -2.9250   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410   -3.0172   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5096   -3.5481   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -2.6001   -3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -2.0673   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -1.6682   -4.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -1.9769   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.4602   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.0736   -2.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.4622   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    1.6856   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    2.9544   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    2.9662   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    4.2205   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    4.7714   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    4.9251   -3.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    6.1053   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    7.0082   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.7375   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    4.3488   -2.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    1.1646   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.7707   -2.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.1839   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    0.1367   -1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -2.7584    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -3.2820    0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171   -2.1993   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -3.1614   -1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2484   -1.8316    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -1.4236   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064    0.6696    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7878   -0.0261    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5067   -1.0458    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680    0.1056    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -2.0787    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.5197    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.1640    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.4522    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    0.8456    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -1.9800    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -2.0558    5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.8398    7.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.7126    4.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -1.6820    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4349   -3.2659   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2733   -2.8844   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -2.6726   -4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -1.2749   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    2.4613   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    3.5280   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051    4.1415   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    4.9108    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    4.9241   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    6.5316   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    5.9694   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    7.5131   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    3.0845   -3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    4.9987   -3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    2.1030   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    1.5140   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -0.8221   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    0.8081   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -3.5720    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -4.0257    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447   -1.2641   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -3.3054   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -2.7248    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0739   -0.8682   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(2gal-apiosylrobinobioside)	HMDB
Kargp	HMDB

Chemical Formula

C₃₂H₃₈O₁₉

Average Molecular Weight

726.6327

Monoisotopic Molecular Weight

726.200729034

IUPAC Name

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

Traditional Name

3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

132185-73-0

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3

InChI Key

PXDYLXHBUIPSMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039759)
Cytoplasm (HMDB: HMDB0039759)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039759)

Source

Exogenous

Exogenous (HMDB: HMDB0039759)

Food

Food (HMDB: HMDB0039759)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Other seed

Quinoa (FooDB: FOOD00441)

Endogenous

Plant

Plant (HMDB: HMDB0039759)
Poaceae (HMDB: HMDB0039759)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039759)

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	5.77 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.83 m³·mol⁻¹	ChemAxon
Polarizability	69.48 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]+	251.956	30932474
DeepCCS	[M-H]-	250.131	30932474
DeepCCS	[M-2H]-	283.373	30932474
DeepCCS	[M+Na]+	257.562	30932474
AllCCS	[M+H]+	249.0	32859911
AllCCS	[M+H-H2O]+	248.5	32859911
AllCCS	[M+NH4]+	249.5	32859911
AllCCS	[M+Na]+	249.6	32859911
AllCCS	[M-H]-	245.7	32859911
AllCCS	[M+Na-2H]-	249.1	32859911
AllCCS	[M+HCOO]-	252.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2G-apiosylrobinobioside)	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	5615.2	Standard polar	33892256
Kaempferol 3-(2G-apiosylrobinobioside)	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	5517.1	Standard non polar	33892256
Kaempferol 3-(2G-apiosylrobinobioside)	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O	6517.7	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 - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) GC-MS (TMS_2_14) - 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 - Kaempferol 3-(2G-apiosylrobinobioside) 10V, Positive-QTOF	splash10-002r-0290181500-4a80886db9d9cfbc0848	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 20V, Positive-QTOF	splash10-000i-0190230000-515857544839e32994d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 40V, Positive-QTOF	splash10-052r-1491110000-a9d93f4ed0b46d3000d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 10V, Negative-QTOF	splash10-004s-2960283600-fd9d056116aff52d4799	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 20V, Negative-QTOF	splash10-000j-1970031100-47d4d8a8d06a4c1afe93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 40V, Negative-QTOF	splash10-000i-2970000000-ffcd27caaedd831e69e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 10V, Positive-QTOF	splash10-000i-0090000200-fffc87a2e6d11f800236	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 20V, Positive-QTOF	splash10-0050-0090000900-426d25a879e29100e6f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 10V, Negative-QTOF	splash10-004i-0000000900-c375d5ce21c12c56557e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 20V, Negative-QTOF	splash10-004i-0050000900-c1de2f46fe04d545b283	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2G-apiosylrobinobioside) 40V, Negative-QTOF	splash10-001i-0090000000-359e061632972cc0aa4e	2021-09-23	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

FDB019407

KNApSAcK ID

C00005204

Chemspider ID

4577007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5465152

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 Kaempferol 3-(2G-apiosylrobinobioside) (HMDB0039759)

MOL for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

3D MOL for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

3D SDF for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

3D-SDF for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

PDB for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

3D PDB for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

SMILES for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

INCHI for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

Structure for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

3D Structure for HMDB0039759 (Kaempferol 3-(2G-apiosylrobinobioside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra