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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:11:27 UTC

Update Date

2021-09-26 23:13:32 UTC

HMDB ID

HMDB0257285

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol-3-O-gal-rham-7-O-rham

Description

Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside has been detected, but not quantified in, a few different foods, such as adzuki beans (Vigna angularis), mung beans (Vigna radiata), and sacred lotus (Nelumbo nucifera). This could make kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kaempferol-3-o-gal-rham-7-o-rham is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kaempferol-3-O-gal-rham-7-O-rham 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


  Mrv1652310051710532D          

 52 57  0  0  0  0            999 V2000
   -1.4289   -4.9500    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
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
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 51 17  1  0  0  0  0
 51 33  1  0  0  0  0
 52 30  1  0  0  0  0
 52 33  1  0  0  0  0
M  END

HMDB0257285
     RDKit          3D
Kaempferol-3-O-gal-rham-7-O-rham
 92 97  0  0  0  0  0  0  0  0999 V2000
   -4.7373   -3.1567   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9328   -2.1974   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -0.9000   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8672    1.3771    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3949    0.9744   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -0.3006   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310051710532D          

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M  END
> <DATABASE_ID>
HMDB0257285

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3

> <INCHI_KEY>
PEFASEPMJYRQBW-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96507992999074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-1.7863537799999984

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556721191492732

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083347870148232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
168.7649000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
robinin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257285
     RDKit          3D
Kaempferol-3-O-gal-rham-7-O-rham
 92 97  0  0  0  0  0  0  0  0999 V2000
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   -7.6410    0.7616   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150   -2.1566   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5662   -1.3191    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212   -2.7182    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713   -4.0510    0.0389 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 23 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  9 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 39 11  1  0
 19 13  1  0
 38 21  1  0
 33 25  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 41 81  1  0
 42 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
M  END

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   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      -6.668  -0.770   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      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -2.310   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      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.002  -3.080   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      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -9.240   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      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   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
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   15                                                       
CONECT    8   14   16                                                       
CONECT    9   17   46                                                       
CONECT   10    1   19   47                                                  
CONECT   11    2   20   48                                                  
CONECT   12    3    4   29                                                  
CONECT   13    5    6   34                                                  
CONECT   14    7    8   49                                                  
CONECT   15    7   18   35                                                  
CONECT   16    8   18   50                                                  
CONECT   17    9   21   51                                                  
CONECT   18   15   16   22                                                  
CONECT   19   10   23   36                                                  
CONECT   20   11   24   37                                                  
CONECT   21   17   25   38                                                  
CONECT   22   18   30   39                                                  
CONECT   23   19   26   40                                                  
CONECT   24   20   27   41                                                  
CONECT   25   21   28   42                                                  
CONECT   26   23   31   43                                                  
CONECT   27   24   32   44                                                  
CONECT   28   25   33   45                                                  
CONECT   29   12   30   50                                                  
CONECT   30   22   29   52                                                  
CONECT   31   26   46   47                                                  
CONECT   32   27   48   49                                                  
CONECT   33   28   51   52                                                  
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46    9   31                                                       
CONECT   47   10   31                                                       
CONECT   48   11   32                                                       
CONECT   49   14   32                                                       
CONECT   50   16   29                                                       
CONECT   51   17   33                                                       
CONECT   52   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0257285
HETATM    1  C1  UNL     1      -4.737  -3.157  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.933  -2.197  -0.823  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.551  -0.900  -0.650  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.329  -0.173   0.277  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.851   1.106   0.253  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.303   1.585   1.419  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.064   0.786   1.868  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.089   0.856   0.925  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.867   1.377   1.278  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.159   1.500   0.036  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.066   0.946  -0.197  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.230   1.614  -0.147  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.329   3.057   0.138  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.555   3.563   0.590  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.735   4.902   0.767  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.714   5.813   0.508  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.938   7.168   0.700  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.509   5.317   0.063  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.328   3.941  -0.118  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.395   0.974  -0.369  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.466  -0.301  -0.645  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.673  -0.924  -0.871  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.789  -2.267  -1.171  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.004  -2.904  -1.403  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.264  -2.305  -1.338  1.00  0.00           C  
HETATM   26  O8  UNL     1       6.684  -2.034  -2.656  1.00  0.00           O  
HETATM   27  C19 UNL     1       7.860  -1.314  -2.611  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.849  -0.144  -1.677  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.957  -2.260  -2.217  1.00  0.00           C  
HETATM   30  O9  UNL     1      10.033  -1.456  -1.777  1.00  0.00           O  
HETATM   31  C22 UNL     1       8.612  -3.228  -1.143  1.00  0.00           C  
HETATM   32  O10 UNL     1       8.835  -4.524  -1.680  1.00  0.00           O  
HETATM   33  C23 UNL     1       7.234  -3.161  -0.592  1.00  0.00           C  
HETATM   34  O11 UNL     1       7.313  -2.647   0.722  1.00  0.00           O  
HETATM   35  C24 UNL     1       2.630  -3.002  -1.241  1.00  0.00           C  
HETATM   36  C25 UNL     1       1.363  -2.418  -1.018  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.252  -3.173  -1.095  1.00  0.00           O  
HETATM   38  C26 UNL     1       1.309  -1.066  -0.722  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.120  -0.450  -0.500  1.00  0.00           C  
HETATM   40  O13 UNL     1      -0.960  -1.044  -0.544  1.00  0.00           O  
HETATM   41  C28 UNL     1      -1.987   2.701   1.938  1.00  0.00           C  
HETATM   42  O14 UNL     1      -0.787   3.008   2.651  1.00  0.00           O  
HETATM   43  C29 UNL     1      -3.046   2.661   3.026  1.00  0.00           C  
HETATM   44  O15 UNL     1      -2.574   3.193   4.241  1.00  0.00           O  
HETATM   45  C30 UNL     1      -3.673   1.328   3.217  1.00  0.00           C  
HETATM   46  O16 UNL     1      -4.879   1.533   3.927  1.00  0.00           O  
HETATM   47  C31 UNL     1      -7.767  -0.329  -0.161  1.00  0.00           C  
HETATM   48  O17 UNL     1      -7.806  -0.178  -1.546  1.00  0.00           O  
HETATM   49  C32 UNL     1      -8.192  -1.766   0.150  1.00  0.00           C  
HETATM   50  O18 UNL     1      -8.778  -1.874   1.410  1.00  0.00           O  
HETATM   51  C33 UNL     1      -6.965  -2.664   0.160  1.00  0.00           C  
HETATM   52  O19 UNL     1      -7.415  -3.942  -0.168  1.00  0.00           O  
HETATM   53  H1  UNL     1      -4.323  -3.237  -1.851  1.00  0.00           H  
HETATM   54  H2  UNL     1      -5.146  -4.151  -0.540  1.00  0.00           H  
HETATM   55  H3  UNL     1      -3.969  -2.796  -0.107  1.00  0.00           H  
HETATM   56  H4  UNL     1      -6.381  -2.324  -1.852  1.00  0.00           H  
HETATM   57  H5  UNL     1      -6.226  -0.616   1.291  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.889   2.605   1.154  1.00  0.00           H  
HETATM   59  H7  UNL     1      -6.015   1.742   2.232  1.00  0.00           H  
HETATM   60  H8  UNL     1      -4.359  -0.307   1.945  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.300   0.720   1.978  1.00  0.00           H  
HETATM   62  H10 UNL     1       3.352   2.880   0.798  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.706   5.262   1.122  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.726   7.544   1.624  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.313   5.968  -0.153  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.636   3.582  -0.498  1.00  0.00           H  
HETATM   67  H15 UNL     1       4.546  -0.300  -0.807  1.00  0.00           H  
HETATM   68  H16 UNL     1       6.232  -1.300  -0.849  1.00  0.00           H  
HETATM   69  H17 UNL     1       8.124  -0.954  -3.638  1.00  0.00           H  
HETATM   70  H18 UNL     1       8.623   0.590  -2.054  1.00  0.00           H  
HETATM   71  H19 UNL     1       8.232  -0.461  -0.688  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.906   0.421  -1.640  1.00  0.00           H  
HETATM   73  H21 UNL     1       9.372  -2.762  -3.143  1.00  0.00           H  
HETATM   74  H22 UNL     1      10.176  -0.685  -2.354  1.00  0.00           H  
HETATM   75  H23 UNL     1       9.374  -3.175  -0.305  1.00  0.00           H  
HETATM   76  H24 UNL     1       8.186  -4.555  -2.452  1.00  0.00           H  
HETATM   77  H25 UNL     1       6.868  -4.206  -0.453  1.00  0.00           H  
HETATM   78  H26 UNL     1       6.518  -2.072   0.909  1.00  0.00           H  
HETATM   79  H27 UNL     1       2.684  -4.056  -1.472  1.00  0.00           H  
HETATM   80  H28 UNL     1      -0.690  -3.141  -1.016  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.206   3.503   1.202  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.791   4.011   2.678  1.00  0.00           H  
HETATM   83  H31 UNL     1      -3.853   3.382   2.702  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.604   4.182   4.208  1.00  0.00           H  
HETATM   85  H33 UNL     1      -3.073   0.625   3.831  1.00  0.00           H  
HETATM   86  H34 UNL     1      -4.700   2.107   4.710  1.00  0.00           H  
HETATM   87  H35 UNL     1      -8.474   0.328   0.370  1.00  0.00           H  
HETATM   88  H36 UNL     1      -7.641   0.762  -1.839  1.00  0.00           H  
HETATM   89  H37 UNL     1      -8.915  -2.157  -0.589  1.00  0.00           H  
HETATM   90  H38 UNL     1      -9.566  -1.319   1.546  1.00  0.00           H  
HETATM   91  H39 UNL     1      -6.521  -2.718   1.183  1.00  0.00           H  
HETATM   92  H40 UNL     1      -8.371  -4.051   0.039  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   45   60
CONECT    8    9
CONECT    9   10   41   61
CONECT   10   11
CONECT   11   12   12   39
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   18
CONECT   17   64
CONECT   18   19   19   65
CONECT   19   66
CONECT   20   21
CONECT   21   22   22   38
CONECT   22   23   67
CONECT   23   24   35   35
CONECT   24   25
CONECT   25   26   33   68
CONECT   26   27
CONECT   27   28   29   69
CONECT   28   70   71   72
CONECT   29   30   31   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77
CONECT   34   78
CONECT   35   36   79
CONECT   36   37   38   38
CONECT   37   80
CONECT   38   39
CONECT   39   40   40
CONECT   41   42   43   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0257285
     RDKit          3D
Kaempferol-3-O-gal-rham-7-O-rham
 92 97  0  0  0  0  0  0  0  0999 V2000
   -4.7373   -3.1567   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9328   -2.1974   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509   -0.9000   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293   -0.1727    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.1065    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    1.5853    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    0.7861    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    0.8556    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.3771    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    1.4998    0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    0.9463   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    1.6141   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    3.0571    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555    3.5633    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    4.9016    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    5.8128    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    7.1683    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    5.3173    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    3.9407   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.9744   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -0.3006   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.9244   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.2668   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -2.9037   -1.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -2.3050   -1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -2.0342   -2.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.3143   -2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -0.1443   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -2.2604   -2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332   -1.4565   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124   -3.2284   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -4.5235   -1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3128   -2.6467    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3626   -2.4181   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1201   -0.4503   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -1.0441   -0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    2.7014    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    3.0082    2.6515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    2.6607    3.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    3.1928    4.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.3280    3.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790    1.5334    3.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7670   -0.3287   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063   -0.1780   -1.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1915   -1.7659    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7778   -1.8739    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6356    3.5824   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -0.3004   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323   -1.2997   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   -0.9539   -3.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6232    0.5898   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -0.4610   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    0.4211   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725   -2.7617   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764   -0.6852   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737   -3.1748   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -4.5553   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676   -4.2056   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177   -2.0716    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -4.0563   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -3.1412   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    3.5026    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    4.0113    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.3824    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    4.1818    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.6253    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    2.1071    4.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4743    0.3276    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6410    0.7616   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150   -2.1566   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5662   -1.3191    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5212   -2.7182    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713   -4.0510    0.0389 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

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

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

Traditional Name

robinin

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3

InChI Key

PEFASEPMJYRQBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:76269 )
monocarboxylic acid (CHEBI:76269 )
secondary amino compound (CHEBI:76269 )
aromatic amino acid (CHEBI:76269 )

Ontology

Not Available

Exogenous (FooDB: )

Food

Pulse

Bean

Mung bean (FooDB: FOOD00200)
Adzuki bean (FooDB: FOOD00198)

Vegetable

Other vegetable

Sacred lotus (FooDB: FOOD00402)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (FooDB: )
Antioxidant (FooDB: )

Coloring agent

Fluorescent agent

Diuretic (FooDB: )

Pharmaceutical industry

Antineoplastic agent

Antitumor promoter (FooDB: )
Cancer preventive (FooDB: )

Agriculture

Pesticide (FooDB: )

Biological role

Anti azotemic (FooDB: )
Anti bacterial (FooDB: )
Anti cancer (FooDB: )
Anti mutagenic (FooDB: )
Anti radicular (FooDB: )

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	-0.26	ALOGPS
logP	-1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.97 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]+	249.959	30932474
DeepCCS	[M-H]-	248.089	30932474
DeepCCS	[M-2H]-	281.331	30932474
DeepCCS	[M+Na]+	255.699	30932474
AllCCS	[M+H]+	249.3	32859911
AllCCS	[M+H-H2O]+	249.1	32859911
AllCCS	[M+NH4]+	249.4	32859911
AllCCS	[M+Na]+	249.4	32859911
AllCCS	[M-H]-	237.7	32859911
AllCCS	[M+Na-2H]-	241.1	32859911
AllCCS	[M+HCOO]-	244.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	4.25 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6653 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2113.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	364.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	406.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	577.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	740.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1248.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	431.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	469.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	191.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol-3-O-gal-rham-7-O-rham	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5911.1	Standard polar	33892256
Kaempferol-3-O-gal-rham-7-O-rham	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5842.4	Standard non polar	33892256
Kaempferol-3-O-gal-rham-7-O-rham	CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6713.1	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 - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-001i-0090000000-8b67045a3e59e4ac93d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000f-0030090500-510f348a405c24d4217b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000i-0090420100-53c2cda7f90d5738dfc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-0006-0010090000-938cdf0c3dd29f9b6664	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000i-0000010900-8d6e3185a4810b4825a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-001i-0090000000-fa788f890ea5ea898ba0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-001i-0090000000-958fb1e4f11ba98d8239	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Negative-QTOF	splash10-000l-0040190700-46d315a866d6c7883de2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Negative-QTOF	splash10-000f-0020090600-5dba97a6920ca6acb253	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000i-0090410000-1552db4a36cdc4003c6a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000i-0090420100-0f552449bf752435d230	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-0006-0020090000-3e86937a2d6218a34deb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000i-0000010900-b12b02bf446d672fbac0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-0006-0010090000-5d27f1c8364603f5b467	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000i-0000010900-e53499564c8d978ec288	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 6V, Positive-QTOF	splash10-000l-0020070900-d8c87c1332915efe5b67	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 10V, Positive-QTOF	splash10-00wm-0140890700-2c4eb9eba9862ac83a1e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 20V, Positive-QTOF	splash10-000j-0190640000-db3533fb6c5cb1ed9b5c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 40V, Positive-QTOF	splash10-000i-0290210000-8299d15ef6a5564aec0e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 10V, Negative-QTOF	splash10-000l-3414564900-9d01ec59f914d436b69c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 20V, Negative-QTOF	splash10-03na-4953871400-0799865ba43f3bd19cab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol-3-O-gal-rham-7-O-rham 40V, Negative-QTOF	splash10-001r-2493400000-0f134e38a29a5c5d4aa0	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

FDB002528

KNApSAcK ID

Not Available

Chemspider ID

4508978

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 Kaempferol-3-O-gal-rham-7-O-rham (HMDB0257285)

MOL for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

3D MOL for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

3D SDF for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

3D-SDF for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

PDB for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

3D PDB for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

SMILES for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

INCHI for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

Structure for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

3D Structure for HMDB0257285 (Kaempferol-3-O-gal-rham-7-O-rham)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra