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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:45 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032778

Secondary Accession Numbers

HMDB32778

Metabolite Identification

Common Name

Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)

Description

Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and sweet bays (Laurus nobilis). This could make kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside).

Structure

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

  Mrv0541 05061306412D          

 53 58  0  0  0  0            999 V2000
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 11  3  2  0  0  0  0
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 52 38  1  0  0  0  0
 53 37  1  0  0  0  0
 53 39  1  0  0  0  0
M  END

HMDB0032778
     RDKit          3D
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)
 85 90  0  0  0  0  0  0  0  0999 V2000
    2.7940   -2.7302   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.6298   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061306412D          

 53 58  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
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 17  7  2  0  0  0  0
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 21  2  2  0  0  0  0
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 53 37  1  0  0  0  0
 53 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032778

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+

> <INCHI_KEY>
KMOHJUXDKSMQOG-KGMKFKQSSA-N

> <FORMULA>
C39H32O14

> <MOLECULAR_WEIGHT>
724.663

> <EXACT_MASS>
724.179205732

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.7019453043771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
6.666290785000001

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.35474847334077

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.432946838112087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7069912330436408

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999992

> <JCHEM_REFRACTIVITY>
188.84810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032778
     RDKit          3D
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)
 85 90  0  0  0  0  0  0  0  0999 V2000
    2.7940   -2.7302   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.6298   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.6782   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.0183   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.9736   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.4591   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -2.0054   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.9703   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.4681   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.5244   -3.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.0274   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    2.0167   -3.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2124   -0.4505   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3333    3.4856    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    4.5458    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5958    6.5118    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266    7.4715    2.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7219    5.5588    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.6948   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7542    0.1408   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.4821   -3.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.1604   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -0.1810   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.1779    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    0.1931   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    0.1584    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2309   -0.2481    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980   -0.2615    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   -0.6222    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -0.5883    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2026   -0.9394    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -0.8857    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 41  2  1  0
 53 47  1  0
 24  6  1  0
 38 32  1  0
 14  8  1  0
 23 16  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  9 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 17 64  1  0
 19 65  1  0
 20 66  1  0
 22 67  1  0
 26 68  1  0
 30 69  1  0
 31 70  1  0
 33 71  1  0
 34 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 45 79  1  0
 46 80  1  0
 48 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  1  0
 53 85  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -10.010   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002  -7.700   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       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   10   21                                                       
CONECT    3   11   21                                                       
CONECT    4   12   22                                                       
CONECT    5   13   22                                                       
CONECT    6   16   21                                                       
CONECT    7   17   22                                                       
CONECT    8   14   23                                                       
CONECT    9   15   23                                                       
CONECT   10    2   24                                                       
CONECT   11    3   24                                                       
CONECT   12    4   25                                                       
CONECT   13    5   25                                                       
CONECT   14    8   26                                                       
CONECT   15    9   26                                                       
CONECT   16    6   30                                                       
CONECT   17    7   31                                                       
CONECT   18   27   28                                                       
CONECT   19   27   29                                                       
CONECT   20    1   35   49                                                  
CONECT   21    2    3    6                                                  
CONECT   22    4    5    7                                                  
CONECT   23    8    9   36                                                  
CONECT   24   10   11   40                                                  
CONECT   25   12   13   41                                                  
CONECT   26   14   15   42                                                  
CONECT   27   18   19   43                                                  
CONECT   28   18   32   44                                                  
CONECT   29   19   32   50                                                  
CONECT   30   16   45   51                                                  
CONECT   31   17   46   52                                                  
CONECT   32   28   29   33                                                  
CONECT   33   32   37   47                                                  
CONECT   34   35   38   48                                                  
CONECT   35   20   34   51                                                  
CONECT   36   23   37   50                                                  
CONECT   37   33   36   53                                                  
CONECT   38   34   39   52                                                  
CONECT   39   38   49   53                                                  
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   20   39                                                       
CONECT   50   29   36                                                       
CONECT   51   30   35                                                       
CONECT   52   31   38                                                       
CONECT   53   37   39                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0032778
HETATM    1  C1  UNL     1       2.794  -2.730  -1.556  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.740  -1.630  -1.659  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.980  -1.678  -0.515  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.257  -1.018  -0.626  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.146  -1.974  -1.134  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.195  -2.459  -0.361  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.452  -2.005  -0.463  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.945  -0.970  -1.389  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.259  -0.468  -2.447  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.800   0.524  -3.282  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.058   1.027  -3.052  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.590   2.017  -3.889  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.757   0.523  -1.981  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.212  -0.451  -1.173  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.347  -2.559   0.368  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.086  -3.481   1.235  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.081  -4.007   2.069  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.795  -4.986   2.991  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.793  -5.517   3.833  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.531  -5.489   3.137  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.520  -4.979   2.313  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.221  -5.453   2.417  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.821  -4.000   1.395  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.849  -3.461   0.560  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.691  -3.894   0.664  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.036   0.247  -1.349  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.793   1.335  -0.802  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.349   2.297  -1.620  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.175   2.229  -2.856  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.146   3.398  -1.036  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.333   3.486   0.257  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.106   4.546   0.872  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.243   4.531   2.249  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.966   5.480   2.936  1.00  0.00           C  
HETATM   35  C26 UNL     1      -4.596   6.512   2.241  1.00  0.00           C  
HETATM   36  O10 UNL     1      -5.327   7.471   2.922  1.00  0.00           O  
HETATM   37  C27 UNL     1      -4.450   6.514   0.880  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.722   5.559   0.176  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.434   0.695  -1.039  1.00  0.00           C  
HETATM   40  O11 UNL     1       1.576   0.705   0.319  1.00  0.00           O  
HETATM   41  C30 UNL     1       2.366  -0.259  -1.760  1.00  0.00           C  
HETATM   42  O12 UNL     1       3.656  -0.245  -1.223  1.00  0.00           O  
HETATM   43  C31 UNL     1       4.754   0.141  -1.975  1.00  0.00           C  
HETATM   44  O13 UNL     1       4.569   0.482  -3.166  1.00  0.00           O  
HETATM   45  C32 UNL     1       6.118   0.160  -1.417  1.00  0.00           C  
HETATM   46  C33 UNL     1       6.394  -0.181  -0.176  1.00  0.00           C  
HETATM   47  C34 UNL     1       7.723  -0.178   0.416  1.00  0.00           C  
HETATM   48  C35 UNL     1       8.856   0.193  -0.240  1.00  0.00           C  
HETATM   49  C36 UNL     1      10.104   0.158   0.401  1.00  0.00           C  
HETATM   50  C37 UNL     1      10.231  -0.248   1.711  1.00  0.00           C  
HETATM   51  O14 UNL     1      11.498  -0.261   2.291  1.00  0.00           O  
HETATM   52  C38 UNL     1       9.090  -0.622   2.378  1.00  0.00           C  
HETATM   53  C39 UNL     1       7.863  -0.588   1.746  1.00  0.00           C  
HETATM   54  H1  UNL     1       3.436  -2.524  -0.693  1.00  0.00           H  
HETATM   55  H2  UNL     1       2.220  -3.675  -1.489  1.00  0.00           H  
HETATM   56  H3  UNL     1       3.348  -2.711  -2.522  1.00  0.00           H  
HETATM   57  H4  UNL     1       1.104  -1.843  -2.547  1.00  0.00           H  
HETATM   58  H5  UNL     1      -0.548  -0.746   0.431  1.00  0.00           H  
HETATM   59  H6  UNL     1      -2.285  -0.839  -2.677  1.00  0.00           H  
HETATM   60  H7  UNL     1      -3.232   0.905  -4.119  1.00  0.00           H  
HETATM   61  H8  UNL     1      -6.133   1.748  -4.719  1.00  0.00           H  
HETATM   62  H9  UNL     1      -6.749   0.903  -1.782  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.782  -0.846  -0.318  1.00  0.00           H  
HETATM   64  H11 UNL     1      -6.074  -3.636   1.973  1.00  0.00           H  
HETATM   65  H12 UNL     1      -6.285  -6.321   3.466  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.296  -6.263   3.861  1.00  0.00           H  
HETATM   67  H14 UNL     1      -0.951  -6.161   3.072  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.062   0.259  -2.431  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.561   4.114  -1.707  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.871   2.708   0.879  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.771   3.748   2.826  1.00  0.00           H  
HETATM   72  H19 UNL     1      -4.029   5.404   4.020  1.00  0.00           H  
HETATM   73  H20 UNL     1      -4.908   8.334   3.269  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.916   7.289   0.290  1.00  0.00           H  
HETATM   75  H22 UNL     1      -3.635   5.608  -0.901  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.551   1.715  -1.434  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.451   0.270   0.546  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.340   0.047  -2.829  1.00  0.00           H  
HETATM   79  H26 UNL     1       6.947   0.471  -2.042  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.529  -0.483   0.423  1.00  0.00           H  
HETATM   81  H28 UNL     1       8.782   0.523  -1.270  1.00  0.00           H  
HETATM   82  H29 UNL     1      10.992   0.450  -0.121  1.00  0.00           H  
HETATM   83  H30 UNL     1      12.116  -1.062   2.263  1.00  0.00           H  
HETATM   84  H31 UNL     1       9.203  -0.939   3.413  1.00  0.00           H  
HETATM   85  H32 UNL     1       6.974  -0.886   2.279  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   41   57
CONECT    3    4
CONECT    4    5   26   58
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   59
CONECT   10   11   11   60
CONECT   11   12   13
CONECT   12   61
CONECT   13   14   14   62
CONECT   14   63
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   64
CONECT   18   19   20   20
CONECT   19   65
CONECT   20   21   66
CONECT   21   22   23   23
CONECT   22   67
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   39   68
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   31   69
CONECT   31   32   70
CONECT   32   33   33   38
CONECT   33   34   71
CONECT   34   35   35   72
CONECT   35   36   37
CONECT   36   73
CONECT   37   38   38   74
CONECT   38   75
CONECT   39   40   41   76
CONECT   40   77
CONECT   41   42   78
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   46   79
CONECT   46   47   80
CONECT   47   48   48   53
CONECT   48   49   81
CONECT   49   50   50   82
CONECT   50   51   52
CONECT   51   83
CONECT   52   53   53   84
CONECT   53   85
END

HMDB0032778
     RDKit          3D
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)
 85 90  0  0  0  0  0  0  0  0999 V2000
    2.7940   -2.7302   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -1.6298   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.6782   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.0183   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.9736   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -2.4591   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -2.0054   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9453   -0.9703   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.4681   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.5244   -3.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.0274   -3.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    2.0167   -3.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    0.5227   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124   -0.4505   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.5593    0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -3.4812    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -4.0070    2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -4.9857    2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928   -5.5168    3.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -5.4894    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -4.9794    2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -5.4529    2.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -4.0003    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.4606    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -3.8935    0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.2467   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    1.3347   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    2.2973   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    2.2294   -2.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    3.3981   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    3.4856    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    4.5458    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    4.5309    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    5.4797    2.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    6.5118    2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266    7.4715    2.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    6.5138    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    5.5588    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.6948   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    0.7048    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -0.2590   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -0.2451   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    0.1408   -1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.4821   -3.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.1604   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -0.1810   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.1779    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    0.1931   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    0.1584    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2309   -0.2481    1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980   -0.2615    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   -0.6222    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -0.5883    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.5236   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -3.6749   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -2.7109   -2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -1.8432   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -0.7455    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.8386   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    0.9051   -4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    1.7475   -4.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    0.9027   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819   -0.8456   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -3.6360    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846   -6.3214    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -6.2634    3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -6.1608    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.2592   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    4.1142   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    2.7077    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    3.7484    2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    5.4039    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    8.3342    3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    7.2891    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    5.6083   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.7153   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    0.2695    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.0473   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    0.4715   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293   -0.4830    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815    0.5226   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    0.4505   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1158   -1.0618    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026   -0.9394    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738   -0.8857    2.2785 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 Stereo Labels

Synonyms

Value	Source
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₉H₃₂O₁₄

Average Molecular Weight

724.663

Monoisotopic Molecular Weight

724.179205732

IUPAC Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

205534-17-4

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+

InChI Key

KMOHJUXDKSMQOG-KGMKFKQSSA-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

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Pyran
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Monosaccharide
Heteroaromatic compound
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032778)
Cell membrane (HMDB: HMDB0032778)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032778)

Source

Exogenous

Exogenous (HMDB: HMDB0032778)

Food

Food (HMDB: HMDB0032778)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032778)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032778)

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	0.011 g/L	ALOGPS
logP	4.87	ALOGPS
logP	6.67	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	188.85 m³·mol⁻¹	ChemAxon
Polarizability	73.7 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]+	257.137	30932474
DeepCCS	[M-H]-	255.449	30932474
DeepCCS	[M-2H]-	289.482	30932474
DeepCCS	[M+Na]+	263.294	30932474
AllCCS	[M+H]+	261.8	32859911
AllCCS	[M+H-H2O]+	261.1	32859911
AllCCS	[M+NH4]+	262.3	32859911
AllCCS	[M+Na]+	262.5	32859911
AllCCS	[M-H]-	242.0	32859911
AllCCS	[M+Na-2H]-	244.4	32859911
AllCCS	[M+HCOO]-	247.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	9747.5	Standard polar	33892256
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	5856.1	Standard non polar	33892256
Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	7070.2	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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-3451490000-e973406fa52f51a5a7ac	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) GC-MS (TBDMS_1_3) - 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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 10V, Positive-QTOF	splash10-002r-0390040500-8a1e71d5c985dd4015d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 20V, Positive-QTOF	splash10-000i-0290100000-26e58325a378ee90d72d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 40V, Positive-QTOF	splash10-000i-0390100000-320edbbba95d3d631bd6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 10V, Negative-QTOF	splash10-05i9-0491280700-584a8d0b3ceb6f0daa64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 20V, Negative-QTOF	splash10-000i-0591120100-eb279b9d45314b407034	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 40V, Negative-QTOF	splash10-01p9-0970000000-9f9015b834b048697f5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 10V, Positive-QTOF	splash10-004i-0000000900-1722967859af545351f3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 20V, Positive-QTOF	splash10-004i-0000000900-738ccc286b6ea938bc0c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 40V, Positive-QTOF	splash10-0ufr-1900002300-5a2d5a0c34fad8452dc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 10V, Negative-QTOF	splash10-00di-0000000900-e7f2a307122ff402b512	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 20V, Negative-QTOF	splash10-00di-0400001900-0905fbef66fad9d11d03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) 40V, Negative-QTOF	splash10-0fy6-1910011100-1fa65b59153338b56e32	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010748

KNApSAcK ID

C00013775

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751306

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-(2'',4''-di-(Z)-p-coumaroylrhamnoside) (HMDB0032778)

MOL for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

3D MOL for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

3D SDF for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

3D-SDF for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

PDB for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

3D PDB for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

SMILES for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

INCHI for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

Structure for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

3D Structure for HMDB0032778 (Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra