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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-01-22 22:44:31 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005801

Secondary Accession Numbers

HMDB05801

Metabolite Identification

Common Name

Kaempferol

Description

Kaempferol, also known as rhamnolutein or c.i. 75640, belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, kaempferol is considered to be a flavonoid molecule. A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Kaempferol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Kaempferol exists in all eukaryotes, ranging from yeast to humans. Kaempferol is a bitter tasting compound. Kaempferol is found, on average, in the highest concentration within a few different foods, such as saffrons, capers, and cumins and in a lower concentration in lovages, endives, and cloves. Kaempferol has also been detected, but not quantified, in several different foods, such as shallots, pine nuts, feijoa, kombus, and chicory leaves. This could make kaempferol a potential biomarker for the consumption of these foods. Kaempferol is a potentially toxic compound.

Structure

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

HMDB0005801
     RDKit          3D
Kaempferol
 31 33  0  0  0  0  0  0  0  0999 V2000
    1.9114    0.4220   -2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.2418   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.2801   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.5261   -2.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.0883   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.1150    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.3389   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    0.3518   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.1396    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    0.1554    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.0912    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.1033    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -0.1452    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.1907    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.4439    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.5027    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.7562    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.3120    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.0542   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.1279   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.0034   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.6698   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    0.5158   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    0.5356   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.0163    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.2631    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.2834    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.5900    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.7339    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.3577    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    0.3067   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 12  6  1  0
 21 14  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
M  END


  Mrv1652309272007302D          

 21 23  0  0  0  0            999 V2000
 9999.6614 9997.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0876 9998.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.232010001.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2367 9997.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.807810000.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.236710000.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5222 9999.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5221 9998.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2366 9998.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.517710001.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.803210001.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.088710001.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.088510000.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8030 9999.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.517710000.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.662310000.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9478 9999.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9478 9998.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6623 9998.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3768 9998.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3768 9999.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
  1 19  2  0  0  0  0
 21 13  1  0  0  0  0
 20  2  1  0  0  0  0
 17  6  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005801

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <INCHI_KEY>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.594716193157314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.4598647856666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.855745021331886

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3798758258778765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9216266505038364

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.8813

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005801
     RDKit          3D
Kaempferol
 31 33  0  0  0  0  0  0  0  0999 V2000
    1.9114    0.4220   -2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.2418   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.2801   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.5261   -2.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.0883   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.1150    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.3389   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    0.3518   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.1396    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    0.1554    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.0912    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.1033    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -0.1452    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.1907    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.4439    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.5027    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.7562    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.3120    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.0542   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.1279   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.0034   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.6698   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    0.5158   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    0.5356   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.0163    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.2631    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.2834    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.5900    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.7339    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.3577    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    0.3067   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 12  6  1  0
 21 14  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8666.0358662.387   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.6978663.934   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8672.7008669.332   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8663.3758662.387   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8660.7088667.026   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8663.3758667.018   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.0418666.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.0418664.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3758663.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8671.3668668.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8670.0338669.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.6998668.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.6998667.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.0328666.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.3668667.025   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8666.0368667.018   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8664.7038666.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.7038664.708   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.0368663.938   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.3708664.708   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.3708666.248   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    7                                                            
CONECT    6    7   17                                                       
CONECT    7    6    8    5                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   18                                                  
CONECT   10   11   15    3                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   17   21                                                       
CONECT   17   18   16    6                                                  
CONECT   18   17   19    9                                                  
CONECT   19   18   20    1                                                  
CONECT   20   19   21    2                                                  
CONECT   21   20   16   13                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0005801
HETATM    1  O1  UNL     1       1.911   0.422  -2.895  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.444   0.242  -1.766  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.060   0.280  -1.532  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.744   0.526  -2.612  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.508   0.088  -0.309  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.945   0.115   0.005  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.921   0.339  -0.900  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.250   0.352  -0.546  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.649   0.140   0.735  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.986   0.155   1.076  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.663  -0.091   1.674  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.352  -0.103   1.321  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.339  -0.145   0.688  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.634  -0.191   0.522  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.442  -0.444   1.639  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.807  -0.503   1.523  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.615  -0.756   2.642  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.389  -0.312   0.301  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.648  -0.054  -0.862  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.265   0.128  -2.049  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.262  -0.003  -0.696  1.00  0.00           C  
HETATM   22  H1  UNL     1      -0.353   0.670  -3.517  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.712   0.516  -1.928  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.027   0.536  -1.296  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.466   1.016   1.369  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.977  -0.263   2.708  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.569  -0.283   2.049  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.949  -0.590   2.591  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.811  -1.734   2.820  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.463  -0.358   0.206  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.083   0.307  -2.962  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4    5    5
CONECT    4   22
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   12   26
CONECT   12   27
CONECT   13   14
CONECT   14   15   15   21
CONECT   15   16   28
CONECT   16   17   18   18
CONECT   17   29
CONECT   18   19   30
CONECT   19   20   21   21
CONECT   20   31
END

HMDB0005801
     RDKit          3D
Kaempferol
 31 33  0  0  0  0  0  0  0  0999 V2000
    1.9114    0.4220   -2.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.2418   -1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.2801   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    0.5261   -2.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.0883   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.1150    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.3389   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496    0.3518   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.1396    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    0.1554    1.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.0912    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.1033    1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -0.1452    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.1907    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.4439    1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.5027    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.7562    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.3120    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.0542   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.1279   -2.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.0034   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.6698   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    0.5158   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    0.5356   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.0163    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.2631    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.2834    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -0.5900    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.7339    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.3577    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    0.3067   -2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 12  6  1  0
 21 14  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 20 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5,7-Tetrahydroxyflavone	ChEBI
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-trihydroxyflavonol	ChEBI
5,7,4'-Trihydroxyflavonol	ChEBI
C.I. 75640	ChEBI
Campherol	ChEBI
Indigo yellow	ChEBI
Kaempherol	ChEBI
Kampherol	ChEBI
Kempferol	ChEBI
Nimbecetin	ChEBI
Pelargidenolon	ChEBI
Populnetin	ChEBI
Rhamnolutein	ChEBI
Rhamnolutin	ChEBI
Robigenin	ChEBI
Swartziol	ChEBI
Trifolitin	ChEBI
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Kegg
3,4',5,7-Tetrahydroxy-flavone (7ci,8ci)	HMDB
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	HMDB
Kampferol	HMDB
3,4’,5,7-Tetrahydroxyflavone	PhytoBank
3,5,7,4'-Tetrahydroxyflavone	PhytoBank
3,5,7,4’-Tetrahydroxyflavone	PhytoBank
3'-Deoxyquercetin	PhytoBank
3’-Deoxyquercetin	PhytoBank
5,7,4’-Trihydroxyflavonol	PhytoBank
Kaemferol	PhytoBank
Kaempferol	PhytoBank
Kampcetin	PhytoBank
Pelargidenon	PhytoBank

Chemical Formula

C₁₅H₁₀O₆

Average Molecular Weight

286.2363

Monoisotopic Molecular Weight

286.047738052

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

kaempferol

CAS Registry Number

520-18-3

SMILES

OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

InChI Key

IYRMWMYZSQPJKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydroxyflavone (CHEBI:28499 )
flavonols (CHEBI:28499 )
7-hydroxyflavonol (CHEBI:28499 )
flavonols (C05903 )
Flavones and Flavonols (C05903 )
Flavones and Flavonols (LMPK12110003 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12395214)

Cellular substructure

Membrane (HMDB: HMDB0005801)
Cell membrane (HMDB: HMDB0005801)

Excreta

Biofluid or Excreta

Urine (PMID: 12592675)
Feces (PMID: 25037050)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005801)

Source

Exogenous

Exogenous (HMDB: HMDB0005801)

Food

Food (HMDB: HMDB0005801)
Legumes (HMDB: HMDB0005801)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)
Vegetables (HMDB: HMDB0005801)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (HMDB: HMDB0005801)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Almond (FooDB: FOOD00148)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Nuts (HMDB: HMDB0005801)
Mixed nuts (FooDB: FOOD00771)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)
Biscuit (FooDB: FOOD00274)
Breakfast cereal (FooDB: FOOD00270)
Whole grain cereal products (HMDB: HMDB0005801)
Other cereal product (FooDB: FOOD00272)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Coffee product

Coffee products (HMDB: HMDB0005801)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Dish

Other dish

Ground meat

Sausage (FooDB: FOOD00652)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Sauce

Sauce (FooDB: FOOD00646)

Condiment

Ketchup (FooDB: FOOD00756)

Beverage

Fermented beverage

Alcoholic beverage

Red wine (HMDB: HMDB0005801)

Fortified wines

Sherry (FooDB: FOOD00632)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0005801)

Cocoa product

Hot chocolate (FooDB: FOOD00688)

Cocoa

Cocoa bean (FooDB: FOOD00182)

Fat and oil

Olive oil (HMDB: HMDB0005801)

Confectionery

Other confectionery

Honey (FooDB: FOOD00626)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0005801)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Flavone and Flavonol Biosynthesis (PathBank: SMP0012025)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0005801)
Hepatoprotective (HMDB: HMDB0005801)

Antineoplastic agent

Biomarker

Fruits Consumption (MarkerDB: MDB00000473)
Vegetables Consumption (MarkerDB: MDB00000473)
Fruits + Vegetables Consumption (MarkerDB: MDB00000473)
Apple Consumption (MarkerDB: MDB00000473)
Peach Consumption (MarkerDB: MDB00000473)
Berries Consumption (MarkerDB: MDB00000473)
Fruit Juices Consumption (MarkerDB: MDB00000473)
Onion Consumption (MarkerDB: MDB00000473)
Black Tea Consumption (MarkerDB: MDB00000473)
Herbal Tea Consumption (MarkerDB: MDB00000473)
Dark Bread Consumption (MarkerDB: MDB00000473)
Cereals Consumption (MarkerDB: MDB00000473)
Potato Consumption (MarkerDB: MDB00000473)
Chocolate Consumption (MarkerDB: MDB00000473)
Wine Consumption (MarkerDB: MDB00000473)
Citrus Fruits Consumption (MarkerDB: MDB00000473)
Grapefruit Consumption (MarkerDB: MDB00000473)
Grapefruit Juice Consumption (MarkerDB: MDB00000473)
Orange Consumption (MarkerDB: MDB00000473)
Orange Juice Consumption (MarkerDB: MDB00000473)
Coffee Consumption (MarkerDB: MDB00000473)

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0005801)
Antioxidant (HMDB: HMDB0005801)

Coloring agent

Fluorescent agent

Diuretic (HMDB: HMDB0005801)

Antiviral agent (HMDB: HMDB0005801)
Anti-allergic agent (HMDB: HMDB0005801)
Neuroprotective agent (HMDB: HMDB0005801)
Vasodilator agent (HMDB: HMDB0005801)

Agriculture

Pesticide

Fungicide (HMDB: HMDB0005801)
Protisticide (HMDB: HMDB0005801)

Pesticide (HMDB: HMDB0005801)

Biological role

Modulator

Inhibitor

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0005801)
EC 1.14.14.14 (aromatase) inhibitor (HMDB: HMDB0005801)
Cyclooxygenase 2 inhibitor (HMDB: HMDB0005801)
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor (HMDB: HMDB0005801)
EC 5.99.1.2 (DNA topoisomerase) inhibitor (HMDB: HMDB0005801)
EC 1.14.18.1 (tyrosinase) inhibitor (HMDB: HMDB0005801)
HIV-reverse-transcriptase inhibitor (HMDB: HMDB0005801)
Platelet aggregation factor inhibitor (HMDB: HMDB0005801)
Topoisomerase-II inhibitor (HMDB: HMDB0005801)

Enzyme inhibitor

Lipoxygenase inhibitor (HMDB: HMDB0005801)
11beta-hydroxysteroid-dehydrogenase inhibitor (HMDB: HMDB0005801)
5-lipoxygenase inhibitor (HMDB: HMDB0005801)
CAMP-phosphodiesterase inhibitor (HMDB: HMDB0005801)
Cyclooxygenase inhibitor (HMDB: HMDB0005801)
ICAM-1 inhibitor (HMDB: HMDB0005801)
INOS inhibitor (HMDB: HMDB0005801)
Iodothyronine-deiodinase inhibitor (HMDB: HMDB0005801)
JNK inhibitor (HMDB: HMDB0005801)
Monoamine-oxidase inhibitor (HMDB: HMDB0005801)
TNF-alpha inhibitor (HMDB: HMDB0005801)

Apoptotic (HMDB: HMDB0005801)
Nitric-oxide inhibitor (HMDB: HMDB0005801)

(+)-inotropic (HMDB: HMDB0005801)
Anti aflatoxin (HMDB: HMDB0005801)
Anti aggregant (HMDB: HMDB0005801)
Anti bacterial (HMDB: HMDB0005801)
Anti cancer (HMDB: HMDB0005801)
Anti fertility (HMDB: HMDB0005801)
Anti gingivitic (HMDB: HMDB0005801)
Anti herpetic (HMDB: HMDB0005801)
Anti histaminic (HMDB: HMDB0005801)
Anti implantation (HMDB: HMDB0005801)
Anti-inflammatory (HMDB: HMDB0005801)
Anti leukemic (HMDB: HMDB0005801)
Anti lymphocytic (HMDB: HMDB0005801)
Anti mutagenic (HMDB: HMDB0005801)
Anti periodontic (HMDB: HMDB0005801)
Anti plaque (HMDB: HMDB0005801)
Anti radicular (HMDB: HMDB0005801)
Anti septic (HMDB: HMDB0005801)
Anti serotonin (HMDB: HMDB0005801)
Anti spasmodic (HMDB: HMDB0005801)
Anti staphylococcic (HMDB: HMDB0005801)
Anti ulcer (HMDB: HMDB0005801)
Carcinogenic (HMDB: HMDB0005801)
Choleretic (HMDB: HMDB0005801)
Copper chelator (HMDB: HMDB0005801)
Cytotoxic (HMDB: HMDB0005801)
Diaphoretic (HMDB: HMDB0005801)
Estrogenic (HMDB: HMDB0005801)
Hypotensive (HMDB: HMDB0005801)
Mutagenic (HMDB: HMDB0005801)
Natriuretic (HMDB: HMDB0005801)
Quinone-reductase inducer (HMDB: HMDB0005801)
Teratologic (HMDB: HMDB0005801)
Utero trophic (HMDB: HMDB0005801)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 - 287 °C	Not Available
Boiling Point	582.00 to 583.00 °C. @ 860.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1191 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.685 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	165.92	30932474
[M-H]-	MetCCS_train_neg	160.323	30932474
[M+H]+	Baker	165.987	30932474
[M+H]+	MetCCS_train_pos	162.857	30932474
[M-H]-	Not Available	163.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000439
[M+H]+	Not Available	164.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000439

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.46	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.88 m³·mol⁻¹	ChemAxon
Polarizability	27.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.592	30932474
DeepCCS	[M-H]-	164.234	30932474
DeepCCS	[M-2H]-	197.12	30932474
DeepCCS	[M+Na]+	172.685	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	160.7	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	169.1	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	162.7	32859911
AllCCS	[M+HCOO]-	162.0	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. Predicted by Afia on May 17, 2022.	6.36 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1395 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2273.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	597.7 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	559.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	937.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	421.9 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	1459.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	493.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.5 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	196.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol	OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	4819.1	Standard polar	33892256
Kaempferol	OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	2948.5	Standard non polar	33892256
Kaempferol	OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3115.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3141.8	Semi standard non polar	33892256
Kaempferol,1TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	3064.8	Semi standard non polar	33892256
Kaempferol,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	3086.9	Semi standard non polar	33892256
Kaempferol,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	3148.8	Semi standard non polar	33892256
Kaempferol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3141.6	Semi standard non polar	33892256
Kaempferol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3091.1	Semi standard non polar	33892256
Kaempferol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3050.4	Semi standard non polar	33892256
Kaempferol,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3086.9	Semi standard non polar	33892256
Kaempferol,2TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3045.8	Semi standard non polar	33892256
Kaempferol,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	3124.7	Semi standard non polar	33892256
Kaempferol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3077.2	Semi standard non polar	33892256
Kaempferol,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	2979.9	Semi standard non polar	33892256
Kaempferol,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	2957.6	Semi standard non polar	33892256
Kaempferol,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3003.2	Semi standard non polar	33892256
Kaempferol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3065.9	Semi standard non polar	33892256
Kaempferol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3390.4	Semi standard non polar	33892256
Kaempferol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	3346.6	Semi standard non polar	33892256
Kaempferol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	3333.9	Semi standard non polar	33892256
Kaempferol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	3390.8	Semi standard non polar	33892256
Kaempferol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	3664.3	Semi standard non polar	33892256
Kaempferol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	3631.1	Semi standard non polar	33892256
Kaempferol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3608.9	Semi standard non polar	33892256
Kaempferol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3626.0	Semi standard non polar	33892256
Kaempferol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3582.8	Semi standard non polar	33892256
Kaempferol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	3651.1	Semi standard non polar	33892256
Kaempferol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	3889.8	Semi standard non polar	33892256
Kaempferol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	3781.3	Semi standard non polar	33892256
Kaempferol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	3746.4	Semi standard non polar	33892256
Kaempferol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3781.2	Semi standard non polar	33892256
Kaempferol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	3985.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Kaempferol GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0079-1963700000-1d3775db7c536f63b70c	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Kaempferol GC-MS (5 TMS)	splash10-0bt9-0000290000-4a7068686e907a319864	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Kaempferol EI-B (Non-derivatized)	splash10-000i-4290000000-ccb984ce16e32c25d878	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Kaempferol GC-EI-TOF (Non-derivatized)	splash10-0079-1963700000-1d3775db7c536f63b70c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Kaempferol GC-MS (Non-derivatized)	splash10-0bt9-0000290000-4a7068686e907a319864	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-0590000000-3bfd778520b9c39bc4ba	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol GC-MS (4 TMS) - 70eV, Positive	splash10-0mc0-2150190000-3a2826fb2ce8460675bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-000i-0090000000-f0101bac1cb6491794f5	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-000i-0690000000-3afcadc746823bc03ebd	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0v4i-5900000000-6a870572cf8a486dd6b7	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol EI-B (JEOL JMS-06-H) , Positive-QTOF	splash10-000i-4290000000-75bfe61cc0a42797e86a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V, Positive-QTOF	splash10-000i-0090000000-ead9f201b8c5b6b6e46e	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-000i-0190000000-2bc892de84e0225a49cf	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-052u-1930000000-08779ff26cd586d78e41	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-0udr-0920000000-97d144af795812440c46	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-000i-0290000000-5573e7fd91cf25805a11	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOF	splash10-014s-2920000000-397e01f2d2cf07025409	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-014i-1920000000-891ca58b63b857f31594	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol LC-ESI-ITTOF (LCMS-IT-TOF) , Negative-QTOF	splash10-0079-0090040000-5111d04af3f3d3e053c7	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF 40V, Negative-QTOF	splash10-000i-0950000000-580cab3c0e471a3f4e00	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF , Negative-QTOF	splash10-000i-0950000000-580cab3c0e471a3f4e00	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF 50V, Negative-QTOF	splash10-066r-0930000000-f40d69c592d60004cae0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF 20V, Negative-QTOF	splash10-066r-0930000000-f40d69c592d60004cae0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF 40V, Negative-QTOF	splash10-000i-0950000000-580cab3c0e471a3f4e00	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF , Negative-QTOF	splash10-000i-0091000000-295f056c177e6e49fb6b	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol ESI-TOF 50V, Negative-QTOF	splash10-066r-0930000000-f40d69c592d60004cae0	2017-09-12	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 10V, Positive-QTOF	splash10-000i-0090000000-0d8eaf63d3860cdc1cbf	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 20V, Positive-QTOF	splash10-000i-0090000000-3969010f013a967001da	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 40V, Positive-QTOF	splash10-0gbi-6790000000-5668e7d87a859b519804	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 10V, Negative-QTOF	splash10-000i-0090000000-4cba2efdae1d7d094e17	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 20V, Negative-QTOF	splash10-000i-0190000000-489c309b159fce3df0d6	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 40V, Negative-QTOF	splash10-001i-4950000000-9d8aab7149b59126c14a	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 290	12592675	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	0.0908 +/- 0.0742 uM	Adult (>18 years old)	Both	Normal	20851305	details
Blood	Detected and Quantified	0.0579 +/- 0.0609 uM	Adult (>18 years old)	Both	Normal	19747418	details
Blood	Detected and Quantified	0.0106 +/- 0.00789 uM	Adult (>18 years old)	Female	Normal	12395214	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 290	10080647	details
Blood	Detected and Quantified	0.010 +/- 0.0078 uM	Adult (>18 years old)	Female	Normal	12395214	details
Urine	Detected and Quantified	40 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	17426744	details
Urine	Detected and Quantified	40 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	17426744	details
Urine	Detected and Quantified	0.008 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	27273479	details
Urine	Detected and Quantified	0.00980 +/- 0.0100 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	26814424	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 290	10080647	details
Urine	Detected and Quantified	0.00184 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	21272408	details
Urine	Detected and Quantified	0.0400 +/- 0.100 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16870009	details
Urine	Detected and Quantified	0.0533 +/- 0.133 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	16870009	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 290	12592675	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB01852

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

kaempferol

METLIN ID

Not Available

PubChem Compound

5280863

PDB ID

KMP

ChEBI ID

28499

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000473

Good Scents ID

rw1588991

References

Synthesis Reference

Wuth, B. Indigo Yellow. Faerber-Zeitung (1912), 22 343-5. CODEN: FAZTAZ CAN 6:966 AN 1912:966

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Kaempferol → 3,4,5-trihydroxy-6-[4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	details
Kaempferol → 6-{[3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Kaempferol → 6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Kaempferol → Kaempferol 3-glucuronide	details

Showing metabocard for Kaempferol (HMDB0005801)

MOL for HMDB0005801 (Kaempferol)

3D MOL for HMDB0005801 (Kaempferol)

3D SDF for HMDB0005801 (Kaempferol)

3D-SDF for HMDB0005801 (Kaempferol)

PDB for HMDB0005801 (Kaempferol)

3D PDB for HMDB0005801 (Kaempferol)

SMILES for HMDB0005801 (Kaempferol)

INCHI for HMDB0005801 (Kaempferol)

Structure for HMDB0005801 (Kaempferol)

3D Structure for HMDB0005801 (Kaempferol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions