MiMeDB: Showing metabocard for Kaempferol (MMDBc0033662)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:57:56 UTC

Update Date

2022-08-31 22:37:33 UTC

Metabolite ID

MMDBc0033662

Metabolite Identification

Common Name

Kaempferol

Description

Kaempferol is a flavonol, a type of polyphenol. Polyphenol are secondary plant metabolites and components of grapes, wines and beers. They contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004]

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>
MMDBc0033662

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₅H₁₀O₆

Average Mass

286.2363

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.00184		Adult (>18 years old)	Both	Normal	HMDB	21272408
Human	Detected and Quantified	0.008		Adult (>18 years old)	Both	Normal	HMDB	27273479
Human	Detected and Quantified	40		Adult (>18 years old)	Both	Normal	HMDB	17426744
Human	Detected and Quantified	40		Adult (>18 years old)	Both	Normal	HMDB	17426744
Human	Detected and Quantified	0.00980	0.0100	Adult (>18 years old)	Both	Normal	HMDB	26814424
Human	Detected and Quantified	0.010	0.0078	Adult (>18 years old)	Female	Normal	HMDB	12395214
Human	Detected and Quantified	0.0106	0.00789	Adult (>18 years old)	Female	Normal	HMDB	12395214
Human	Detected and Quantified	0.0400	0.100	Adult (>18 years old)	Both	Normal	HMDB	16870009
Human	Detected and Quantified	0.0533	0.133	Adult (>18 years old)	Both	Normal	HMDB	16870009
Human	Detected and Quantified	0.0579	0.0609	Adult (>18 years old)	Both	Normal	HMDB	19747418
Human	Detected and Quantified	0.0908	0.0742	Adult (>18 years old)	Both	Normal	HMDB	20851305
Human Urine	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0005801

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

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Kaempferol (MMDBc0033662)

MOL for #<Metabolite:0x00007f124120d7d0>

3D MOL for #<Metabolite:0x00007f124120d7d0>

3D SDF for #<Metabolite:0x00007f124120d7d0>

3D-SDF for #<Metabolite:0x00007f124120d7d0>

PDB for #<Metabolite:0x00007f124120d7d0>

3D PDB for #<Metabolite:0x00007f124120d7d0>

SMILES for #<Metabolite:0x00007f124120d7d0>

INCHI for #<Metabolite:0x00007f124120d7d0>

Structure for #<Metabolite:0x00007f124120d7d0>

3D Structure for #<Metabolite:0x00007f124120d7d0>