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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 15:54:24 UTC

Update Date

2022-03-07 03:18:18 UTC

HMDB ID

HMDB0240539

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-sulfate

Description

Kaempferol 3-sulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review a small amount of articles have been published on Kaempferol 3-sulfate.

Structure

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

HMDB0240539
     RDKit          3D
Kaempferol 3-sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.1730    2.3249    0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.2998    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.1170    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.1050    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    2.0409    2.6844 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8384    0.6352    3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    2.6021    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.9895    3.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.0194   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.2731   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.6543    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.3001    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.9641    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -1.3448    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -1.8747   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.5528   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.8933   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.7846   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -1.7276   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.5829   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -2.5286   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.4658   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.4850   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    1.6308   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.3404   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    3.6732    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.6775    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.0508    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.2593   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -2.8938   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.3303   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.5996   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -3.2930   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.3244   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    1.7467   -0.4008 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
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16 10  1  0
 25 18  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  1  0
M  END


  Mrv1652310111917542D          

 25 27  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240539

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)

> <INCHI_KEY>
VOYLAWHADGDBIE-UHFFFAOYSA-N

> <FORMULA>
C15H10O9S

> <MOLECULAR_WEIGHT>
366.3

> <EXACT_MASS>
366.004553076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.50709487748397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.9845514393333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.355992316709483

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4103310091917427

> <JCHEM_PKA_STRONGEST_BASIC>
-5.463545649532695

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
84.8731

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 3-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240539
     RDKit          3D
Kaempferol 3-sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.1730    2.3249    0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.2998    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.1170    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.1050    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    2.0409    2.6844 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8384    0.6352    3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    2.6021    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.9895    3.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.0194   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.2731   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.6543    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.3001    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.9641    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -1.3448    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -1.8747   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.5528   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.8933   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.7846   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -1.7276   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.5829   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -2.5286   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.4658   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.4850   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    1.6308   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.3404   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    3.6732    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.6775    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.0508    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.2593   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -2.8938   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.3303   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.5996   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -3.2930   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.3244   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    1.7467   -0.4008 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
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16 10  1  0
 25 18  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   10                                                       
CONECT    6    9   11                                                       
CONECT    7    1    2   14                                                  
CONECT    8    3    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    5   12   18                                                  
CONECT   11    6   12   23                                                  
CONECT   12   10   11   13                                                  
CONECT   13   12   15   19                                                  
CONECT   14    7   15   23                                                  
CONECT   15   13   14   24                                                  
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   13                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   11   14                                                       
CONECT   24   15   25                                                       
CONECT   25   20   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0240539
HETATM    1  O1  UNL     1      -2.173   2.325   0.552  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.618   1.300   0.105  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.257   1.117   0.283  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.408   2.105   0.966  1.00  0.00           O  
HETATM    5  S1  UNL     1       0.537   2.041   2.684  1.00  0.00           S  
HETATM    6  O3  UNL     1       0.838   0.635   3.137  1.00  0.00           O  
HETATM    7  O4  UNL     1      -0.679   2.602   3.340  1.00  0.00           O  
HETATM    8  O5  UNL     1       1.850   2.990   3.147  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.376   0.019  -0.191  1.00  0.00           C  
HETATM   10  C4  UNL     1       1.788  -0.273  -0.066  1.00  0.00           C  
HETATM   11  C5  UNL     1       2.686   0.654   0.349  1.00  0.00           C  
HETATM   12  C6  UNL     1       4.042   0.300   0.494  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.474  -0.964   0.224  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.820  -1.345   0.360  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.537  -1.875  -0.195  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.215  -1.553  -0.342  1.00  0.00           C  
HETATM   17  O7  UNL     1      -0.370  -0.893  -0.840  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.641  -0.785  -1.039  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.397  -1.728  -1.706  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.737  -1.583  -1.900  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.482  -2.529  -2.567  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.386  -0.466  -1.422  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.674   0.485  -0.758  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.312   1.631  -0.262  1.00  0.00           O  
HETATM   25  C15 UNL     1      -2.321   0.340  -0.562  1.00  0.00           C  
HETATM   26  H1  UNL     1       1.980   3.673   2.442  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.471   1.678   0.563  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.755   1.051   0.829  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.468  -1.259  -0.415  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.844  -2.894  -0.421  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.507  -2.330  -0.683  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.886  -2.600  -2.079  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.914  -3.293  -2.067  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.444  -0.324  -1.559  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.307   1.747  -0.401  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4    9    9
CONECT    4    5
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   26
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   15
CONECT   14   29
CONECT   15   16   16   30
CONECT   16   31
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   32
CONECT   20   21   22   22
CONECT   21   33
CONECT   22   23   34
CONECT   23   24   25   25
CONECT   24   35
END

HMDB0240539
     RDKit          3D
Kaempferol 3-sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.1730    2.3249    0.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    1.2998    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.1170    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.1050    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    2.0409    2.6844 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.8384    0.6352    3.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    2.6021    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.9895    3.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.0194   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.2731   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.6543    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.3001    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.9641    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -1.3448    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -1.8747   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.5528   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.8933   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -0.7846   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -1.7276   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.5829   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -2.5286   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.4658   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.4850   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    1.6308   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.3404   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    3.6732    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.6775    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.0508    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.2593   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -2.8938   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.3303   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.5996   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -3.2930   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.3244   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    1.7467   -0.4008 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
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  3  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16 10  1  0
 25 18  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-sulfuric acid	Generator
Kaempferol 3-sulphate	Generator
Kaempferol 3-sulphuric acid	Generator
Kaempferol 3-O-sulfuric acid	HMDB
Kaempferol 3-O-sulphate	HMDB
Kaempferol 3-O-sulphuric acid	HMDB

Chemical Formula

C₁₅H₁₀O₉S

Average Molecular Weight

366.3

Monoisotopic Molecular Weight

366.004553076

IUPAC Name

[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid

Traditional Name

kaempferol 3-O-sulfate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)

InChI Key

VOYLAWHADGDBIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Arylsulfate
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Pyran
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111997 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240539)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240539)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240539)

Tea

Tea products (HMDB: HMDB0240539)

Fat and oil

Olive oil (HMDB: HMDB0240539)

Fruit

Fruits (HMDB: HMDB0240539)

Vegetable

Vegetables (HMDB: HMDB0240539)

Legumes (HMDB: HMDB0240539)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240539)

Nut

Nuts (HMDB: HMDB0240539)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240539)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.87	ALOGPS
logP	1.98	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.87 m³·mol⁻¹	ChemAxon
Polarizability	32.51 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]+	180.15	30932474
DeepCCS	[M-H]-	177.792	30932474
DeepCCS	[M-2H]-	212.017	30932474
DeepCCS	[M+Na]+	187.282	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	173.5	32859911
AllCCS	[M+Na-2H]-	172.8	32859911
AllCCS	[M+HCOO]-	172.3	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.	6.07 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6899 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2670.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	451.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	261.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	588.5 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	798.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	322.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1261.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	500.3 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	1857.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	761.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.1 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	243.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-sulfate	OC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1	5906.6	Standard polar	33892256
Kaempferol 3-sulfate	OC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1	3104.1	Standard non polar	33892256
Kaempferol 3-sulfate	OC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1	3589.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3445.1	Semi standard non polar	33892256
Kaempferol 3-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C=C1)O2	3391.8	Semi standard non polar	33892256
Kaempferol 3-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C=C3)OC2=C1	3451.4	Semi standard non polar	33892256
Kaempferol 3-sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	3453.0	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3413.7	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3373.1	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3450.9	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C=C3)OC2=C1	3391.9	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	3413.6	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3456.1	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3377.2	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3366.0	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3350.0	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3362.2	Semi standard non polar	33892256
Kaempferol 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	3425.6	Semi standard non polar	33892256
Kaempferol 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	3636.5	Standard non polar	33892256
Kaempferol 3-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	3843.6	Standard polar	33892256
Kaempferol 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3733.1	Semi standard non polar	33892256
Kaempferol 3-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OS(=O)(=O)O)=C(C1=CC=C(O)C=C1)O2	3693.5	Semi standard non polar	33892256
Kaempferol 3-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C=C3)OC2=C1	3729.7	Semi standard non polar	33892256
Kaempferol 3-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C2C1=O	3735.7	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	3954.7	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	3918.0	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3971.7	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OS(=O)(=O)O)=C(C3=CC=C(O)C=C3)OC2=C1	3934.9	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	3929.6	Semi standard non polar	33892256
Kaempferol 3-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3963.7	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	4196.6	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	4113.5	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	4077.2	Semi standard non polar	33892256
Kaempferol 3-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4073.2	Semi standard non polar	33892256
Kaempferol 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	4322.0	Semi standard non polar	33892256
Kaempferol 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	4708.1	Standard non polar	33892256
Kaempferol 3-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OS(=O)(=O)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	4038.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sulfate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sulfate 10V, Positive-QTOF	splash10-014i-0009000000-3a9dc76a40fe3e35e989	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sulfate 20V, Positive-QTOF	splash10-014i-0009000000-da7dbbccc6c9abd587ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sulfate 40V, Positive-QTOF	splash10-0uxr-1914000000-6fd4623bdf51d67d0bac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sulfate 10V, Negative-QTOF	splash10-03di-0009000000-bd434f88de48ab34b5eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sulfate 20V, Negative-QTOF	splash10-03di-0309000000-4f4642e6ba656a4539ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sulfate 40V, Negative-QTOF	splash10-0hhl-2912000000-ccff91c617c0591813cb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093733

KNApSAcK ID

C00004945

Chemspider ID

24844725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259052

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

Not Available

Showing metabocard for Kaempferol 3-sulfate (HMDB0240539)

MOL for HMDB0240539 (Kaempferol 3-sulfate)

3D MOL for HMDB0240539 (Kaempferol 3-sulfate)

3D SDF for HMDB0240539 (Kaempferol 3-sulfate)

3D-SDF for HMDB0240539 (Kaempferol 3-sulfate)

PDB for HMDB0240539 (Kaempferol 3-sulfate)

3D PDB for HMDB0240539 (Kaempferol 3-sulfate)

SMILES for HMDB0240539 (Kaempferol 3-sulfate)

INCHI for HMDB0240539 (Kaempferol 3-sulfate)

Structure for HMDB0240539 (Kaempferol 3-sulfate)

3D Structure for HMDB0240539 (Kaempferol 3-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra