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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:49:24 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037572

Secondary Accession Numbers

HMDB37572

Metabolite Identification

Common Name

Kaempferol 5-glucoside

Description

Kaempferol 5-glucoside belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Kaempferol 5-glucoside is found, on average, in the highest concentration within tropical highland blackberries (Rubus adenotrichos) and blackberries (Rubus). Kaempferol 5-glucoside has also been detected, but not quantified in, green vegetables and root vegetables. This could make kaempferol 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 5-glucoside.

Structure

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


  Mrv0541 05061309522D          

 32 35  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
    0.0000    0.0000    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
   -2.8579   -2.4750    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
    0.7145   -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
   -2.1434   -2.8875    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
   -2.1434   -3.7125    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
   -1.4289   -4.1250    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
   -0.7145   -3.7125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
   -2.8579   -4.1250    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
   -1.4289   -4.9500    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
    0.0000   -4.1250    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0037572
     RDKit          3D
Kaempferol 5-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.1515    0.7726    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    0.1593    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.2626    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.0192    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.4112    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -0.3847    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    0.2646    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.2248    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953   -0.4550    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -0.4802    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -1.1229    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172   -1.0747    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.1199   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.2199   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.9844   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.0932   -2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -2.8752   -3.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.4500   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.6579   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.0895   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.5130   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2865   -1.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    1.7882   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.0436   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    3.6343   -0.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.7150   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    0.7783   -2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -0.6186   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -1.0360   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.4069    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -1.5791    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.5739   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.5179    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.8092    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    0.7521    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843    0.0199    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792   -1.6557    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -1.6061   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -2.4818   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.4228   -4.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.5597   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    1.2743    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    2.0032    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    3.7307   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    2.8290   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.5275   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    0.8215   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    1.2187   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.3574   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.8825   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    0.1430    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -1.5097    2.0356 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 12  6  1  0
 32 14  1  0
 30 21  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END


  Mrv0541 05061309522D          

 32 35  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
    0.0000    0.0000    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
   -2.8579   -2.4750    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
    0.7145   -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
   -2.1434   -2.8875    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
   -2.1434   -3.7125    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
   -1.4289   -4.1250    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
   -0.7145   -3.7125    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
   -2.8579   -4.1250    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
   -1.4289   -4.9500    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
    0.0000   -4.1250    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037572

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2

> <INCHI_KEY>
ZSDLSQASILNAAH-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9652618464482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.4582033076666667

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.463316969807611

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.333472400681939

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095635

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
107.02569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037572
     RDKit          3D
Kaempferol 5-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.1515    0.7726    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    0.1593    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.2626    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.0192    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.4112    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -0.3847    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    0.2646    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.2248    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953   -0.4550    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -0.4802    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -1.1229    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172   -1.0747    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.1199   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.2199   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.9844   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.0932   -2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -2.8752   -3.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.4500   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.6579   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.0895   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.5130   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2865   -1.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    1.7882   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.0436   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    3.6343   -0.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.7150   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    0.7783   -2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -0.6186   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -1.0360   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.4069    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -1.5791    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.5739   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.5179    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.8092    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    0.7521    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843    0.0199    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792   -1.6557    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -1.6061   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -2.4818   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.4228   -4.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.5597   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    1.2743    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    2.0032    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    3.7307   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    2.8290   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.5275   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    0.8215   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    1.2187   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.3574   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.8825   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    0.1430    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -1.5097    2.0356 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 12  6  1  0
 32 14  1  0
 30 21  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   10   12                                                       
CONECT    7   13   22                                                       
CONECT    8    1    2   20                                                  
CONECT    9    3    4   23                                                  
CONECT   10    5    6   24                                                  
CONECT   11    5   14   30                                                  
CONECT   12    6   14   31                                                  
CONECT   13    7   15   32                                                  
CONECT   14   11   12   16                                                  
CONECT   15   13   17   25                                                  
CONECT   16   14   18   26                                                  
CONECT   17   15   19   27                                                  
CONECT   18   16   20   28                                                  
CONECT   19   17   21   29                                                  
CONECT   20    8   18   30                                                  
CONECT   21   19   31   32                                                  
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   11   20                                                       
CONECT   31   12   21                                                       
CONECT   32   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037572
HETATM    1  O1  UNL     1      -0.152   0.773   1.355  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.085   0.159   0.811  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.345   0.263   1.421  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.479   1.019   2.562  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.367  -0.411   0.822  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.727  -0.385   1.354  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.110   0.265   2.477  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.445   0.225   2.876  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.395  -0.455   2.167  1.00  0.00           C  
HETATM   10  O3  UNL     1      -8.717  -0.480   2.582  1.00  0.00           O  
HETATM   11  C8  UNL     1      -7.029  -1.123   1.023  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.717  -1.075   0.644  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.146  -1.120  -0.281  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.977  -1.220  -0.853  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.820  -1.984  -2.012  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.611  -2.093  -2.611  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.530  -2.875  -3.767  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.477  -1.450  -2.082  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.392  -0.658  -0.910  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.446  -0.089  -0.479  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.500   0.513  -0.002  1.00  0.00           C  
HETATM   22  O7  UNL     1       3.110   1.286  -1.035  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.301   1.788  -0.561  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.621   3.044  -1.366  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.803   3.634  -0.974  1.00  0.00           O  
HETATM   26  C18 UNL     1       5.353   0.715  -0.818  1.00  0.00           C  
HETATM   27  O9  UNL     1       5.749   0.778  -2.155  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.657  -0.619  -0.598  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.019  -1.036  -1.746  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.623  -0.407   0.501  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.147  -1.579   1.037  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.861  -0.574  -0.330  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.744   1.518   3.015  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.451   0.809   3.088  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.749   0.752   3.784  1.00  0.00           H  
HETATM   36  H4  UNL     1      -8.984   0.020   3.436  1.00  0.00           H  
HETATM   37  H5  UNL     1      -7.779  -1.656   0.471  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.422  -1.606  -0.264  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.680  -2.482  -2.414  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.686  -2.423  -4.661  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.424  -1.560  -2.587  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.315   1.274   0.795  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.214   2.003   0.509  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.741   3.731  -1.223  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.626   2.829  -2.453  1.00  0.00           H  
HETATM   46  H14 UNL     1       6.517   3.528  -1.628  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.205   0.821  -0.151  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.614   1.219  -2.258  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.388  -1.357  -0.283  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.621  -0.883  -2.521  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.138   0.143   1.314  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.007  -1.510   2.036  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    5    5
CONECT    4   33
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   39
CONECT   16   17   18   18
CONECT   17   40
CONECT   18   19   41
CONECT   19   20   32   32
CONECT   20   21
CONECT   21   22   30   42
CONECT   22   23
CONECT   23   24   26   43
CONECT   24   25   44   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   52
END

HMDB0037572
     RDKit          3D
Kaempferol 5-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.1515    0.7726    1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    0.1593    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.2626    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.0192    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.4112    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -0.3847    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    0.2646    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    0.2248    2.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953   -0.4550    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7169   -0.4802    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -1.1229    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172   -1.0747    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.1199   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.2199   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -1.9844   -2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.0932   -2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -2.8752   -3.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -1.4500   -2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.6579   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.0895   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.5130   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.2865   -1.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    1.7882   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.0436   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    3.6343   -0.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.7150   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    0.7783   -2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -0.6186   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -1.0360   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.4069    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -1.5791    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.5739   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.5179    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    0.8092    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    0.7521    3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9843    0.0199    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792   -1.6557    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -1.6061   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -2.4818   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -2.4228   -4.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.5597   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    1.2743    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    2.0032    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    3.7307   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    2.8290   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.5275   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    0.8215   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136    1.2187   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -1.3574   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.8825   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    0.1430    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -1.5097    2.0356 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 12  6  1  0
 32 14  1  0
 30 21  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

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

Traditional Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

34157-80-7

SMILES

OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2

InChI Key

ZSDLSQASILNAAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111572 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037572)
Cytoplasm (HMDB: HMDB0037572)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037572)

Source

Exogenous

Exogenous (HMDB: HMDB0037572)

Food

Food (HMDB: HMDB0037572)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fruit

Berry

Blackberry (FooDB: FOOD00906)
Tropical highland blackberry (FooDB: FOOD00904)

Endogenous

Plant

Plant (HMDB: HMDB0037572)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037572)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.54 g/L	ALOGPS
logP	0.3	ALOGPS
logP	-0.46	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.03 m³·mol⁻¹	ChemAxon
Polarizability	42.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	204.502	31661259
DarkChem	[M-H]-	201.729	31661259
DeepCCS	[M+H]+	198.135	30932474
DeepCCS	[M-H]-	195.74	30932474
DeepCCS	[M-2H]-	228.72	30932474
DeepCCS	[M+Na]+	204.048	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.7	32859911
AllCCS	[M+HCOO]-	200.3	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.	4.72 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3421 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.77 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	170.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1621.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	85.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.5 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	341.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	621.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	613.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	334.5 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	1153.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	446.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	371.3 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	219.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 5-glucoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	5210.8	Standard polar	33892256
Kaempferol 5-glucoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4340.2	Standard non polar	33892256
Kaempferol 5-glucoside	OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4465.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 5-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4331.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4371.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C1=O	4279.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O2)C=C1	4367.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O	4344.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C1O	4339.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O	4341.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4270.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4236.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4288.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O2)C=C1	4227.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2C1=O	4189.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2C1=O	4189.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2C1=O	4202.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3O2)C=C1	4237.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3O2)C=C1	4217.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4249.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C1O	4246.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4252.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C	4266.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O[Si](C)(C)C	4247.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4200.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4258.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4248.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4247.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4255.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4243.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4265.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4127.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4098.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4077.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4092.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4152.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4165.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4142.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4097.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4107.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4102.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4112.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4104.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4125.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4062.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4085.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4109.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4117.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4129.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O)C=C3O2)C=C1	4094.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O)C=C3O2)C=C1	4057.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4107.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #29	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2C1=O	4090.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4129.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #30	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2C1=O	4097.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #31	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2C1=O	4104.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3O2)C=C1	4103.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4114.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4131.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4158.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4095.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4116.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4104.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4134.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	4090.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4119.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O	4004.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4029.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4040.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3962.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4026.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4056.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4079.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4044.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4059.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4095.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4046.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4040.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4137.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4047.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3987.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4003.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4010.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4022.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4011.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #27	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4002.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4020.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3985.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3999.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4019.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O)C=C3O2)C=C1	3990.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4020.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4009.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #34	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2C1=O	4045.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4058.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4029.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	4033.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3969.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	4014.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4046.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4067.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O	3966.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4020.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3972.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3996.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3960.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4045.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4050.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3951.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3976.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3936.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3965.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O	3939.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3946.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3972.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C	3952.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3972.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3992.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3961.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3948.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3967.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3937.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3921.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3938.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3913.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3941.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3938.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C)=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3966.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3912.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4566.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4585.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C1=O	4553.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O2)C=C1	4587.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O	4615.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C1O	4609.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O	4617.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4743.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4704.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4765.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O2)C=C1	4707.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2C1=O	4672.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2C1=O	4670.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2C1=O	4666.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3O2)C=C1	4710.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3O2)C=C1	4705.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4709.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O	4721.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4735.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4728.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O[Si](C)(C)C(C)(C)C	4707.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4681.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4733.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4732.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4718.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4722.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4722.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4720.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4881.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4745.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4739.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4733.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4811.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4820.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4797.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4799.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4812.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4769.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4877.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	4769.6	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3)OC2=C1	4814.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4761.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4882.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[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	4762.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4865.8	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4862.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O)C=C3O2)C=C1	4773.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3O2)C=C1	4766.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4774.4	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2C1=O	4719.1	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4818.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2C1=O	4742.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2C1=O	4738.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O)C=C3O2)C=C1	4799.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4813.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4816.0	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4780.9	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4818.7	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C(O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4809.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O	4784.2	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4821.5	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4814.3	Semi standard non polar	33892256
Kaempferol 5-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4806.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-8934700000-5e2b84c1d938db4c4492	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 5-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-0f72-4730119000-45f99878bd4ad902855e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 5-glucoside GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 5-glucoside GC-MS ("Kaempferol 5-glucoside,3TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 5-glucoside 10V, Positive-QTOF	splash10-000j-0190600000-e1dda94071cdc5714d8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 20V, Positive-QTOF	splash10-00kr-0190000000-283aa2cf8bb452fa3d09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 40V, Positive-QTOF	splash10-0ap0-3790000000-004fe50c612e8c6014eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 10V, Negative-QTOF	splash10-000b-1261900000-2af6aff1c8d241d9bf0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 20V, Negative-QTOF	splash10-000i-1290200000-a425cef9f0621b6966a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 40V, Negative-QTOF	splash10-05n0-3590000000-7383ae457fc45ba57334	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 10V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 20V, Positive-QTOF	splash10-0002-0000900000-9397833028e2969baedb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 40V, Positive-QTOF	splash10-014i-2109400000-be39e1668b88df22b657	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 10V, Negative-QTOF	splash10-0002-0000900000-858c65bd057601f936f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 20V, Negative-QTOF	splash10-0002-0004900000-a50dd98cc423bc767c90	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 5-glucoside 40V, Negative-QTOF	splash10-0295-5494400000-8c0201e491985e93b909	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016663

KNApSAcK ID

C00005143

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978064

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 5-glucoside (HMDB0037572)

MOL for HMDB0037572 (Kaempferol 5-glucoside)

3D MOL for HMDB0037572 (Kaempferol 5-glucoside)

3D SDF for HMDB0037572 (Kaempferol 5-glucoside)

3D-SDF for HMDB0037572 (Kaempferol 5-glucoside)

PDB for HMDB0037572 (Kaempferol 5-glucoside)

3D PDB for HMDB0037572 (Kaempferol 5-glucoside)

SMILES for HMDB0037572 (Kaempferol 5-glucoside)

INCHI for HMDB0037572 (Kaempferol 5-glucoside)

Structure for HMDB0037572 (Kaempferol 5-glucoside)

3D Structure for HMDB0037572 (Kaempferol 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra