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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:34 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035466

Secondary Accession Numbers

HMDB35466

Metabolite Identification

Common Name

Kaempferol 3-(6-acetylgalactoside)

Description

Kaempferol 3-(6-acetylgalactoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(6-acetylgalactoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-(6-acetylgalactoside) has been detected, but not quantified in, a few different foods, such as green vegetables, herbs and spices, and tea. This could make kaempferol 3-(6-acetylgalactoside) a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308292D          

 35 38  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    2.1434   -3.7125    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   -4.1250    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  2  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 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24  9  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0035466
     RDKit          3D
Kaempferol 3-(6-acetylgalactoside)
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.5760    1.6598    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.2686    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    1.6780    2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.4474    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.1103    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.7890    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.1529    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.8622   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.0170   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7572   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    0.3520   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -0.9211   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -1.7307   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -2.9732   -2.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -3.3977   -2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -4.6368   -2.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.5759   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -1.3725   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.1652   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.3291    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    3.0989    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.3184    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    5.0475    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    4.7881    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    4.0439    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    4.5369    0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    2.7967    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.0113   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.4122   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -2.2087   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -3.2237   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.6403   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -4.0331   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -2.1408    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -2.0324    0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.7655    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    2.3368    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.1733    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3269    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    1.0681    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -0.9075    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.9393    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.4280   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -3.5741   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -4.6212   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125   -2.9113   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -0.7286   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.6547    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    5.9549    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    5.7624    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    5.4531    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.2085   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.5549    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.3084   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -4.4285    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -2.8520    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -2.4929    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 28 10  1  0
 18 12  1  0
 27 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END


  Mrv0541 05061308292D          

 35 38  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    2.1434   -3.7125    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   -4.1250    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  2  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 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24  9  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035466

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3

> <INCHI_KEY>
AKENCGNASJPQNR-UHFFFAOYSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.4136

> <EXACT_MASS>
490.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63830374786924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.5998554359999999

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440204884588642

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890157533731

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999994

> <JCHEM_REFRACTIVITY>
116.44609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035466
     RDKit          3D
Kaempferol 3-(6-acetylgalactoside)
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.5760    1.6598    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.2686    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    1.6780    2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.4474    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.1103    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.7890    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.1529    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.8622   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.0170   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7572   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    0.3520   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -0.9211   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -1.7307   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -2.9732   -2.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -3.3977   -2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -4.6368   -2.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.5759   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -1.3725   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.1652   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.3291    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    3.0989    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.3184    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    5.0475    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    4.7881    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    4.0439    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    4.5369    0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    2.7967    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.0113   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.4122   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -2.2087   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -3.2237   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.6403   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -4.0331   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -2.1408    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -2.0324    0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.7655    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    2.3368    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.1733    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3269    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    1.0681    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -0.9075    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.9393    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.4280   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -3.5741   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -4.6212   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125   -2.9113   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -0.7286   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.6547    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    5.9549    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    5.7624    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    5.4531    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.2085   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.5549    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.3084   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -4.4285    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -2.8520    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -2.4929    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 28 10  1  0
 18 12  1  0
 27 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  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       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   14                                                       
CONECT    8   15   32                                                       
CONECT    9    1   24   32                                                  
CONECT   10    2    3   21                                                  
CONECT   11    4    5   25                                                  
CONECT   12    6    7   26                                                  
CONECT   13    6   16   27                                                  
CONECT   14    7   16   33                                                  
CONECT   15    8   17   34                                                  
CONECT   16   13   14   18                                                  
CONECT   17   15   19   28                                                  
CONECT   18   16   22   29                                                  
CONECT   19   17   20   30                                                  
CONECT   20   19   23   31                                                  
CONECT   21   10   22   33                                                  
CONECT   22   18   21   35                                                  
CONECT   23   20   34   35                                                  
CONECT   24    9                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    8    9                                                       
CONECT   33   14   21                                                       
CONECT   34   15   23                                                       
CONECT   35   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0035466
HETATM    1  C1  UNL     1       6.576   1.660   0.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.339   1.269   1.740  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.147   1.678   2.913  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.380   0.447   1.171  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.247   0.110   1.917  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.294  -0.789   1.164  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.869  -0.153   0.022  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.684  -0.862  -0.364  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.006  -0.017  -1.275  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.085   0.757  -0.839  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.379   0.352  -0.919  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.841  -0.921  -1.474  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.078  -1.731  -2.240  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.573  -2.973  -2.693  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.835  -3.398  -2.376  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.298  -4.637  -2.841  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.617  -2.576  -1.597  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.129  -1.373  -1.161  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.321   1.165  -0.459  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.135   2.329   0.067  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.218   3.099   0.519  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.015   4.318   1.069  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.118   5.048   1.503  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.723   4.788   1.175  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.638   4.044   0.735  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.337   4.537   0.851  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.836   2.797   0.172  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.814   2.011  -0.280  1.00  0.00           C  
HETATM   29  O9  UNL     1       0.368   2.412  -0.196  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.045  -2.209  -0.873  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.177  -3.224  -0.462  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.437  -2.640  -0.445  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.479  -4.033  -0.466  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.849  -2.141   0.894  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.256  -2.032   0.989  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.150   0.765   0.668  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.170   2.337   1.606  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.235   2.173   0.045  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.531  -0.327   2.901  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.686   1.068   2.104  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.396  -0.908   1.839  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.133  -0.939   0.593  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.092  -1.428  -2.547  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.910  -3.574  -3.302  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.769  -4.621  -3.741  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.613  -2.911  -1.348  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.746  -0.729  -0.549  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.218   2.655   0.399  1.00  0.00           H  
HETATM   49  H14 UNL     1      -5.050   5.955   1.920  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.586   5.762   1.617  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.200   5.453   1.266  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.064  -2.209  -1.991  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.466  -3.555   0.427  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.200  -2.308  -1.203  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.725  -4.428   0.393  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.569  -2.852   1.722  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.706  -2.493   0.261  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   40
CONECT    6    7   34   41
CONECT    7    8
CONECT    8    9   30   42
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   17
CONECT   16   45
CONECT   17   18   18   46
CONECT   18   47
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   48
CONECT   22   23   24   24
CONECT   23   49
CONECT   24   25   50
CONECT   25   26   27   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   56
CONECT   35   57
END

HMDB0035466
     RDKit          3D
Kaempferol 3-(6-acetylgalactoside)
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.5760    1.6598    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.2686    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    1.6780    2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.4474    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    0.1103    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.7890    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.1529    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.8622   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.0170   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7572   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    0.3520   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -0.9211   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -1.7307   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -2.9732   -2.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -3.3977   -2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -4.6368   -2.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.5759   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -1.3725   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.1652   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    2.3291    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    3.0989    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.3184    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    5.0475    1.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    4.7881    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    4.0439    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369    4.5369    0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    2.7967    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.0113   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.4122   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -2.2087   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -3.2237   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -2.6403   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -4.0331   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -2.1408    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -2.0324    0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.7655    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    2.3368    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.1733    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.3269    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    1.0681    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963   -0.9075    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -0.9393    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.4280   -2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -3.5741   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -4.6212   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125   -2.9113   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458   -0.7286   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177    2.6547    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    5.9549    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    5.7624    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    5.4531    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.2085   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -3.5549    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.3084   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -4.4285    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -2.8520    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   -2.4929    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 28 10  1  0
 18 12  1  0
 27 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₂

Average Molecular Weight

490.4136

Monoisotopic Molecular Weight

490.111126168

IUPAC Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Traditional Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3

InChI Key

AKENCGNASJPQNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035466)
Cytoplasm (HMDB: HMDB0035466)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035466)

Source

Exogenous

Exogenous (HMDB: HMDB0035466)

Food

Food (HMDB: HMDB0035466)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0035466)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035466)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	1.46	ALOGPS
logP	0.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.45 m³·mol⁻¹	ChemAxon
Polarizability	46.64 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.415	30932474
DeepCCS	[M-H]-	201.019	30932474
DeepCCS	[M-2H]-	233.903	30932474
DeepCCS	[M+Na]+	209.327	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	208.9	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.6	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	209.7	32859911
AllCCS	[M+HCOO]-	210.7	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.	5.12 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1362 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	76.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2114.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	115.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	418.0 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	401.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	297.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	430.7 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	1471.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.8 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	188.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(6-acetylgalactoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6252.8	Standard polar	33892256
Kaempferol 3-(6-acetylgalactoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4178.3	Standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4608.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(6-acetylgalactoside),1TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4399.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4363.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4384.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4379.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4367.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4363.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4275.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4288.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4256.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4277.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4322.3	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4340.3	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4323.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4249.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4294.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4268.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4283.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4250.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4273.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4250.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4262.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4168.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4218.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4183.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4120.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4164.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4209.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4243.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4201.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4224.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4248.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4221.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4204.0	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4295.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4149.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4185.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4179.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4126.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4154.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4226.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4256.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4107.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4198.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4115.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4140.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4108.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4178.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4208.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4112.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4101.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4138.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4160.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4130.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4092.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4116.3	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),4TMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4086.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),5TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4075.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),5TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4100.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),5TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4085.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),5TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4125.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),5TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4064.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),5TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4105.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4620.3	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4594.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4618.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4644.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4634.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),1TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4634.3	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4748.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4732.0	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4713.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4721.0	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4750.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4770.0	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4752.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4704.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4738.8	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4722.0	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4728.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4708.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4709.0	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4690.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),2TBDMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4699.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4857.3	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4824.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4818.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4816.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #13	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4814.5	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4802.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4832.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4797.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4842.2	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4864.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4833.1	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4848.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4886.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4847.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4841.9	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4798.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4804.4	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4797.6	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4831.7	Semi standard non polar	33892256
Kaempferol 3-(6-acetylgalactoside),3TBDMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4857.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6-acetylgalactoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9311600000-8ae74cf4101c627bd398	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6-acetylgalactoside) GC-MS (2 TMS) - 70eV, Positive	splash10-066r-9520046000-ec29879cb85c11ed9c19	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 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-(6-acetylgalactoside) 10V, Positive-QTOF	splash10-000i-1090800000-4c26e7af0b72a7eee240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 20V, Positive-QTOF	splash10-000i-0090100000-6f150d71e12a5ba345a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 40V, Positive-QTOF	splash10-000i-4590000000-e421fa418d25cb090aed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 10V, Negative-QTOF	splash10-052r-9141600000-4a631cf78bfdd71cc343	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 20V, Negative-QTOF	splash10-0a4r-9070100000-874343d6cbfc1cd97d82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 40V, Negative-QTOF	splash10-0a4r-8490000000-8c53de09876d83985ea6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 10V, Negative-QTOF	splash10-000i-0000900000-c75c2c8538062e640b41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 20V, Negative-QTOF	splash10-000i-0300900000-bd07bdc351945bed289b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 40V, Negative-QTOF	splash10-0ktu-2910200000-6cc12c2445f3caf99855	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 10V, Positive-QTOF	splash10-0006-0000900000-aedf4f8aa0acdf6cb052	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 20V, Positive-QTOF	splash10-0006-0000900000-ff8327e825addbc14391	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(6-acetylgalactoside) 40V, Positive-QTOF	splash10-0udl-1901400000-770ba87e880319fcc047	2021-09-22	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

FDB014151

KNApSAcK ID

Not Available

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

74978029

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

Kaempferol 3-(6-acetylgalactoside) → 6-{4-[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Kaempferol 3-(6-acetylgalactoside) → 6-{[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Kaempferol 3-(6-acetylgalactoside) → 6-{[3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Kaempferol 3-(6-acetylgalactoside) (HMDB0035466)

MOL for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

3D MOL for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

3D SDF for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

3D-SDF for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

PDB for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

3D PDB for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

SMILES for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

INCHI for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

Structure for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

3D Structure for HMDB0035466 (Kaempferol 3-(6-acetylgalactoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions