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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:00:06 UTC

Update Date

2021-09-23 04:00:07 UTC

HMDB ID

HMDB0301960

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)

Description

Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is considered to be a flavonoid lipid molecule. Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) can be found in leek, which makes kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1652309232106002D          

 68 73  0  0  1  0            999 V2000
    1.4289   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 H   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
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   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
    0.7145   -4.5375    0.0000 H   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   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   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   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
    0.0000    0.0000    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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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    0.8250    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
   -1.4289   -3.3000    0.0000 H   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
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 33 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 22 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  1  0  0  0
 19 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 59 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  1  0  0  0
 63 66  1  0  0  0  0
 17 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  6  0  0  0
M  END

HMDB0301960
     RDKit          3D
Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)
 94 99  0  0  0  0  0  0  0  0999 V2000
    6.0343    4.3742   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    4.7887   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    4.1304   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.9733   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    2.2733    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    1.0803    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.5312   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.6700    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -1.1154    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.3997   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.5543    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -2.6757    0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8719   -1.6223    1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.3439    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3450    0.0367   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.3472   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -0.6171   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.0930   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    0.0124   -0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7557    0.4384   -0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741    0.6107   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    1.7137   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    2.8511    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    3.1914    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    4.2308    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    4.9757    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    6.0198    2.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    4.6370    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    3.6056    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.7620   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    0.8671   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1884    1.0255   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0509    0.0721   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    0.2814   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5373   -1.0617   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596   -1.2254   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528   -2.3800   -2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -0.2745   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.4128   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.4477   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.4189    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -2.2980   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.6706    1.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4303   -2.9408    1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -3.7286    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -4.9280    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -5.6296    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -6.8622    1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -4.9229   -0.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5963   -6.0075   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -3.7172   -0.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8745   -3.9030   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    2.7779    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    3.9234    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    4.6094   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    5.7752   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    5.0640   -4.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    4.3457   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    3.3712   -3.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5998   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    0.6075    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.9720   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -2.7835    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -3.0306   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.0711   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.8242    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.3052   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.5584   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.0978   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.6039    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    2.6802   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    4.4814    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    6.9608    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    5.2229    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.3385    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5536    1.9457   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9590    0.7486   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398   -1.8062   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -3.0749   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.4526    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -2.9041   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -0.9546    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.0840    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -5.5600    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -5.7917    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -5.0165    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -6.9768    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56 94  1  0
M  END

  Mrv1652309232106002D          

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 66 68  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301960

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1

> <INCHI_KEY>
YVMXOWMAJXNETB-PPFWDYGCSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.45699770037223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.9605485106666675

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865498533775673

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372209519964098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491073410268156

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
187.71969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301960
     RDKit          3D
Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)
 94 99  0  0  0  0  0  0  0  0999 V2000
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    7.3691    4.1304   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.9733   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    2.2733    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    1.0803    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.5312   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.6700    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -1.1154    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.3997   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.5543    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9186    2.8511    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8003    0.8671   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1884    1.0255   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0509    0.0721   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    0.2814   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5373   -1.0617   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596   -1.2254   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9208   -0.4128   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.4477   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.4189    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -2.2980   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8611   -4.9280    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -5.6296    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -6.8622    1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5963   -6.0075   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -3.7172   -0.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8745   -3.9030   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    2.7779    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    3.9234    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    4.6094   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    5.7752   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    5.0640   -4.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    4.3457   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    3.3712   -3.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5998   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    0.6075    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.9720   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1115   -3.0306   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.0711   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.8242    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7340    0.5584   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6480    0.6039    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    2.6802   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    4.4814    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    6.9608    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    5.2229    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.3385    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5536    1.9457   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9590    0.7486   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398   -1.8062   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -3.0749   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.4526    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -2.9041   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -0.9546    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.0840    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -5.5600    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -5.7917    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -5.0165    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -6.9768    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -5.1994   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -6.5535   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -3.3493   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -4.7377   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434    2.2566    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    4.3113    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    6.0652   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
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  8 10  1  0
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 56 94  1  0
M  END

HEADER    PROTEIN                                 23-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-21         0                                  
HETATM    1  H   UNK     0       2.667 -13.860   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -0.000 -16.940   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   61  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   68  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   66                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   58                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   55                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   31   52                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   32   44                                                  
CONECT   44   43                                                            
CONECT   45   33   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   29   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   22   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   19   59                                                       
CONECT   59   58   60   61   63                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   59   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   17   67   68                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

COMPND    HMDB0301960
HETATM    1  C1  UNL     1       6.034   4.374  -3.368  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.038   4.789  -2.470  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.369   4.130  -1.304  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.663   2.973  -0.965  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.958   2.273   0.189  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.232   1.080   0.575  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.229   0.531  -0.083  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.629  -0.670   0.468  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.107  -1.115   1.563  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.590  -1.400  -0.054  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.067  -2.554   0.550  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.612  -2.676   0.683  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.872  -1.622   1.139  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.239  -1.344   0.400  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.345   0.037  -0.191  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.770   0.347  -1.159  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.844  -0.617  -2.173  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.553   0.093  -0.918  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.680   0.012  -0.145  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.756   0.438  -0.857  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.074   0.611  -0.744  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.650   1.714  -0.176  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.919   2.851   0.400  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.641   3.191   0.147  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.960   4.231   0.787  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.633   4.976   1.752  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.051   6.020   2.440  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.949   4.637   2.020  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.587   3.606   1.369  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.985   1.762  -0.133  1.00  0.00           O  
HETATM   31  C22 UNL     1      -7.800   0.867  -0.576  1.00  0.00           C  
HETATM   32  C23 UNL     1      -9.188   1.026  -0.485  1.00  0.00           C  
HETATM   33  C24 UNL     1     -10.051   0.072  -0.963  1.00  0.00           C  
HETATM   34  O10 UNL     1     -11.432   0.281  -0.849  1.00  0.00           O  
HETATM   35  C25 UNL     1      -9.537  -1.062  -1.543  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.160  -1.225  -1.635  1.00  0.00           C  
HETATM   37  O11 UNL     1      -7.653  -2.380  -2.223  1.00  0.00           O  
HETATM   38  C27 UNL     1      -7.272  -0.274  -1.160  1.00  0.00           C  
HETATM   39  C28 UNL     1      -5.921  -0.413  -1.249  1.00  0.00           C  
HETATM   40  O12 UNL     1      -5.442  -1.448  -1.778  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.751  -1.419   0.405  1.00  0.00           C  
HETATM   42  O13 UNL     1      -2.785  -2.298  -0.644  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.480  -1.671   1.210  1.00  0.00           C  
HETATM   44  O14 UNL     1      -1.430  -2.941   1.739  1.00  0.00           O  
HETATM   45  O15 UNL     1       1.394  -3.729   1.600  1.00  0.00           O  
HETATM   46  C31 UNL     1       1.861  -4.928   1.141  1.00  0.00           C  
HETATM   47  C32 UNL     1       2.546  -5.630   2.302  1.00  0.00           C  
HETATM   48  O16 UNL     1       3.040  -6.862   1.912  1.00  0.00           O  
HETATM   49  C33 UNL     1       2.680  -4.923  -0.094  1.00  0.00           C  
HETATM   50  O17 UNL     1       3.596  -6.007  -0.000  1.00  0.00           O  
HETATM   51  C34 UNL     1       3.506  -3.717  -0.363  1.00  0.00           C  
HETATM   52  O18 UNL     1       4.874  -3.903  -0.302  1.00  0.00           O  
HETATM   53  C35 UNL     1       7.965   2.778   0.962  1.00  0.00           C  
HETATM   54  C36 UNL     1       8.688   3.923   0.659  1.00  0.00           C  
HETATM   55  C37 UNL     1       8.371   4.609  -0.510  1.00  0.00           C  
HETATM   56  O19 UNL     1       9.078   5.775  -0.859  1.00  0.00           O  
HETATM   57  H1  UNL     1       6.034   5.064  -4.240  1.00  0.00           H  
HETATM   58  H2  UNL     1       5.017   4.346  -2.954  1.00  0.00           H  
HETATM   59  H3  UNL     1       6.309   3.371  -3.820  1.00  0.00           H  
HETATM   60  H4  UNL     1       5.883   2.600  -1.578  1.00  0.00           H  
HETATM   61  H5  UNL     1       6.576   0.607   1.518  1.00  0.00           H  
HETATM   62  H6  UNL     1       4.872   0.972  -1.009  1.00  0.00           H  
HETATM   63  H7  UNL     1       3.566  -2.783   1.524  1.00  0.00           H  
HETATM   64  H8  UNL     1       1.112  -3.031  -0.267  1.00  0.00           H  
HETATM   65  H9  UNL     1      -0.252  -2.071  -0.461  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.426   0.824   0.597  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.542   1.305  -1.733  1.00  0.00           H  
HETATM   68  H12 UNL     1       1.734   0.558  -0.665  1.00  0.00           H  
HETATM   69  H13 UNL     1       1.734  -1.098  -2.148  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.648   0.604   0.824  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.068   2.680  -0.609  1.00  0.00           H  
HETATM   72  H16 UNL     1      -1.934   4.481   0.568  1.00  0.00           H  
HETATM   73  H17 UNL     1      -3.110   6.961   2.067  1.00  0.00           H  
HETATM   74  H18 UNL     1      -5.460   5.223   2.778  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.616   3.339   1.582  1.00  0.00           H  
HETATM   76  H20 UNL     1      -9.554   1.946  -0.017  1.00  0.00           H  
HETATM   77  H21 UNL     1     -11.959   0.749  -1.581  1.00  0.00           H  
HETATM   78  H22 UNL     1     -10.240  -1.806  -1.920  1.00  0.00           H  
HETATM   79  H23 UNL     1      -8.291  -3.075  -2.573  1.00  0.00           H  
HETATM   80  H24 UNL     1      -3.633  -1.453   1.073  1.00  0.00           H  
HETATM   81  H25 UNL     1      -2.011  -2.904  -0.616  1.00  0.00           H  
HETATM   82  H26 UNL     1      -1.517  -0.955   2.054  1.00  0.00           H  
HETATM   83  H27 UNL     1      -2.062  -3.084   2.482  1.00  0.00           H  
HETATM   84  H28 UNL     1       0.942  -5.560   0.947  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.837  -5.792   3.144  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.368  -5.017   2.738  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.024  -6.977   2.110  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.023  -5.199  -0.959  1.00  0.00           H  
HETATM   89  H33 UNL     1       3.597  -6.553  -0.826  1.00  0.00           H  
HETATM   90  H34 UNL     1       3.261  -3.349  -1.397  1.00  0.00           H  
HETATM   91  H35 UNL     1       5.134  -4.738  -0.777  1.00  0.00           H  
HETATM   92  H36 UNL     1       8.243   2.257   1.895  1.00  0.00           H  
HETATM   93  H37 UNL     1       9.478   4.311   1.262  1.00  0.00           H  
HETATM   94  H38 UNL     1       9.804   6.065  -0.228  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6   53   53
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   51   63
CONECT   12   13   45   64
CONECT   13   14
CONECT   14   15   43   65
CONECT   15   16   18   66
CONECT   16   17   67   68
CONECT   17   69
CONECT   18   19
CONECT   19   20   41   70
CONECT   20   21
CONECT   21   22   22   39
CONECT   22   23   30
CONECT   23   24   24   29
CONECT   24   25   71
CONECT   25   26   26   72
CONECT   26   27   28
CONECT   27   73
CONECT   28   29   29   74
CONECT   29   75
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   76
CONECT   33   34   35   35
CONECT   34   77
CONECT   35   36   78
CONECT   36   37   38   38
CONECT   37   79
CONECT   38   39
CONECT   39   40   40
CONECT   41   42   43   80
CONECT   42   81
CONECT   43   44   82
CONECT   44   83
CONECT   45   46
CONECT   46   47   49   84
CONECT   47   48   85   86
CONECT   48   87
CONECT   49   50   51   88
CONECT   50   89
CONECT   51   52   90
CONECT   52   91
CONECT   53   54   92
CONECT   54   55   55   93
CONECT   55   56
CONECT   56   94
END

HMDB0301960
     RDKit          3D
Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)
 94 99  0  0  0  0  0  0  0  0999 V2000
    6.0343    4.3742   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378    4.7887   -2.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    4.1304   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.9733   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    2.2733    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    1.0803    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.5312   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.6700    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -1.1154    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -1.3997   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.5543    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -2.6757    0.6830 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8719   -1.6223    1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.3439    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3450    0.0367   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    0.3472   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -0.6171   -2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.0930   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    0.0124   -0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7557    0.4384   -0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741    0.6107   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6502    1.7137   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    2.8511    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    3.1914    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    4.2308    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    4.9757    1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    6.0198    2.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    4.6370    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    3.6056    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    1.7620   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    0.8671   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1884    1.0255   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0509    0.0721   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    0.2814   -0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5373   -1.0617   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596   -1.2254   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528   -2.3800   -2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -0.2745   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.4128   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423   -1.4477   -1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.4189    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -2.2980   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.6706    1.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4303   -2.9408    1.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -3.7286    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -4.9280    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -5.6296    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -6.8622    1.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -4.9229   -0.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5963   -6.0075   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -3.7172   -0.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8745   -3.9030   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655    2.7779    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    3.9234    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    4.6094   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    5.7752   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    5.0640   -4.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    4.3457   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    3.3712   -3.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5998   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    0.6075    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.9720   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -2.7835    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -3.0306   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.0711   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    0.8242    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.3052   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.5584   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.0978   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.6039    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    2.6802   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    4.4814    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    6.9608    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    5.2229    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6164    3.3385    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5536    1.9457   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9590    0.7486   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2398   -1.8062   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -3.0749   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.4526    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -2.9041   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -0.9546    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.0840    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -5.5600    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -5.7917    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -5.0165    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -6.9768    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -5.1994   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -6.5535   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -3.3493   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -4.7377   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434    2.2566    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    4.3113    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    6.0652   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 19 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55  3  1  0
 51 11  1  0
 43 14  1  0
 39 21  1  0
 29 23  1  0
 38 31  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  6 61  1  0
  7 62  1  0
 11 63  1  0
 12 64  1  6
 14 65  1  6
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  1
 24 71  1  0
 25 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 37 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  1
 44 83  1  0
 46 84  1  0
 47 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  6
 50 89  1  0
 51 90  1  6
 52 91  1  0
 53 92  1  0
 54 93  1  0
 56 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₇H₃₈O₁₉

Average Molecular Weight

786.692

Monoisotopic Molecular Weight

786.200729004

IUPAC Name

(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1

InChI Key

YVMXOWMAJXNETB-PPFWDYGCSA-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
1-benzopyran
Benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301960)

Food

Vegetable

Onion-family vegetable

Leek (FooDB: FOOD00007)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.52	ALOGPS
logP	0.96	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.72 m³·mol⁻¹	ChemAxon
Polarizability	76.46 Å³	ChemAxon
Number of Rings	6	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
AllCCS	[M+H]+	261.089	32859911
AllCCS	[M+H-H2O]+	260.932	32859911
AllCCS	[M+Na]+	261.207	32859911
AllCCS	[M+NH4]+	261.188	32859911
AllCCS	[M-H]-	256.306	32859911
AllCCS	[M+Na-2H]-	260.322	32859911
AllCCS	[M+HCOO]-	264.813	32859911
DeepCCS	[M+H]+	255.493	30932474
DeepCCS	[M-H]-	253.769	30932474
DeepCCS	[M-2H]-	287.849	30932474
DeepCCS	[M+Na]+	261.822	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) 10V, Positive-QTOF	splash10-000i-0090000200-068ce0fd49631927fd7e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) 20V, Positive-QTOF	splash10-000i-0090000900-a4b4f089b6d37ce09937	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) 10V, Negative-QTOF	splash10-000i-0000000900-4b3d7f06301bd8ac1404	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) 20V, Negative-QTOF	splash10-000i-0050000900-44231ee214a9f5ade1df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) 40V, Negative-QTOF	splash10-001r-0090000000-3fe821927d9d15942002	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

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

162945676

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) (HMDB0301960)

MOL for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D MOL for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D SDF for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D-SDF for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

PDB for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D PDB for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

SMILES for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

INCHI for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

Structure for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

3D Structure for HMDB0301960 (Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra