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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:59:11 UTC

Update Date

2021-09-23 03:59:11 UTC

HMDB ID

HMDB0301958

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside

Description

Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-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-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside can be found in tea, which makes kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513222D          

 67 72  0  0  1  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -2.1434   -7.8375    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
   -2.1434   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  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   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  1  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
    0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  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   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
   -1.4289   -9.9000    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
    0.0000   -9.0750    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   -6.6000    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
    0.0000   -4.9500    0.0000 O   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
    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
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 H   0  0  0  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
    2.1434   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 H   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
    3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 H   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
    0.0000   -5.7750    0.0000 H   0  0  0  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
    0.0000   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 12  1  0  0  0  0
 29 20  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31 27  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 19 37  1  1  0  0  0
 20 38  1  1  0  0  0
 21 39  1  6  0  0  0
 40 22  2  0  0  0  0
 41 23  1  0  0  0  0
 24 42  1  6  0  0  0
 25 43  1  1  0  0  0
 44 26  1  0  0  0  0
 27 45  1  1  0  0  0
 46  9  1  0  0  0  0
 31 46  1  1  0  0  0
 47 11  1  0  0  0  0
 47 31  1  0  0  0  0
 48 10  1  0  0  0  0
 48 32  1  0  0  0  0
 49 16  1  0  0  0  0
 49 28  1  0  0  0  0
 50 17  1  0  0  0  0
 50 33  1  0  0  0  0
 51 29  1  0  0  0  0
 32 51  1  1  0  0  0
 52 30  1  0  0  0  0
 33 52  1  1  0  0  0
 53 10  1  0  0  0  0
 54 11  1  0  0  0  0
 55 17  1  0  0  0  0
 19 56  1  6  0  0  0
 20 57  1  6  0  0  0
 21 58  1  1  0  0  0
 59 23  1  0  0  0  0
 24 60  1  6  0  0  0
 25 61  1  6  0  0  0
 62 26  1  0  0  0  0
 27 63  1  6  0  0  0
 64 29  1  0  0  0  0
 31 65  1  6  0  0  0
 32 66  1  6  0  0  0
 33 67  1  6  0  0  0
M  END

HMDB0301958
     RDKit          3D
Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   -2.9812   -3.7170   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -2.6811    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -2.2473    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.2182    1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9703   -1.7227    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.2864    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -1.8048    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.3787    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.7453    1.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0247   -0.7808    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3255    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.7890    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6251    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    1.6522    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.4884    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.3375   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    4.1706   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    3.3224   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.5009   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    1.1240   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    0.4503   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    0.8808   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    0.1516   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534    0.5569   -2.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -0.9847   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.4478    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -2.5574    0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.7001    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -1.1024    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -2.1151    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -3.1284    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -3.1731    3.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -3.9150    1.4865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2724   -5.2599    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.3103    2.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0877   -3.9240    2.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.2676   -0.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6911   -0.5969   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.2228   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.7724   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.7103   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2739    1.5305   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.3556   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6075    1.8818   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    3.7561   -1.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7376    3.9593   -2.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    3.8926   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    5.2631   -1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    3.1327   -0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3846    3.3050   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.6029   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6979   -1.7749   -2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -4.4263   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -4.3177    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -3.2609   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.2235    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.6137    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.5554    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.1766    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.3148    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.8061    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.0264    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.4741    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.9410   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    3.9942   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.5231   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    1.7771   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045    1.1771   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256   -1.5851   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -3.1206    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -3.6159    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -2.3310    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.6967    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -5.4573    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -3.5448    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -4.0603    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.7402    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -0.1893   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -0.1220    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    1.4923    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    2.3750    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4815    1.8768   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249    2.5505   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7904    0.8465   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    4.5455   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225    4.0552   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    3.6488   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    5.8186   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533007131513222D          

 67 72  0  0  1  0            999 V2000
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 33 67  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301958

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(C)O[C@@]([H])(OC2([H])[C@@]([H])(O)C([H])(C)O[C@@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]2([H])O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10?,11?,17?,19-,20-,21+,23?,24-,25-,26?,27-,29?,31+,32-,33-/m0/s1

> <INCHI_KEY>
UYVBMGULWGRDQT-XRCHGPKSSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.25417116386072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.2891213323333326

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869677191640991

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37234753016903

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054946406606

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
169.0338000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301958
     RDKit          3D
Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   -2.9812   -3.7170   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -2.6811    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -2.2473    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.2182    1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9703   -1.7227    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.2864    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -1.8048    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.3787    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.7453    1.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0247   -0.7808    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3255    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.7890    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6251    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    1.6522    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.4884    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6975    2.5009   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    1.1240   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2051    0.8808   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    0.1516   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534    0.5569   -2.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -0.9847   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6097   -2.5574    0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.7001    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -1.1024    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -2.1151    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -3.1284    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -3.1731    3.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -3.9150    1.4865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2724   -5.2599    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.3103    2.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0877   -3.9240    2.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.2676   -0.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6911   -0.5969   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.2228   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.7724   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.7103   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2739    1.5305   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.3556   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6075    1.8818   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    3.7561   -1.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7376    3.9593   -2.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    3.8926   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    5.2631   -1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    3.1327   -0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3846    3.3050   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.6029   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6979   -1.7749   -2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -4.4263   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -4.3177    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -3.2609   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.2235    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.6137    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.5554    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.1766    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.3148    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.8061    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.0264    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.4741    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.9410   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    3.9942   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.5231   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    1.7771   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045    1.1771   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256   -1.5851   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -3.1206    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -3.6159    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -2.3310    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.6967    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -5.4573    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -3.5448    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -4.0603    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.7402    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -0.1893   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -0.1220    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    1.4923    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    2.3750    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4815    1.8768   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249    2.5505   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7904    0.8465   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    4.5455   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225    4.0552   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    3.6488   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    5.8186   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    3.6430    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    4.2555   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -1.6165   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -2.3443   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 39 51  1  0
 51 52  1  0
 51  2  1  0
 35  7  1  0
 49 41  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  1
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  6
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  1
 36 76  1  0
 37 77  1  1
 38 78  1  0
 39 79  1  0
 41 80  1  1
 43 81  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
 45 85  1  1
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  1
 50 90  1  0
 51 91  1  6
 52 92  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.334 -17.710   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   15                                                       
CONECT    8   14   16                                                       
CONECT    9   17   46                                                       
CONECT   10    1   19   48   53                                             
CONECT   11    2   20   47   54                                             
CONECT   12    3    4   28                                                  
CONECT   13    5    6   34                                                  
CONECT   14    7    8   35                                                  
CONECT   15    7   18   36                                                  
CONECT   16    8   18   49                                                  
CONECT   17    9   21   50   55                                             
CONECT   18   15   16   22                                                  
CONECT   19   10   23   37   56                                             
CONECT   20   11   29   38   57                                             
CONECT   21   17   24   39   58                                             
CONECT   22   18   30   40                                                  
CONECT   23   19   25   41   59                                             
CONECT   24   21   26   42   60                                             
CONECT   25   23   32   43   61                                             
CONECT   26   24   33   44   62                                             
CONECT   27   29   31   45   63                                             
CONECT   28   12   30   49                                                  
CONECT   29   20   27   51   64                                             
CONECT   30   22   28   52                                                  
CONECT   31   27   46   47   65                                             
CONECT   32   25   48   51   66                                             
CONECT   33   26   50   52   67                                             
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46    9   31                                                       
CONECT   47   11   31                                                       
CONECT   48   10   32                                                       
CONECT   49   16   28                                                       
CONECT   50   17   33                                                       
CONECT   51   29   32                                                       
CONECT   52   30   33                                                       
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0301958
HETATM    1  C1  UNL     1      -2.981  -3.717  -0.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.804  -2.681   0.107  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.161  -2.247   1.219  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.268  -1.218   1.125  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.970  -1.723   1.134  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.315  -1.286   2.254  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.100  -1.805   2.362  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.796  -1.379   1.245  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.106  -1.745   1.159  1.00  0.00           C  
HETATM   10  O4  UNL     1       4.025  -0.781   1.715  1.00  0.00           O  
HETATM   11  C7  UNL     1       5.054  -0.325   0.941  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.949   0.789   0.188  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.774   1.625   0.121  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.711   1.652   0.950  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.611   2.488   0.726  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.543   3.337  -0.354  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.457   4.171  -0.586  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.619   3.322  -1.207  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.698   2.501  -0.986  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.018   1.124  -0.539  1.00  0.00           O  
HETATM   21  C15 UNL     1       7.135   0.450  -0.558  1.00  0.00           C  
HETATM   22  C16 UNL     1       8.205   0.881  -1.355  1.00  0.00           C  
HETATM   23  C17 UNL     1       9.372   0.152  -1.356  1.00  0.00           C  
HETATM   24  O7  UNL     1      10.453   0.557  -2.139  1.00  0.00           O  
HETATM   25  C18 UNL     1       9.526  -0.985  -0.604  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.464  -1.448   0.212  1.00  0.00           C  
HETATM   27  O8  UNL     1       8.610  -2.557   0.949  1.00  0.00           O  
HETATM   28  C20 UNL     1       7.288  -0.700   0.205  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.226  -1.102   0.975  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.239  -2.115   1.705  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.392  -3.128   1.698  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.657  -3.173   3.033  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.087  -3.915   1.486  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.272  -5.260   1.682  1.00  0.00           O  
HETATM   35  C24 UNL     1       1.126  -3.310   2.502  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.088  -3.924   2.355  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.457  -0.268  -0.019  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.691  -0.597  -1.129  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.928  -0.223  -0.321  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.210   0.772  -1.206  1.00  0.00           O  
HETATM   41  C27 UNL     1      -5.112   1.710  -0.750  1.00  0.00           C  
HETATM   42  O15 UNL     1      -6.274   1.531  -1.538  1.00  0.00           O  
HETATM   43  C28 UNL     1      -7.301   2.356  -1.099  1.00  0.00           C  
HETATM   44  C29 UNL     1      -8.607   1.882  -1.706  1.00  0.00           C  
HETATM   45  C30 UNL     1      -7.044   3.756  -1.610  1.00  0.00           C  
HETATM   46  O16 UNL     1      -7.738   3.959  -2.825  1.00  0.00           O  
HETATM   47  C31 UNL     1      -5.569   3.893  -1.890  1.00  0.00           C  
HETATM   48  O17 UNL     1      -5.268   5.263  -1.708  1.00  0.00           O  
HETATM   49  C32 UNL     1      -4.708   3.133  -0.905  1.00  0.00           C  
HETATM   50  O18 UNL     1      -3.385   3.305  -1.275  1.00  0.00           O  
HETATM   51  C33 UNL     1      -4.293  -1.603  -0.818  1.00  0.00           C  
HETATM   52  O19 UNL     1      -3.698  -1.775  -2.065  1.00  0.00           O  
HETATM   53  H1  UNL     1      -3.618  -4.426  -1.210  1.00  0.00           H  
HETATM   54  H2  UNL     1      -2.358  -4.318   0.044  1.00  0.00           H  
HETATM   55  H3  UNL     1      -2.299  -3.261  -1.384  1.00  0.00           H  
HETATM   56  H4  UNL     1      -4.730  -3.223   0.462  1.00  0.00           H  
HETATM   57  H5  UNL     1      -2.384  -0.614   2.051  1.00  0.00           H  
HETATM   58  H6  UNL     1      -0.913  -1.555   3.176  1.00  0.00           H  
HETATM   59  H7  UNL     1      -0.343  -0.177   2.238  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.549  -1.315   3.246  1.00  0.00           H  
HETATM   61  H9  UNL     1       3.367  -1.806   0.080  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.735   1.026   1.829  1.00  0.00           H  
HETATM   63  H11 UNL     1       0.785   2.474   1.415  1.00  0.00           H  
HETATM   64  H12 UNL     1      -0.357   3.941  -1.121  1.00  0.00           H  
HETATM   65  H13 UNL     1       2.593   3.994  -2.083  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.520   2.523  -1.686  1.00  0.00           H  
HETATM   67  H15 UNL     1       8.083   1.777  -1.948  1.00  0.00           H  
HETATM   68  H16 UNL     1      11.104   1.177  -1.708  1.00  0.00           H  
HETATM   69  H17 UNL     1      10.426  -1.585  -0.577  1.00  0.00           H  
HETATM   70  H18 UNL     1       8.141  -3.121   1.569  1.00  0.00           H  
HETATM   71  H19 UNL     1       4.135  -3.616   1.044  1.00  0.00           H  
HETATM   72  H20 UNL     1       3.817  -2.331   3.480  1.00  0.00           H  
HETATM   73  H21 UNL     1       1.705  -3.697   0.470  1.00  0.00           H  
HETATM   74  H22 UNL     1       3.237  -5.457   1.453  1.00  0.00           H  
HETATM   75  H23 UNL     1       1.537  -3.545   3.502  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.359  -4.060   1.410  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.145   0.740   0.296  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.788  -0.189  -1.027  1.00  0.00           H  
HETATM   79  H27 UNL     1      -4.463  -0.122   0.657  1.00  0.00           H  
HETATM   80  H28 UNL     1      -5.471   1.492   0.298  1.00  0.00           H  
HETATM   81  H29 UNL     1      -7.357   2.375   0.002  1.00  0.00           H  
HETATM   82  H30 UNL     1      -8.481   1.877  -2.815  1.00  0.00           H  
HETATM   83  H31 UNL     1      -9.425   2.550  -1.434  1.00  0.00           H  
HETATM   84  H32 UNL     1      -8.790   0.847  -1.356  1.00  0.00           H  
HETATM   85  H33 UNL     1      -7.391   4.545  -0.882  1.00  0.00           H  
HETATM   86  H34 UNL     1      -8.722   4.055  -2.639  1.00  0.00           H  
HETATM   87  H35 UNL     1      -5.304   3.649  -2.946  1.00  0.00           H  
HETATM   88  H36 UNL     1      -6.004   5.819  -2.112  1.00  0.00           H  
HETATM   89  H37 UNL     1      -4.839   3.643   0.092  1.00  0.00           H  
HETATM   90  H38 UNL     1      -3.183   4.255  -1.460  1.00  0.00           H  
HETATM   91  H39 UNL     1      -5.390  -1.616  -0.976  1.00  0.00           H  
HETATM   92  H40 UNL     1      -4.262  -2.344  -2.665  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   37   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   35   60
CONECT    8    9
CONECT    9   10   31   61
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   18
CONECT   17   64
CONECT   18   19   19   65
CONECT   19   66
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   67
CONECT   23   24   25   25
CONECT   24   68
CONECT   25   26   69
CONECT   26   27   28   28
CONECT   27   70
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   33   71
CONECT   32   72
CONECT   33   34   35   73
CONECT   34   74
CONECT   35   36   75
CONECT   36   76
CONECT   37   38   39   77
CONECT   38   78
CONECT   39   40   51   79
CONECT   40   41
CONECT   41   42   49   80
CONECT   42   43
CONECT   43   44   45   81
CONECT   44   82   83   84
CONECT   45   46   47   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0301958
     RDKit          3D
Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   -2.9812   -3.7170   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -2.6811    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -2.2473    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.2182    1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9703   -1.7227    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -1.2864    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -1.8048    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.3787    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -1.7453    1.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0247   -0.7808    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3255    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.7890    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6251    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    1.6522    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.4884    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.3375   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    4.1706   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    3.3224   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.5009   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    1.1240   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    0.4503   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    0.8808   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    0.1516   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534    0.5569   -2.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -0.9847   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.4478    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -2.5574    0.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882   -0.7001    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -1.1024    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -2.1151    1.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -3.1284    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -3.1731    3.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -3.9150    1.4865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2724   -5.2599    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.3103    2.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0877   -3.9240    2.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.2676   -0.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6911   -0.5969   -1.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.2228   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.7724   -1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    1.7103   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2739    1.5305   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.3556   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6075    1.8818   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    3.7561   -1.6099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7376    3.9593   -2.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5695    3.8926   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683    5.2631   -1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    3.1327   -0.9055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3846    3.3050   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.6029   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6979   -1.7749   -2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -4.4263   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -4.3177    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -3.2609   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.2235    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.6137    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.5554    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.1766    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.3148    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.8061    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.0264    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.4741    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.9410   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    3.9942   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.5231   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    1.7771   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045    1.1771   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256   -1.5851   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -3.1206    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -3.6159    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -2.3310    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -3.6967    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2365   -5.4573    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -3.5448    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -4.0603    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.7402    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -0.1893   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628   -0.1220    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    1.4923    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    2.3750    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4815    1.8768   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249    2.5505   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7904    0.8465   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    4.5455   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7225    4.0552   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    3.6488   -2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    5.8186   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    3.6430    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    4.2555   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -1.6165   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -2.3443   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 39 51  1  0
 51 52  1  0
 51  2  1  0
 35  7  1  0
 49 41  1  0
 29 11  1  0
 19 13  1  0
 28 21  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  1
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  6
 14 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 24 68  1  0
 25 69  1  0
 27 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  1
 36 76  1  0
 37 77  1  1
 38 78  1  0
 39 79  1  0
 41 80  1  1
 43 81  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
 45 85  1  1
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  1
 50 90  1  0
 51 91  1  6
 52 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.664

Monoisotopic Molecular Weight

740.216379068

IUPAC Name

3-{[(2S,4S,5S)-6-({[(2R,3S,5S)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1(C)O[C@@]([H])(OC2([H])[C@@]([H])(O)C([H])(C)O[C@@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]2([H])O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10?,11?,17?,19-,20-,21+,23?,24-,25-,26?,27-,29?,31+,32-,33-/m0/s1

InChI Key

UYVBMGULWGRDQT-XRCHGPKSSA-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
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301958)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.12	ALOGPS
logP	-1.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.03 m³·mol⁻¹	ChemAxon
Polarizability	70.25 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]+	251.192	32859911
AllCCS	[M+H-H2O]+	250.902	32859911
AllCCS	[M+Na]+	251.471	32859911
AllCCS	[M+NH4]+	251.415	32859911
AllCCS	[M-H]-	246.647	32859911
AllCCS	[M+Na-2H]-	250.429	32859911
AllCCS	[M+HCOO]-	254.678	32859911
DeepCCS	[M+H]+	228.188	30932474
DeepCCS	[M-H]-	225.972	30932474
DeepCCS	[M-2H]-	259.836	30932474
DeepCCS	[M+Na]+	234.309	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.584 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2193.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	349.9 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	412.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	614.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	726.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.7 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	1299.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	379.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	420.0 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	177.5 seconds	40023050

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-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 10V, Positive-QTOF	splash10-0079-0190160600-e816fcab3b1070358086	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 20V, Positive-QTOF	splash10-000i-0190120000-357e9f45a54a68edab5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 40V, Positive-QTOF	splash10-000i-0591010000-c714c0365e9a7bb19e0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 10V, Negative-QTOF	splash10-000i-1292231700-6022b10c817702fd3aab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 20V, Negative-QTOF	splash10-000i-1390020100-0be6c6671c22f690f662	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 40V, Negative-QTOF	splash10-000i-1490000000-21618cd4fdbe81680b8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 10V, Negative-QTOF	splash10-000i-0000000900-4ba15c04a57641e6ad85	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 20V, Negative-QTOF	splash10-000i-0050000900-d7d68fdedb12684af206	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 40V, Negative-QTOF	splash10-001r-0090000000-2ffba6bbce9f9040930e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 10V, Positive-QTOF	splash10-000i-0090000200-55d78feaed38511c5454	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 20V, Positive-QTOF	splash10-000o-0090000900-079116eabecedd93e60f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	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

FDB001679

KNApSAcK ID

Not Available

Chemspider ID

24844656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside (HMDB0301958)

MOL for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

3D MOL for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

3D SDF for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

3D-SDF for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

PDB for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

3D PDB for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

SMILES for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

INCHI for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

Structure for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

3D Structure for HMDB0301958 (Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra