Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:10 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038823

Secondary Accession Numbers

HMDB38823

Metabolite Identification

Common Name

Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]

Description

Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] has been detected, but not quantified in, pulses. This could make myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside].

Structure

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


  Mrv0541 05061310412D          

 65 71  0  0  0  0            999 V2000
   -4.2868    3.3000    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
    2.8579    0.8250    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
   -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
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    2.8579    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
    0.0000   -1.6500    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
    4.2868    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -1.4289    0.0000    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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    0.8250    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
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  0  0  0  0
 33 25  1  0  0  0  0
 33 32  2  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42 13  1  0  0  0  0
 43 14  1  0  0  0  0
 44 15  1  0  0  0  0
 45 20  1  0  0  0  0
 46 21  1  0  0  0  0
 47 22  1  0  0  0  0
 48 23  1  0  0  0  0
 49 24  1  0  0  0  0
 50 25  2  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57  9  1  0  0  0  0
 57 36  1  0  0  0  0
 58 10  1  0  0  0  0
 58 38  1  0  0  0  0
 59 12  1  0  0  0  0
 59 39  1  0  0  0  0
 60 16  1  0  0  0  0
 60 32  1  0  0  0  0
 61 17  1  0  0  0  0
 61 37  1  0  0  0  0
 62 18  1  0  0  0  0
 62 39  1  0  0  0  0
 63 33  1  0  0  0  0
 63 38  1  0  0  0  0
 64 35  1  0  0  0  0
 64 36  1  0  0  0  0
 65 34  1  0  0  0  0
 65 37  1  0  0  0  0
M  END

HMDB0038823
     RDKit          3D
Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]
115121  0  0  0  0  0  0  0  0999 V2000
    5.9605    3.8487    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    3.0150    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.6607    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    1.0280    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -0.2677    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.6075   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -1.1738   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -0.3098   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.2501   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6601   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.8088   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.7326   -2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.0025   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.0882   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.9007   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.7427    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.5920    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.1878   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -2.3294    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.0523   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945   -3.4119    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -2.3868   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -3.0228   -2.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -0.9196   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232   -0.6532   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -0.3023   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    0.9964   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    1.9149    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    2.6248    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    3.3994    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    4.3257    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    5.0843    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088    4.1126    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    5.5003    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390    3.7480    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    4.8613   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    2.9653   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445    2.4799   -1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.6209    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -2.5178    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.4322    2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -3.3699    3.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -3.2633    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -4.4361    4.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -5.3765    5.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -4.5263    3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -5.5702    3.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -3.5834    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.6619    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -0.9173   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -1.0170   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.3218   -1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.8592   -3.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -2.6827   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -2.1368   -5.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712   -1.7037   -3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -2.8343   -3.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -1.5373   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357   -0.8856   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    1.0009    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -0.2865    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    1.9377    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596    1.3043    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478    3.2459    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    3.9668    2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    3.7788    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.5881    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.9294    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572    3.2724    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.6605   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    0.3468   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.5695   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.3109   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    2.0676   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.4323   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -4.0129   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -2.7146   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -4.4211   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -3.5171    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -2.5795   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552   -3.9224   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -0.4524   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223   -0.2868   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -0.3951    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    1.4074    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    2.6873    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    4.9766    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    3.7165    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    4.5527   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805    4.0120    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624    6.0284    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    3.1077    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0035    4.9425    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    3.6854   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6777    2.9768   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.6313    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -3.9283    5.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -6.1310    5.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -5.6668    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -3.7076    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.7410    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.8380   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.5485   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -3.7293   -4.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.8305   -6.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -0.8265   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -2.6289   -4.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736   -2.5393   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -0.6406   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    1.2307   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303   -0.7278    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883    2.0550    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418    1.9481    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    3.8660    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    3.8085    3.1391 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 16 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 39 49  1  0
 49 50  1  0
 50 51  2  0
  7 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
  4 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64  2  1  0
 58  6  1  0
 51  9  1  0
 50 13  1  0
 26 18  1  0
 37 28  1  0
 48 40  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
 10 73  1  0
 12 74  1  0
 18 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 28 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 41 96  1  0
 43 97  1  0
 45 98  1  0
 47 99  1  0
 48100  1  0
 51101  1  0
 53102  1  0
 54103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 64114  1  0
 65115  1  0
M  END


  Mrv0541 05061310412D          

 65 71  0  0  0  0            999 V2000
   -4.2868    3.3000    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
    2.8579    0.8250    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
   -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
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
    2.8579    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
    0.0000   -1.6500    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
    4.2868    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -1.4289    0.0000    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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    0.8250    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
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 11  1  0  0  0  0
 33 25  1  0  0  0  0
 33 32  2  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42 13  1  0  0  0  0
 43 14  1  0  0  0  0
 44 15  1  0  0  0  0
 45 20  1  0  0  0  0
 46 21  1  0  0  0  0
 47 22  1  0  0  0  0
 48 23  1  0  0  0  0
 49 24  1  0  0  0  0
 50 25  2  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57  9  1  0  0  0  0
 57 36  1  0  0  0  0
 58 10  1  0  0  0  0
 58 38  1  0  0  0  0
 59 12  1  0  0  0  0
 59 39  1  0  0  0  0
 60 16  1  0  0  0  0
 60 32  1  0  0  0  0
 61 17  1  0  0  0  0
 61 37  1  0  0  0  0
 62 18  1  0  0  0  0
 62 39  1  0  0  0  0
 63 33  1  0  0  0  0
 63 38  1  0  0  0  0
 64 35  1  0  0  0  0
 64 36  1  0  0  0  0
 65 34  1  0  0  0  0
 65 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038823

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3

> <INCHI_KEY>
MDVBIZMWGMCMKQ-UHFFFAOYSA-N

> <FORMULA>
C39H50O26

> <MOLECULAR_WEIGHT>
934.7987

> <EXACT_MASS>
934.259031772

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
88.89771898101652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-4.1643200689999995

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.515336594555867

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.893039308939633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6837241484711

> <JCHEM_POLAR_SURFACE_AREA>
423.8200000000002

> <JCHEM_REFRACTIVITY>
205.14000000000019

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038823
     RDKit          3D
Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]
115121  0  0  0  0  0  0  0  0999 V2000
    5.9605    3.8487    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    3.0150    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.6607    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    1.0280    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -0.2677    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.6075   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -1.1738   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -0.3098   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.2501   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6601   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.8088   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.7326   -2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.0025   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.0882   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.9007   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.7427    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.5920    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.1878   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -2.3294    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.0523   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945   -3.4119    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -2.3868   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -3.0228   -2.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -0.9196   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232   -0.6532   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -0.3023   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    0.9964   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    1.9149    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    2.6248    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    3.3994    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    4.3257    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    5.0843    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088    4.1126    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    5.5003    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390    3.7480    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    4.8613   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    2.9653   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445    2.4799   -1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.6209    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -2.5178    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.4322    2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -3.3699    3.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -3.2633    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -4.4361    4.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -5.3765    5.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -4.5263    3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -5.5702    3.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -3.5834    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.6619    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -0.9173   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -1.0170   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.3218   -1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.8592   -3.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -2.6827   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -2.1368   -5.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712   -1.7037   -3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -2.8343   -3.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -1.5373   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357   -0.8856   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    1.0009    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -0.2865    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    1.9377    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596    1.3043    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478    3.2459    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    3.9668    2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    3.7788    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.5881    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.9294    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572    3.2724    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.6605   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    0.3468   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.5695   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.3109   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    2.0676   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.4323   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -4.0129   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -2.7146   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -4.4211   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -3.5171    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -2.5795   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552   -3.9224   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -0.4524   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223   -0.2868   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -0.3951    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    1.4074    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    2.6873    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    4.9766    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    3.7165    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    4.5527   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805    4.0120    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624    6.0284    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    3.1077    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0035    4.9425    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    3.6854   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6777    2.9768   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.6313    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -3.9283    5.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -6.1310    5.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -5.6668    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -3.7076    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.7410    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.8380   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.5485   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -3.7293   -4.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.8305   -6.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -0.8265   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -2.6289   -4.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736   -2.5393   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -0.6406   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    1.2307   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303   -0.7278    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883    2.0550    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418    1.9481    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    3.8660    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    3.8085    3.1391 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 16 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 39 49  1  0
 49 50  1  0
 50 51  2  0
  7 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
  4 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64  2  1  0
 58  6  1  0
 51  9  1  0
 50 13  1  0
 26 18  1  0
 37 28  1  0
 48 40  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
 10 73  1  0
 12 74  1  0
 18 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 28 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 41 96  1  0
 43 97  1  0
 45 98  1  0
 47 99  1  0
 48100  1  0
 51101  1  0
 53102  1  0
 54103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 64114  1  0
 65115  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   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      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   3.850   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11   14                                                       
CONECT    4   11   15                                                       
CONECT    5   12   13                                                       
CONECT    6   12   16                                                       
CONECT    7   17   40                                                       
CONECT    8   18   41                                                       
CONECT    9    1   20   57                                                  
CONECT   10    2   21   58                                                  
CONECT   11    3    4   32                                                  
CONECT   12    5    6   59                                                  
CONECT   13    5   19   42                                                  
CONECT   14    3   22   43                                                  
CONECT   15    4   22   44                                                  
CONECT   16    6   19   60                                                  
CONECT   17    7   23   61                                                  
CONECT   18    8   24   62                                                  
CONECT   19   13   16   25                                                  
CONECT   20    9   26   45                                                  
CONECT   21   10   28   46                                                  
CONECT   22   14   15   47                                                  
CONECT   23   17   27   48                                                  
CONECT   24   18   29   49                                                  
CONECT   25   19   33   50                                                  
CONECT   26   20   30   51                                                  
CONECT   27   23   31   52                                                  
CONECT   28   21   34   53                                                  
CONECT   29   24   35   54                                                  
CONECT   30   26   36   55                                                  
CONECT   31   27   37   56                                                  
CONECT   32   11   33   60                                                  
CONECT   33   25   32   63                                                  
CONECT   34   28   38   65                                                  
CONECT   35   29   39   64                                                  
CONECT   36   30   57   64                                                  
CONECT   37   31   61   65                                                  
CONECT   38   34   58   63                                                  
CONECT   39   35   59   62                                                  
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57    9   36                                                       
CONECT   58   10   38                                                       
CONECT   59   12   39                                                       
CONECT   60   16   32                                                       
CONECT   61   17   37                                                       
CONECT   62   18   39                                                       
CONECT   63   33   38                                                       
CONECT   64   35   36                                                       
CONECT   65   34   37                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0038823
HETATM    1  C1  UNL     1       5.961   3.849   2.030  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.892   3.015   1.194  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.603   1.661   1.350  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.167   1.028   0.211  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.759  -0.268   0.096  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.184  -0.608  -1.130  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.812  -1.174  -1.031  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.858  -0.310  -1.594  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.523  -0.250  -1.280  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.754   0.660  -1.963  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.373   0.809  -1.731  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.316   1.733  -2.449  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.248   0.002  -0.771  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.593   0.088  -0.498  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.306   0.901  -1.104  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.175  -0.743   0.469  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.552  -0.592   0.670  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.495  -1.188  -0.176  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.029  -2.329   0.392  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.804  -3.052  -0.509  1.00  0.00           C  
HETATM   21  C14 UNL     1      -7.094  -3.412   0.150  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.958  -2.387  -1.834  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.983  -3.023  -2.534  1.00  0.00           O  
HETATM   24  C16 UNL     1      -6.280  -0.920  -1.778  1.00  0.00           C  
HETATM   25  O9  UNL     1      -7.623  -0.653  -1.901  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.671  -0.302  -0.534  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.351   0.996  -0.816  1.00  0.00           O  
HETATM   28  C18 UNL     1      -5.931   1.915   0.054  1.00  0.00           C  
HETATM   29  O11 UNL     1      -4.867   2.625   0.612  1.00  0.00           O  
HETATM   30  C19 UNL     1      -5.234   3.399   1.687  1.00  0.00           C  
HETATM   31  C20 UNL     1      -4.066   4.326   1.973  1.00  0.00           C  
HETATM   32  O12 UNL     1      -3.879   5.084   0.807  1.00  0.00           O  
HETATM   33  C21 UNL     1      -6.509   4.113   1.592  1.00  0.00           C  
HETATM   34  O13 UNL     1      -6.270   5.500   1.480  1.00  0.00           O  
HETATM   35  C22 UNL     1      -7.439   3.748   0.481  1.00  0.00           C  
HETATM   36  O14 UNL     1      -8.034   4.861  -0.109  1.00  0.00           O  
HETATM   37  C23 UNL     1      -6.771   2.965  -0.632  1.00  0.00           C  
HETATM   38  O15 UNL     1      -7.745   2.480  -1.462  1.00  0.00           O  
HETATM   39  C24 UNL     1      -1.362  -1.621   1.121  1.00  0.00           C  
HETATM   40  C25 UNL     1      -1.860  -2.518   2.150  1.00  0.00           C  
HETATM   41  C26 UNL     1      -3.050  -2.432   2.783  1.00  0.00           C  
HETATM   42  C27 UNL     1      -3.422  -3.370   3.719  1.00  0.00           C  
HETATM   43  O16 UNL     1      -4.653  -3.263   4.358  1.00  0.00           O  
HETATM   44  C28 UNL     1      -2.605  -4.436   4.057  1.00  0.00           C  
HETATM   45  O17 UNL     1      -2.993  -5.377   5.005  1.00  0.00           O  
HETATM   46  C29 UNL     1      -1.391  -4.526   3.415  1.00  0.00           C  
HETATM   47  O18 UNL     1      -0.511  -5.570   3.701  1.00  0.00           O  
HETATM   48  C30 UNL     1      -1.044  -3.583   2.489  1.00  0.00           C  
HETATM   49  O19 UNL     1      -0.057  -1.662   0.811  1.00  0.00           O  
HETATM   50  C31 UNL     1       0.523  -0.917  -0.077  1.00  0.00           C  
HETATM   51  C32 UNL     1       1.877  -1.017  -0.349  1.00  0.00           C  
HETATM   52  O20 UNL     1       4.771  -2.322  -1.889  1.00  0.00           O  
HETATM   53  C33 UNL     1       5.069  -1.859  -3.170  1.00  0.00           C  
HETATM   54  C34 UNL     1       4.462  -2.683  -4.258  1.00  0.00           C  
HETATM   55  O21 UNL     1       4.848  -2.137  -5.496  1.00  0.00           O  
HETATM   56  C35 UNL     1       6.571  -1.704  -3.328  1.00  0.00           C  
HETATM   57  O22 UNL     1       7.070  -2.834  -3.932  1.00  0.00           O  
HETATM   58  C36 UNL     1       7.114  -1.537  -1.902  1.00  0.00           C  
HETATM   59  O23 UNL     1       8.336  -0.886  -2.015  1.00  0.00           O  
HETATM   60  C37 UNL     1       8.671   1.001   0.470  1.00  0.00           C  
HETATM   61  O24 UNL     1       9.050  -0.287   0.919  1.00  0.00           O  
HETATM   62  C38 UNL     1       9.086   1.938   1.580  1.00  0.00           C  
HETATM   63  O25 UNL     1       8.760   1.304   2.790  1.00  0.00           O  
HETATM   64  C39 UNL     1       8.348   3.246   1.486  1.00  0.00           C  
HETATM   65  O26 UNL     1       8.476   3.967   2.653  1.00  0.00           O  
HETATM   66  H1  UNL     1       6.195   3.779   3.101  1.00  0.00           H  
HETATM   67  H2  UNL     1       4.927   3.588   1.763  1.00  0.00           H  
HETATM   68  H3  UNL     1       6.077   4.929   1.745  1.00  0.00           H  
HETATM   69  H4  UNL     1       6.657   3.272   0.115  1.00  0.00           H  
HETATM   70  H5  UNL     1       6.995   1.660  -0.690  1.00  0.00           H  
HETATM   71  H6  UNL     1       6.157   0.347  -1.732  1.00  0.00           H  
HETATM   72  H7  UNL     1       4.517  -1.570  -0.032  1.00  0.00           H  
HETATM   73  H8  UNL     1       2.170   1.311  -2.717  1.00  0.00           H  
HETATM   74  H9  UNL     1      -1.205   2.068  -2.534  1.00  0.00           H  
HETATM   75  H10 UNL     1      -3.957  -1.432  -1.126  1.00  0.00           H  
HETATM   76  H11 UNL     1      -5.238  -4.013  -0.685  1.00  0.00           H  
HETATM   77  H12 UNL     1      -7.932  -2.715  -0.108  1.00  0.00           H  
HETATM   78  H13 UNL     1      -7.470  -4.421  -0.199  1.00  0.00           H  
HETATM   79  H14 UNL     1      -7.001  -3.517   1.251  1.00  0.00           H  
HETATM   80  H15 UNL     1      -5.026  -2.580  -2.426  1.00  0.00           H  
HETATM   81  H16 UNL     1      -7.155  -3.922  -2.175  1.00  0.00           H  
HETATM   82  H17 UNL     1      -5.736  -0.452  -2.652  1.00  0.00           H  
HETATM   83  H18 UNL     1      -7.822  -0.287  -2.808  1.00  0.00           H  
HETATM   84  H19 UNL     1      -6.366  -0.395   0.341  1.00  0.00           H  
HETATM   85  H20 UNL     1      -6.552   1.407   0.822  1.00  0.00           H  
HETATM   86  H21 UNL     1      -5.262   2.687   2.566  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.245   4.977   2.833  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.126   3.716   2.090  1.00  0.00           H  
HETATM   89  H24 UNL     1      -4.006   4.553  -0.002  1.00  0.00           H  
HETATM   90  H25 UNL     1      -7.081   4.012   2.562  1.00  0.00           H  
HETATM   91  H26 UNL     1      -6.962   6.028   1.941  1.00  0.00           H  
HETATM   92  H27 UNL     1      -8.279   3.108   0.847  1.00  0.00           H  
HETATM   93  H28 UNL     1      -9.003   4.943   0.077  1.00  0.00           H  
HETATM   94  H29 UNL     1      -6.083   3.685  -1.131  1.00  0.00           H  
HETATM   95  H30 UNL     1      -7.678   2.977  -2.322  1.00  0.00           H  
HETATM   96  H31 UNL     1      -3.709  -1.631   2.594  1.00  0.00           H  
HETATM   97  H32 UNL     1      -4.942  -3.928   5.037  1.00  0.00           H  
HETATM   98  H33 UNL     1      -2.355  -6.131   5.205  1.00  0.00           H  
HETATM   99  H34 UNL     1       0.384  -5.667   3.251  1.00  0.00           H  
HETATM  100  H35 UNL     1      -0.057  -3.708   2.005  1.00  0.00           H  
HETATM  101  H36 UNL     1       2.444  -1.741   0.208  1.00  0.00           H  
HETATM  102  H37 UNL     1       4.598  -0.838  -3.254  1.00  0.00           H  
HETATM  103  H38 UNL     1       3.351  -2.548  -4.221  1.00  0.00           H  
HETATM  104  H39 UNL     1       4.760  -3.729  -4.222  1.00  0.00           H  
HETATM  105  H40 UNL     1       4.842  -2.831  -6.208  1.00  0.00           H  
HETATM  106  H41 UNL     1       6.862  -0.827  -3.918  1.00  0.00           H  
HETATM  107  H42 UNL     1       7.559  -2.629  -4.776  1.00  0.00           H  
HETATM  108  H43 UNL     1       7.174  -2.539  -1.483  1.00  0.00           H  
HETATM  109  H44 UNL     1       8.512  -0.641  -2.935  1.00  0.00           H  
HETATM  110  H45 UNL     1       9.271   1.231  -0.421  1.00  0.00           H  
HETATM  111  H46 UNL     1       8.230  -0.728   1.249  1.00  0.00           H  
HETATM  112  H47 UNL     1      10.188   2.055   1.500  1.00  0.00           H  
HETATM  113  H48 UNL     1       8.542   1.948   3.511  1.00  0.00           H  
HETATM  114  H49 UNL     1       8.778   3.866   0.634  1.00  0.00           H  
HETATM  115  H50 UNL     1       9.310   3.808   3.139  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   60   70
CONECT    5    6
CONECT    6    7   58   71
CONECT    7    8   52   72
CONECT    8    9
CONECT    9   10   10   51
CONECT   10   11   73
CONECT   11   12   13   13
CONECT   12   74
CONECT   13   14   50
CONECT   14   15   15   16
CONECT   16   17   39   39
CONECT   17   18
CONECT   18   19   26   75
CONECT   19   20
CONECT   20   21   22   76
CONECT   21   77   78   79
CONECT   22   23   24   80
CONECT   23   81
CONECT   24   25   26   82
CONECT   25   83
CONECT   26   27   84
CONECT   27   28
CONECT   28   29   37   85
CONECT   29   30
CONECT   30   31   33   86
CONECT   31   32   87   88
CONECT   32   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   37   92
CONECT   36   93
CONECT   37   38   94
CONECT   38   95
CONECT   39   40   49
CONECT   40   41   41   48
CONECT   41   42   96
CONECT   42   43   44   44
CONECT   43   97
CONECT   44   45   46
CONECT   45   98
CONECT   46   47   48   48
CONECT   47   99
CONECT   48  100
CONECT   49   50
CONECT   50   51   51
CONECT   51  101
CONECT   52   53
CONECT   53   54   56  102
CONECT   54   55  103  104
CONECT   55  105
CONECT   56   57   58  106
CONECT   57  107
CONECT   58   59  108
CONECT   59  109
CONECT   60   61   62  110
CONECT   61  111
CONECT   62   63   64  112
CONECT   63  113
CONECT   64   65  114
CONECT   65  115
END

HMDB0038823
     RDKit          3D
Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]
115121  0  0  0  0  0  0  0  0999 V2000
    5.9605    3.8487    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    3.0150    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.6607    1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    1.0280    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -0.2677    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842   -0.6075   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -1.1738   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -0.3098   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.2501   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.6601   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.8088   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.7326   -2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.0025   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    0.0882   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.9007   -1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.7427    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -0.5920    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.1878   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -2.3294    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -3.0523   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945   -3.4119    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -2.3868   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9835   -3.0228   -2.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801   -0.9196   -1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232   -0.6532   -1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -0.3023   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    0.9964   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9309    1.9149    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    2.6248    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341    3.3994    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    4.3257    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    5.0843    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088    4.1126    1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702    5.5003    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390    3.7480    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    4.8613   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    2.9653   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445    2.4799   -1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.6209    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -2.5178    2.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.4322    2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -3.3699    3.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -3.2633    4.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -4.4361    4.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -5.3765    5.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -4.5263    3.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -5.5702    3.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -3.5834    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.6619    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -0.9173   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -1.0170   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -2.3218   -1.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -1.8592   -3.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -2.6827   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   -2.1368   -5.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712   -1.7037   -3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695   -2.8343   -3.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -1.5373   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357   -0.8856   -2.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6712    1.0009    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -0.2865    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861    1.9377    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596    1.3043    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478    3.2459    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    3.9668    2.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    3.7788    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    3.5881    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.9294    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572    3.2724    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.6605   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568    0.3468   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.5695   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.3109   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    2.0676   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.4323   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -4.0129   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -2.7146   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4704   -4.4211   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -3.5171    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -2.5795   -2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552   -3.9224   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7358   -0.4524   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223   -0.2868   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662   -0.3951    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    1.4074    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622    2.6873    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    4.9766    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    3.7165    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    4.5527   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805    4.0120    2.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624    6.0284    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    3.1077    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0035    4.9425    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    3.6854   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6777    2.9768   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.6313    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -3.9283    5.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -6.1310    5.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -5.6668    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -3.7076    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.7410    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -0.8380   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.5485   -4.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -3.7293   -4.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.8305   -6.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -0.8265   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -2.6289   -4.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736   -2.5393   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -0.6406   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    1.2307   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303   -0.7278    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883    2.0550    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418    1.9481    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7782    3.8660    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    3.8085    3.1391 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 16 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 39 49  1  0
 49 50  1  0
 50 51  2  0
  7 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
  4 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64  2  1  0
 58  6  1  0
 51  9  1  0
 50 13  1  0
 26 18  1  0
 37 28  1  0
 48 40  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
 10 73  1  0
 12 74  1  0
 18 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 28 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 41 96  1  0
 43 97  1  0
 45 98  1  0
 47 99  1  0
 48100  1  0
 51101  1  0
 53102  1  0
 54103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 59109  1  0
 60110  1  0
 61111  1  0
 62112  1  0
 63113  1  0
 64114  1  0
 65115  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Myricetin 3-O-[beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranoside] 7-O-neohesperidoside	HMDB

Chemical Formula

C₃₉H₅₀O₂₆

Average Molecular Weight

934.7987

Monoisotopic Molecular Weight

934.259031772

IUPAC Name

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

Traditional Name

CAS Registry Number

128701-39-3

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3

InChI Key

MDVBIZMWGMCMKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glycosides

Alternative Parents

Substituents

Flavonoid-8-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038823)
Cytoplasm (HMDB: HMDB0038823)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038823)

Source

Exogenous

Food

Food (HMDB: HMDB0038823)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038823)
Fabaceae (HMDB: HMDB0038823)

Not Available

Nutrient (HMDB: HMDB0038823)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.6 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-4.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	423.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	205.14 m³·mol⁻¹	ChemAxon
Polarizability	88.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	278.396	30932474
DeepCCS	[M-H]-	276.455	30932474
DeepCCS	[M-2H]-	310.176	30932474
DeepCCS	[M+Na]+	284.377	30932474
AllCCS	[M+H]+	272.2	32859911
AllCCS	[M+H-H2O]+	272.7	32859911
AllCCS	[M+NH4]+	271.7	32859911
AllCCS	[M+Na]+	271.5	32859911
AllCCS	[M-H]-	278.5	32859911
AllCCS	[M+Na-2H]-	283.6	32859911
AllCCS	[M+HCOO]-	289.2	32859911

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 - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0axr-0202409603-667e9f5a502eddabbdcc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-00or-0204709300-f4b4e1dc4f0ed67a3775	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-02di-0505907201-af4ddb26a6949bf6ce80	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-016r-2511029515-7bcea33af05807ac404b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0400-1901205303-621f2ae2ee393f05366f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-01t9-3901102010-b1c5addc1cd5d55006c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-001i-0000000009-4385ac67bed1cf341eaa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-001i-0000300019-8ec3f6d8c1477f7db63b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-05vy-2500910021-7ad70bc7dd4c28e6521f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-000i-0000000009-d26a2a573a2eb1dbc02d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-000i-0000000009-77ba6c7f449f2b9a16a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-03dr-2000900113-755d9146cca4d83bed42	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018251

KNApSAcK ID

C00020689

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

131752474

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] (HMDB0038823)

MOL for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

3D MOL for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

3D SDF for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

3D-SDF for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

PDB for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

3D PDB for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

SMILES for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

INCHI for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

Structure for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

3D Structure for HMDB0038823 (Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra