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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:28:19 UTC

Update Date

2021-09-22 16:28:19 UTC

HMDB ID

HMDB0301700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside

Description

Quercetin 3-o-rhamnosyl-(1->2)-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. Quercetin 3-o-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside can be found in common sage, common thyme, italian oregano, and rosemary, which makes quercetin 3-o-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223292D          

 53 58  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9754   -4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8319   -4.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -6.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8319   -7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1174   -6.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1174   -6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8319   -5.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4030   -5.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -7.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -8.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 35 41  1  6  0  0  0
 36 42  1  1  0  0  0
 37 43  1  6  0  0  0
 49 40  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  6  0  0  0
 46 52  1  1  0  0  0
 45 53  1  6  0  0  0
M  END

HMDB0301700
     RDKit          3D
Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.0265   -4.5926   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -3.1037   -0.8150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3272   -2.4667   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -1.1500    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6101   -0.4292   -0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    0.2958   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3045   -0.3569   -0.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2363    0.3329    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.4363    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    0.3258    1.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356    0.7396    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.1801    1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5900    1.6312    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    1.3007    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.1372   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -0.8994   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -2.1642   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -3.1722   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -2.9287   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -3.9418   -3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.6839   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.4518   -2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.6663   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.1135   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    0.6710    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    0.2855    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    1.1043    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    0.6838    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    2.2895    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    2.7153    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893    3.9093    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    1.8729    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.1986    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    3.2693    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    2.1828    2.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6731    1.9121    3.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.0905    2.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0586    3.3060    3.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    1.5702    2.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7857    1.1799    3.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.4953   -1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.6974   -2.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4737    0.5822   -3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    1.9034   -1.7005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4635    2.5575   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    1.7312   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8024    2.2844   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.6150    0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0119    0.3904    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -1.7256    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3022   -2.1483    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967   -2.8856   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5140   -2.6049   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1341   -0.9863    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    0.2994    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.3690   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.7936    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.3333    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.3412    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.2938    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -2.3783   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -4.1419   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -4.8612   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -0.5782   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.2752   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612   -0.6741   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    0.9275   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    2.9439    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    4.3758    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    3.2321    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    2.6412    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.3493    3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    3.3420    4.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.3385    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.7971    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.8621   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.6016   -3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.2992   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.1765   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.6578   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    3.2864   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    2.3663    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    2.1220   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.2409   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    1.0820    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -1.3829    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847   -2.9689    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128   -3.7843    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048   -1.6903   -1.7401 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 12 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
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 52  2  1  0
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 39 10  1  0
 33 14  1  0
 23 16  1  0
 32 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  1
  6 59  1  1
  7 60  1  1
  9 61  1  0
  9 62  1  0
 10 63  1  1
 12 64  1  1
 17 65  1  0
 18 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 35 74  1  6
 36 75  1  0
 37 76  1  1
 38 77  1  0
 39 78  1  6
 40 79  1  0
 42 80  1  6
 43 81  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  6
 45 85  1  0
 46 86  1  1
 47 87  1  0
 48 88  1  6
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  1
 53 93  1  0
M  END


  Mrv0541 02241223292D          

 53 58  0  0  0  0            999 V2000
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   -7.6899   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8319   -7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4029   -7.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -8.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
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 13 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
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  4 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
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 37 43  1  6  0  0  0
 49 40  1  1  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  6  0  0  0
 46 52  1  1  0  0  0
 45 53  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301700

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
ZKLZXRYXKRWGQP-RHZMNZKUSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97970024297607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.592686653999999

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451079151452596

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961188388343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937040084

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
171.0147

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301700
     RDKit          3D
Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.0265   -4.5926   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -3.1037   -0.8150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3272   -2.4667   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -1.1500    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6101   -0.4292   -0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    0.2958   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3045   -0.3569   -0.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2363    0.3329    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.4363    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    0.3258    1.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356    0.7396    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.1801    1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5900    1.6312    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    1.3007    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.1372   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -0.8994   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -2.1642   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -3.1722   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -2.9287   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -3.9418   -3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4425   -1.4518   -2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.6663   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.1135   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    0.6710    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    0.2855    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    1.1043    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    0.6838    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    2.2895    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    2.7153    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893    3.9093    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    1.8729    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.1986    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    3.2693    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    2.1828    2.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6731    1.9121    3.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.0905    2.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0586    3.3060    3.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    1.5702    2.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7857    1.1799    3.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.4953   -1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.6974   -2.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4737    0.5822   -3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    1.9034   -1.7005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4635    2.5575   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    1.7312   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8024    2.2844   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.6150    0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0119    0.3904    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -1.7256    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3022   -2.1483    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967   -2.8856   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5140   -2.6049   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2113   -2.8124   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5851    0.2994    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.3690   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.7936    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.3333    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.3412    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.2938    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -2.3783   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -4.1419   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -4.8612   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -0.5782   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.2752   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612   -0.6741   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    0.9275   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    2.9439    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    4.3758    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    3.2321    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    2.6412    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.3493    3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    3.3420    4.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.3385    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.7971    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.8621   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.6016   -3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.2992   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.1765   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.6578   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    3.2864   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    2.3663    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    2.1220   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.2409   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    1.0820    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -1.3829    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847   -2.9689    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128   -3.7843    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048   -1.6903   -1.7401 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  1  0
 24 25  1  0
 25 26  2  0
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 27 29  2  0
 29 30  1  0
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 30 32  2  0
 32 33  1  0
 33 34  2  0
 12 35  1  0
 35 36  1  0
 35 37  1  0
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 37 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
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 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
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 48 50  1  0
 50 51  1  0
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 52  2  1  0
 46  6  1  0
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 32 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  1
  6 59  1  1
  7 60  1  1
  9 61  1  0
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 12 64  1  1
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 28 71  1  0
 29 72  1  0
 31 73  1  0
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 47 87  1  0
 48 88  1  6
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  1
 53 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.019   7.136   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.686  -2.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.686  -3.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.352  -4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.019  -3.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.019  -2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.685  -1.334   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.685  -4.414   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.352  -5.954   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.020  -4.414   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.020  -5.954   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -11.687  -5.954   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -13.021  -6.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.021  -8.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.687  -9.034   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.353  -8.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.353  -6.724   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.020  -9.034   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -14.354  -5.954   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.354  -9.034   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -11.687 -10.574   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.353 -11.344   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.353 -12.884   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.020 -13.654   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.686 -12.884   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.686 -11.344   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.020 -10.574   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.352 -10.574   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.352 -13.654   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.020 -15.194   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.687 -13.654   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   21                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   22                                                  
CONECT   17    8                                                            
CONECT   18    9   28                                                       
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   18   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33                                                       
CONECT   33   32   39                                                       
CONECT   34   35   39                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   33   38   34                                                  
CONECT   40   38   49                                                       
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   40   48   44                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0301700
HETATM    1  C1  UNL     1      -6.026  -4.593  -0.746  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.301  -3.104  -0.815  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.327  -2.467  -0.101  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.484  -1.150   0.173  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.610  -0.429  -0.614  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.639   0.296  -0.026  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.304  -0.357  -0.466  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.236   0.333   0.033  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.526  -0.436   0.920  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.659   0.326   1.503  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.536   0.740   0.560  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.728   1.180   1.092  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.590   1.631   0.032  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.919   1.301   0.058  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.397   0.137  -0.462  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.625  -0.899  -1.114  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.144  -2.164  -1.278  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.486  -3.172  -1.939  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.239  -2.929  -2.474  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.540  -3.942  -3.156  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.694  -1.684  -2.331  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.443  -1.452  -2.874  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.393  -0.666  -1.648  1.00  0.00           C  
HETATM   24  O8  UNL     1       6.702  -0.113  -0.384  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.573   0.671   0.151  1.00  0.00           C  
HETATM   26  C18 UNL     1       8.926   0.285   0.167  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.857   1.104   0.728  1.00  0.00           C  
HETATM   28  O9  UNL     1      11.181   0.684   0.722  1.00  0.00           O  
HETATM   29  C20 UNL     1       9.445   2.289   1.263  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.099   2.715   1.269  1.00  0.00           C  
HETATM   31  O10 UNL     1       7.789   3.909   1.825  1.00  0.00           O  
HETATM   32  C22 UNL     1       7.149   1.873   0.694  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.823   2.199   0.653  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.393   3.269   1.122  1.00  0.00           O  
HETATM   35  C24 UNL     1       2.624   2.183   2.191  1.00  0.00           C  
HETATM   36  O12 UNL     1       3.673   1.912   3.119  1.00  0.00           O  
HETATM   37  C25 UNL     1       1.371   2.090   2.984  1.00  0.00           C  
HETATM   38  O13 UNL     1       1.059   3.306   3.606  1.00  0.00           O  
HETATM   39  C26 UNL     1       0.173   1.570   2.235  1.00  0.00           C  
HETATM   40  O14 UNL     1      -0.786   1.180   3.139  1.00  0.00           O  
HETATM   41  O15 UNL     1      -2.291  -0.495  -1.846  1.00  0.00           O  
HETATM   42  C27 UNL     1      -2.428   0.697  -2.530  1.00  0.00           C  
HETATM   43  C28 UNL     1      -3.474   0.582  -3.610  1.00  0.00           C  
HETATM   44  C29 UNL     1      -2.679   1.903  -1.700  1.00  0.00           C  
HETATM   45  O16 UNL     1      -1.464   2.557  -1.367  1.00  0.00           O  
HETATM   46  C30 UNL     1      -3.553   1.731  -0.509  1.00  0.00           C  
HETATM   47  O17 UNL     1      -4.802   2.284  -0.766  1.00  0.00           O  
HETATM   48  C31 UNL     1      -6.891  -0.615   0.148  1.00  0.00           C  
HETATM   49  O18 UNL     1      -7.012   0.390   1.120  1.00  0.00           O  
HETATM   50  C32 UNL     1      -7.797  -1.726   0.638  1.00  0.00           C  
HETATM   51  O19 UNL     1      -7.302  -2.148   1.871  1.00  0.00           O  
HETATM   52  C33 UNL     1      -7.697  -2.886  -0.316  1.00  0.00           C  
HETATM   53  O20 UNL     1      -8.514  -2.605  -1.412  1.00  0.00           O  
HETATM   54  H1  UNL     1      -4.945  -4.773  -0.844  1.00  0.00           H  
HETATM   55  H2  UNL     1      -6.307  -4.934   0.294  1.00  0.00           H  
HETATM   56  H3  UNL     1      -6.651  -5.172  -1.441  1.00  0.00           H  
HETATM   57  H4  UNL     1      -6.211  -2.812  -1.882  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.134  -0.986   1.232  1.00  0.00           H  
HETATM   59  H6  UNL     1      -3.585   0.299   1.063  1.00  0.00           H  
HETATM   60  H7  UNL     1      -2.325  -1.369  -0.027  1.00  0.00           H  
HETATM   61  H8  UNL     1      -1.124  -0.794   1.788  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.100  -1.333   0.425  1.00  0.00           H  
HETATM   63  H10 UNL     1       1.141  -0.341   2.237  1.00  0.00           H  
HETATM   64  H11 UNL     1       3.263   0.294   1.542  1.00  0.00           H  
HETATM   65  H12 UNL     1       6.141  -2.378  -0.857  1.00  0.00           H  
HETATM   66  H13 UNL     1       4.915  -4.142  -2.049  1.00  0.00           H  
HETATM   67  H14 UNL     1       2.925  -4.861  -3.270  1.00  0.00           H  
HETATM   68  H15 UNL     1       0.954  -0.578  -2.826  1.00  0.00           H  
HETATM   69  H16 UNL     1       2.884   0.275  -1.628  1.00  0.00           H  
HETATM   70  H17 UNL     1       9.161  -0.674  -0.282  1.00  0.00           H  
HETATM   71  H18 UNL     1      11.790   0.927  -0.068  1.00  0.00           H  
HETATM   72  H19 UNL     1      10.170   2.944   1.707  1.00  0.00           H  
HETATM   73  H20 UNL     1       6.964   4.376   1.931  1.00  0.00           H  
HETATM   74  H21 UNL     1       2.765   3.232   1.838  1.00  0.00           H  
HETATM   75  H22 UNL     1       3.730   2.641   3.784  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.538   1.349   3.824  1.00  0.00           H  
HETATM   77  H24 UNL     1       1.367   3.342   4.549  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.153   2.338   1.535  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.900   1.797   3.895  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.421   0.862  -3.027  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.916   1.602  -3.769  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.969   0.299  -4.563  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.207  -0.177  -3.313  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.166   2.658  -2.390  1.00  0.00           H  
HETATM   85  H32 UNL     1      -1.721   3.286  -0.749  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.104   2.366   0.316  1.00  0.00           H  
HETATM   87  H34 UNL     1      -5.027   2.122  -1.710  1.00  0.00           H  
HETATM   88  H35 UNL     1      -7.185  -0.241  -0.855  1.00  0.00           H  
HETATM   89  H36 UNL     1      -7.602   1.082   0.718  1.00  0.00           H  
HETATM   90  H37 UNL     1      -8.834  -1.383   0.789  1.00  0.00           H  
HETATM   91  H38 UNL     1      -7.785  -2.969   2.202  1.00  0.00           H  
HETATM   92  H39 UNL     1      -8.113  -3.784   0.176  1.00  0.00           H  
HETATM   93  H40 UNL     1      -8.305  -1.690  -1.740  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   46   59
CONECT    7    8   41   60
CONECT    8    9
CONECT    9   10   61   62
CONECT   10   11   39   63
CONECT   11   12
CONECT   12   13   35   64
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   24
CONECT   16   17   17   23
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   21
CONECT   20   67
CONECT   21   22   23   23
CONECT   22   68
CONECT   23   69
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   70
CONECT   27   28   29   29
CONECT   28   71
CONECT   29   30   72
CONECT   30   31   32   32
CONECT   31   73
CONECT   32   33
CONECT   33   34   34
CONECT   35   36   37   74
CONECT   36   75
CONECT   37   38   39   76
CONECT   38   77
CONECT   39   40   78
CONECT   40   79
CONECT   41   42
CONECT   42   43   44   80
CONECT   43   81   82   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0301700
     RDKit          3D
Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -6.0265   -4.5926   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3014   -3.1037   -0.8150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3272   -2.4667   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -1.1500    0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6101   -0.4292   -0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    0.2958   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3045   -0.3569   -0.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2363    0.3329    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.4363    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    0.3258    1.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5356    0.7396    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.1801    1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5900    1.6312    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186    1.3007    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.1372   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -0.8994   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -2.1642   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -3.1722   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -2.9287   -2.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -3.9418   -3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.6839   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.4518   -2.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.6663   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -0.1135   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    0.6710    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    0.2855    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8569    1.1043    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    0.6838    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    2.2895    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    2.7153    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893    3.9093    1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    1.8729    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.1986    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    3.2693    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    2.1828    2.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6731    1.9121    3.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.0905    2.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0586    3.3060    3.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    1.5702    2.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7857    1.1799    3.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.4953   -1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.6974   -2.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4737    0.5822   -3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    1.9034   -1.7005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4635    2.5575   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    1.7312   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8024    2.2844   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8915   -0.6150    0.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0119    0.3904    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -1.7256    0.6380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3022   -2.1483    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6967   -2.8856   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5140   -2.6049   -1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -4.7729   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -4.9344    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6513   -5.1716   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -2.8124   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.9863    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    0.2994    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.3690   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.7936    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.3333    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.3412    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.2938    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -2.3783   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -4.1419   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -4.8612   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -0.5782   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.2752   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612   -0.6741   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    0.9275   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    2.9439    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    4.3758    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    3.2321    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    2.6412    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    1.3493    3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    3.3420    4.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.3385    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.7971    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.8621   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    1.6016   -3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.2992   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.1765   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.6578   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    3.2864   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    2.3663    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0265    2.1220   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.2409   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    1.0820    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -1.3829    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847   -2.9689    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128   -3.7843    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3048   -1.6903   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

CAS Registry Number

117-39-5

SMILES

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

InChI Identifier

InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1

InChI Key

ZKLZXRYXKRWGQP-RHZMNZKUSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	-0.1	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.01 m³·mol⁻¹	ChemAxon
Polarizability	71.98 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]+	252.75	32859911
AllCCS	[M+H-H2O]+	252.448	32859911
AllCCS	[M+Na]+	253.043	32859911
AllCCS	[M+NH4]+	252.984	32859911
AllCCS	[M-H]-	249.927	32859911
AllCCS	[M+Na-2H]-	253.759	32859911
AllCCS	[M+HCOO]-	258.061	32859911
DeepCCS	[M+H]+	253.244	30932474
DeepCCS	[M-H]-	251.429	30932474
DeepCCS	[M-2H]-	285.462	30932474
DeepCCS	[M+Na]+	259.339	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 10V, Positive-QTOF	splash10-0udu-0239243500-77690df76934e7ce8716	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 20V, Positive-QTOF	splash10-0udi-0239221000-f3fd081447ca593695d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 40V, Positive-QTOF	splash10-0udr-0739010000-4349da1dfc5ca7f6a521	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 10V, Negative-QTOF	splash10-0pb9-3549444700-b3b8eff7ba88511a1e1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 20V, Negative-QTOF	splash10-0udi-2849111100-ebce4699829fe1128c04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 40V, Negative-QTOF	splash10-0udi-4938000000-ad230a74a6f3df63fac9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 10V, Positive-QTOF	splash10-0udi-0009000200-62222de614861642eb37	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 20V, Positive-QTOF	splash10-14i0-0009000900-ca932e2f60905aed6105	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 10V, Negative-QTOF	splash10-0a4i-0000000900-1d5a356ed2cd4ce01e19	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 20V, Negative-QTOF	splash10-0pb9-0005000900-4ada7cba2af5e24276f8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside 40V, Negative-QTOF	splash10-0udi-0019000100-6dd74e50300c66d9f5b7	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

FDB000214

KNApSAcK ID

Not Available

Chemspider ID

8459401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10283929

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 Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside (HMDB0301700)

MOL for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

3D MOL for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

3D SDF for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

3D-SDF for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

PDB for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

3D PDB for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

SMILES for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

INCHI for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

Structure for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

3D Structure for HMDB0301700 (Quercetin 3-O-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra