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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:09:21 UTC

Update Date

2021-09-23 17:09:22 UTC

HMDB ID

HMDB0302355

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside)

Description

Isorhamnetin 3-o-(beta-d-glucopyranosyl-(1->6)-beta-d-glucopyranoside) 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. Isorhamnetin 3-o-(beta-d-glucopyranosyl-(1->6)-beta-d-glucopyranoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-o-(beta-d-glucopyranosyl-(1->6)-beta-d-glucopyranoside) can be found in red beetroot, which makes isorhamnetin 3-o-(beta-d-glucopyranosyl-(1->6)-beta-d-glucopyranoside) a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212562D          

 45 49  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7085   -7.2636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9940   -7.6761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2796   -7.2636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2796   -6.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4349   -7.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -6.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -7.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -8.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -6.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 29  1  0  0  0  0
  4 22  1  0  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
 28 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 40 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 36 42  1  1  0  0  0
 37 43  1  6  0  0  0
 38 44  1  1  0  0  0
 42 45  1  0  0  0  0
M  END

HMDB0302355
     RDKit          3D
Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.3743    4.2419   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    3.6370   -1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.3825   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    1.5133   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    0.2704   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.6948    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -1.7343    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.6566    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -3.6881    2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -4.6946    3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -5.7323    3.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -4.6445    3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1727   -3.6482    3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.6159    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.5893    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.4899    2.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.5953    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.4007    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    0.1261   -0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2393   -0.0236   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.7906   -1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519   -1.0636   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.2109   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    0.1247   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3880    0.7507    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.5396    1.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6875    1.0938    3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    0.9478    3.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    1.3379    0.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8706    1.4745    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    0.5954   -0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5632    1.1572   -1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.6786   -1.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0806   -0.1277   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.1085   -2.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3522   -0.9182   -3.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.2293   -2.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577    2.1900   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.1142   -1.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1207    0.8033   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.0877   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9365    2.8604   -2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0751    3.8356   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.8630   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5825   -6.5824    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -5.4354    4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.1106    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.8811   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7490   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.5851    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -1.5917   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.9497    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.5375    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.5509    3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.1816    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9205   -0.4502   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6030   -1.8639   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6325    2.6397   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5680    3.7743   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 10 12  2  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
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 32 34  1  0
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  5 42  2  0
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 44  3  1  0
 18  6  2  0
 40 20  1  0
 15  8  1  0
 34 25  1  0
  1 46  1  0
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  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
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 20 54  1  6
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 29 62  1  0
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 32 65  1  1
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 34 67  1  6
 35 68  1  0
 36 69  1  6
 37 70  1  0
 38 71  1  6
 39 72  1  0
 40 73  1  1
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END


  Mrv0541 02241212562D          

 45 49  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -3.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -6.4386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7085   -7.2636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9940   -7.6761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2796   -7.2636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2796   -6.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4349   -7.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -6.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -7.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -8.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -6.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 29  1  0  0  0  0
  4 22  1  0  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
 28 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 40 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 36 42  1  1  0  0  0
 37 43  1  6  0  0  0
 38 44  1  1  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302355

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1

> <INCHI_KEY>
GPZLFWVUSQREQH-QDYVESOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
60.24870528244537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.7697768856666665

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762786102671102

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132191618413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043828816

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
146.1711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302355
     RDKit          3D
Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.3743    4.2419   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    3.6370   -1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.3825   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    1.5133   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    0.2704   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.6948    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -1.7343    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.6566    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -3.6881    2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -4.6946    3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -5.7323    3.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -4.6445    3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -3.6102    3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.6482    3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.6159    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.5893    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.4899    2.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.5953    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.4007    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    0.1261   -0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2393   -0.0236   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.7906   -1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519   -1.0636   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.2109   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    0.1247   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3880    0.7507    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.5396    1.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6875    1.0938    3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    0.9478    3.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    1.3379    0.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8706    1.4745    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    0.5954   -0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5632    1.1572   -1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.6786   -1.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0806   -0.1277   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.1085   -2.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3522   -0.9182   -3.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.2293   -2.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577    2.1900   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.1142   -1.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1207    0.8033   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.0877   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061    0.7457   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    1.9877   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    2.8604   -2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    5.3418   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    4.0136   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    3.8356   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.8630   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -3.6670    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825   -6.5824    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -5.4354    4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.1106    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.8811   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7490   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.5851    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -1.5917   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.9497    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.5375    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.5509    3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.1816    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.2276    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    2.3227    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    2.3405    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -0.4502   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    0.5357   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.7401   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.4473   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.0953   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -1.8639   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    1.5681   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    2.6397   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.1347   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.5336   -3.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.0801   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.4378   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    3.7743   -2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 18  6  2  0
 40 20  1  0
 15  8  1  0
 34 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 20 54  1  6
 22 55  1  6
 23 56  1  0
 23 57  1  0
 25 58  1  1
 27 59  1  1
 28 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  6
 31 64  1  0
 32 65  1  1
 33 66  1  0
 34 67  1  6
 35 68  1  0
 36 69  1  6
 37 70  1  0
 38 71  1  6
 39 72  1  0
 40 73  1  1
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  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       6.147   2.611   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.813   1.841   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.813   0.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.147  -0.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.147  -2.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.813  -2.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.479  -2.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.479  -0.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.146  -2.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.146  -4.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.812  -5.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.812  -6.629   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.522  -4.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.855  -5.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.189  -4.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.189  -2.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.855  -2.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.522  -2.779   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.812  -2.009   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.523  -2.009   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.855  -6.629   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.480   0.301   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.146  -7.399   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.146  -8.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.479  -9.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.813  -8.939   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.813  -7.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.479  -6.629   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.479  -5.089   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.147  -6.629   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.147  -9.709   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.479 -11.249   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.812  -9.709   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.812 -11.249   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.855 -11.249   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.189 -12.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.189 -13.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.855 -14.329   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.522 -13.559   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.522 -12.019   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.812 -14.329   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.523 -11.249   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.523 -14.329   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.855 -15.869   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.856 -12.019   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22    4                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   10   28                                                       
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24   34                                                       
CONECT   34   33   40                                                       
CONECT   35   36   40                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   34   35   39                                                  
CONECT   41   39                                                            
CONECT   42   36   45                                                       
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0302355
HETATM    1  C1  UNL     1      -3.374   4.242  -1.238  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.570   3.637  -1.653  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.019   2.383  -1.310  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.305   1.513  -0.465  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.751   0.270  -0.126  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.055  -0.695   0.708  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.786  -1.734   1.187  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.302  -2.657   1.942  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.103  -3.688   2.395  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.633  -4.695   3.201  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.474  -5.732   3.646  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.310  -4.645   3.552  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.458  -3.610   3.112  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.173  -3.648   3.512  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.962  -2.616   2.304  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.183  -1.589   1.845  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.982  -1.490   2.128  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.749  -0.595   1.017  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.907   0.401   0.573  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.095   0.126  -0.566  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.239  -0.024  -0.149  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.937  -0.791  -1.082  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.352  -1.064  -0.641  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.951   0.211  -0.503  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.278   0.125  -0.098  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.388   0.751   1.123  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.669   0.540   1.632  1.00  0.00           C  
HETATM   28  C19 UNL     1       5.687   1.094   3.039  1.00  0.00           C  
HETATM   29  O10 UNL     1       6.907   0.948   3.662  1.00  0.00           O  
HETATM   30  C20 UNL     1       6.615   1.338   0.728  1.00  0.00           C  
HETATM   31  O11 UNL     1       7.871   1.475   1.266  1.00  0.00           O  
HETATM   32  C21 UNL     1       6.625   0.595  -0.602  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.563   1.157  -1.453  1.00  0.00           O  
HETATM   34  C22 UNL     1       5.218   0.679  -1.150  1.00  0.00           C  
HETATM   35  O13 UNL     1       5.081  -0.128  -2.284  1.00  0.00           O  
HETATM   36  C23 UNL     1       0.918  -0.108  -2.434  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.352  -0.918  -3.404  1.00  0.00           O  
HETATM   38  C24 UNL     1       0.212   1.229  -2.329  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.958   2.190  -1.691  1.00  0.00           O  
HETATM   40  C25 UNL     1      -1.147   1.114  -1.665  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.121   0.803  -2.631  1.00  0.00           O  
HETATM   42  C26 UNL     1      -5.989  -0.088  -0.684  1.00  0.00           C  
HETATM   43  C27 UNL     1      -6.706   0.746  -1.513  1.00  0.00           C  
HETATM   44  C28 UNL     1      -6.237   1.988  -1.839  1.00  0.00           C  
HETATM   45  O17 UNL     1      -6.937   2.860  -2.677  1.00  0.00           O  
HETATM   46  H1  UNL     1      -3.539   5.342  -1.158  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.621   4.014  -2.030  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.075   3.836  -0.267  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.389   1.863  -0.062  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.143  -3.667   2.078  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.582  -6.582   3.111  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.930  -5.435   4.189  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.391  -3.111   3.382  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.390  -0.881  -0.975  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.413  -1.749  -1.182  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.403  -1.585   0.318  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.926  -1.592  -1.428  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.517  -0.950   0.013  1.00  0.00           H  
HETATM   59  H14 UNL     1       5.948  -0.537   1.622  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.933   0.551   3.620  1.00  0.00           H  
HETATM   61  H16 UNL     1       5.405   2.182   2.943  1.00  0.00           H  
HETATM   62  H17 UNL     1       6.923   0.228   4.328  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.121   2.323   0.525  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.237   2.340   0.968  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.920  -0.450  -0.418  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.818   0.536  -2.181  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.987   1.740  -1.363  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.877   0.447  -3.065  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.962   0.095  -2.725  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.603  -1.864  -3.155  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.025   1.568  -3.369  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.632   2.640  -2.293  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.372   2.135  -1.259  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.135   1.534  -3.304  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.350  -1.080  -0.418  1.00  0.00           H  
HETATM   76  H31 UNL     1      -7.657   0.438  -1.926  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.568   3.774  -2.904  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   42   42
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   40   54
CONECT   21   22
CONECT   22   23   36   55
CONECT   23   24   56   57
CONECT   24   25
CONECT   25   26   34   58
CONECT   26   27
CONECT   27   28   30   59
CONECT   28   29   60   61
CONECT   29   62
CONECT   30   31   32   63
CONECT   31   64
CONECT   32   33   34   65
CONECT   33   66
CONECT   34   35   67
CONECT   35   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   40   71
CONECT   39   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43   75
CONECT   43   44   44   76
CONECT   44   45
CONECT   45   77
END

HMDB0302355
     RDKit          3D
Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside)
 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.3743    4.2419   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703    3.6370   -1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.3825   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    1.5133   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    0.2704   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -0.6948    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -1.7343    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.6566    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -3.6881    2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -4.6946    3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -5.7323    3.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -4.6445    3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -3.6102    3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -3.6482    3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -2.6159    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.5893    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.4899    2.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.5953    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.4007    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    0.1261   -0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2393   -0.0236   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.7906   -1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3519   -1.0636   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.2109   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    0.1247   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3880    0.7507    1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    0.5396    1.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6875    1.0938    3.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    0.9478    3.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    1.3379    0.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8706    1.4745    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    0.5954   -0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5632    1.1572   -1.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.6786   -1.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0806   -0.1277   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -0.1085   -2.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3522   -0.9182   -3.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.2293   -2.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9577    2.1900   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    1.1142   -1.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1207    0.8033   -2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.0877   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061    0.7457   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    1.9877   -1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    2.8604   -2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    5.3418   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    4.0136   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    3.8356   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.8630   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -3.6670    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825   -6.5824    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -5.4354    4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.1106    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.8811   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7490   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.5851    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -1.5917   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.9497    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.5375    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.5509    3.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    2.1816    2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.2276    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    2.3227    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    2.3405    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -0.4502   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    0.5357   -2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.7401   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.4473   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    0.0953   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -1.8639   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    1.5681   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    2.6397   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.1347   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.5336   -3.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.0801   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.4378   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680    3.7743   -2.9036 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

Value	Source
Isorhamnetin 3-O-(b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside)	Generator
Isorhamnetin 3-O-(β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside)	Generator

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O

InChI Identifier

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1

InChI Key

GPZLFWVUSQREQH-QDYVESOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302355)

Food

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.44	ALOGPS
logP	-1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	60.25 Å³	ChemAxon
Number of Rings	5	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]+	236.841	32859911
AllCCS	[M+H-H2O]+	235.778	32859911
AllCCS	[M+Na]+	238.052	32859911
AllCCS	[M+NH4]+	237.788	32859911
AllCCS	[M-H]-	233.473	32859911
AllCCS	[M+Na-2H]-	235.991	32859911
AllCCS	[M+HCOO]-	238.888	32859911
DeepCCS	[M+H]+	231.704	30932474
DeepCCS	[M-H]-	229.98	30932474
DeepCCS	[M-2H]-	264.012	30932474
DeepCCS	[M+Na]+	238.033	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside),2TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5579.8	Semi standard non polar	33892256
Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside),2TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5209.4	Standard non polar	33892256
Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside),2TBDMS,isomer #27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7836.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 10V, Positive-QTOF	splash10-01b9-0119108000-43a0fb29a2c405c91e82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 20V, Positive-QTOF	splash10-014i-0139101000-408b64522dc8255336ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 40V, Positive-QTOF	splash10-0gb9-1639000000-e2fd54801841054cc54d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 10V, Negative-QTOF	splash10-00kr-2526209000-94fb8ba71b065c2d414a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 20V, Negative-QTOF	splash10-014i-3769103000-a262ceb2c297029b393c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 40V, Negative-QTOF	splash10-014j-3396000000-c42341fc30e76d75e50e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 10V, Positive-QTOF	splash10-014i-0009002000-b72ebb08e53d66b34d35	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 20V, Positive-QTOF	splash10-014o-0009009000-2ca84d66fb96b95ea486	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 10V, Negative-QTOF	splash10-000i-0000009000-f51605a29511937e6ea1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 20V, Negative-QTOF	splash10-000i-0005009000-e234745c829722ae7200	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) 40V, Negative-QTOF	splash10-03di-0019001000-7a93fc18fc1b40213765	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

FDB004265

KNApSAcK ID

Not Available

Chemspider ID

4589787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488387

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 Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) (HMDB0302355)

MOL for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

3D MOL for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

3D SDF for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

3D-SDF for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

PDB for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

3D PDB for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

SMILES for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

INCHI for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

Structure for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

3D Structure for HMDB0302355 (Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra