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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:56:35 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035004

Secondary Accession Numbers

HMDB35004

Metabolite Identification

Common Name

Isovitexin 4',7-diglucoside

Description

Isovitexin 4',7-diglucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isovitexin 4',7-diglucoside has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make isovitexin 4',7-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 4',7-diglucoside.

Structure

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


  Mrv0541 05061308112D          

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

HMDB0035004
     RDKit          3D
Isovitexin 4',7-diglucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -0.3904    3.9555   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.7383   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.2658   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.9502    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.4669    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.8516    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.3478    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.5399    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.1478    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -0.5332    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433   -1.1793   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -0.9515   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    0.3827   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    1.4703   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691   -1.1488   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487   -2.0501   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.7374    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853   -1.7979    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790   -0.7405    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.4452    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    0.7672    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    1.2519    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.1432    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.5053    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.4569    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.0906   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.9457   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -2.3306    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -2.6610    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -3.8811    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -5.0150    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -4.8692    2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3912   -4.3053   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126   -3.5436   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -4.2386   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790   -4.3547   -2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -2.9063   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -3.0022   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    1.2478   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    1.6187   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.8899    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    3.0408    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    3.6280    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    4.8372    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    4.1383    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    5.3692    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    3.9493   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    5.0549   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.6415   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.8210   -2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    2.1805   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5952   -1.7309   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    0.4770   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9483   -0.1809    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -2.7919   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.6910    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882   -2.5978    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.0441    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    0.2321    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4308    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.2960   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -1.4689    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.6901    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793   -3.8022    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -5.9645    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -5.1923    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -5.6102    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -5.3612    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4101   -2.6052    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -5.0671   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5713    0.6480   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    2.8555    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2427    4.6247    3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708    4.3716    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    6.1192   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    4.0301   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4631    4.3381   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 37 80  1  0
 38 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 52 93  1  0
M  END


  Mrv0541 05061308112D          

 53 58  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 35  8  1  0  0  0  0
 36  9  1  0  0  0  0
 37 12  2  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 11  1  0  0  0  0
 48 32  1  0  0  0  0
 49 13  1  0  0  0  0
 49 14  1  0  0  0  0
 50 16  1  0  0  0  0
 50 31  1  0  0  0  0
 51 15  1  0  0  0  0
 51 33  1  0  0  0  0
 52 17  1  0  0  0  0
 52 32  1  0  0  0  0
 53 18  1  0  0  0  0
 53 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035004

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2

> <INCHI_KEY>
LJHWZNFWSHGYJS-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.83571933550124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-4.586767957999999

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.86817379460309

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08026022117093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953479534437

> <JCHEM_POLAR_SURFACE_AREA>
335.44000000000005

> <JCHEM_REFRACTIVITY>
170.32100000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035004
     RDKit          3D
Isovitexin 4',7-diglucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -0.3904    3.9555   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.7383   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.2658   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.9502    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.4669    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.8516    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.3478    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.5399    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.1478    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -0.5332    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433   -1.1793   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -0.9515   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    0.3827   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    1.4703   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691   -1.1488   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487   -2.0501   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.7374    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853   -1.7979    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790   -0.7405    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.4452    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    0.7672    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    1.2519    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.1432    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.5053    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.4569    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.0906   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.9457   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -2.3306    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -2.6610    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -3.8811    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -5.0150    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -4.8692    2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3912   -4.3053   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126   -3.5436   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -4.2386   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790   -4.3547   -2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -2.9063   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -3.0022   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    1.2478   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    1.6187   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.8899    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    3.0408    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    3.6280    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    4.8372    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    4.1383    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    5.3692    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    3.9493   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    5.0549   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.6415   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.8210   -2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    2.1805   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    3.4765   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    1.8168   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    2.9980   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -1.4762    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -2.3657    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.5066    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5952   -1.7309   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    0.4770   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.4125   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615    2.2572   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483   -0.1809    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -2.7919   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.6910    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882   -2.5978    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.0441    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    0.2321    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4308    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.2960   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -1.4689    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.6901    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793   -3.8022    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -5.9645    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -5.1923    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -5.6102    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -5.3612    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4101   -2.6052    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -5.0671   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435   -3.4450   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425   -2.1425   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -2.1427   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.6480   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    2.8555    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    3.7805    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    2.9254    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    4.6247    3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708    4.3716    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    6.1192   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    4.0301   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    5.5126   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    2.1268   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    2.0015   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    4.3381   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 39 51  1  0
 51 52  1  0
 51 53  2  0
 53  2  1  0
 22  5  1  0
 53 24  1  0
 19 10  1  0
 37 28  1  0
 49 40  1  0
  3 54  1  0
  6 55  1  0
  7 56  1  0
 10 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 25 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 52 93  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5   12   13                                                       
CONECT    6   14   15                                                       
CONECT    7   16   34                                                       
CONECT    8   17   35                                                       
CONECT    9   18   36                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    4   48                                                  
CONECT   12    5   19   37                                                  
CONECT   13    5   10   49                                                  
CONECT   14    6   19   49                                                  
CONECT   15    6   20   51                                                  
CONECT   16    7   21   50                                                  
CONECT   17    8   22   52                                                  
CONECT   18    9   23   53                                                  
CONECT   19   12   14   24                                                  
CONECT   20   15   24   31                                                  
CONECT   21   16   25   38                                                  
CONECT   22   17   26   39                                                  
CONECT   23   18   27   40                                                  
CONECT   24   19   20   41                                                  
CONECT   25   21   28   42                                                  
CONECT   26   22   29   43                                                  
CONECT   27   23   30   44                                                  
CONECT   28   25   31   45                                                  
CONECT   29   26   32   46                                                  
CONECT   30   27   33   47                                                  
CONECT   31   20   28   50                                                  
CONECT   32   29   48   52                                                  
CONECT   33   30   51   53                                                  
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   11   32                                                       
CONECT   49   13   14                                                       
CONECT   50   16   31                                                       
CONECT   51   15   33                                                       
CONECT   52   17   32                                                       
CONECT   53   18   33                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0035004
HETATM    1  O1  UNL     1      -0.390   3.956  -0.634  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.221   2.738  -0.367  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.078   2.266  -0.127  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.298   0.950   0.167  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.682   0.467   0.406  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.907  -0.852   0.732  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.184  -1.348   0.868  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.322  -0.540   0.681  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.558  -1.148   0.833  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.795  -0.533   0.500  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.143  -1.179  -0.712  1.00  0.00           O  
HETATM   12  C9  UNL     1       9.401  -0.951  -1.161  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.564   0.383  -1.888  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.284   1.470  -1.103  1.00  0.00           O  
HETATM   15  C11 UNL     1      10.469  -1.149  -0.129  1.00  0.00           C  
HETATM   16  O5  UNL     1      11.449  -2.050  -0.561  1.00  0.00           O  
HETATM   17  C12 UNL     1       9.843  -1.737   1.118  1.00  0.00           C  
HETATM   18  O6  UNL     1      10.785  -1.798   2.160  1.00  0.00           O  
HETATM   19  C13 UNL     1       8.779  -0.740   1.591  1.00  0.00           C  
HETATM   20  O7  UNL     1       9.500   0.445   1.876  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.099   0.767   0.363  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.785   1.252   0.230  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.288   0.143   0.225  1.00  0.00           O  
HETATM   24  C16 UNL     1      -0.962   0.505   0.012  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.981  -0.457   0.090  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.277  -0.091  -0.144  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.343  -0.946  -0.104  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.320  -2.331   0.074  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.080  -2.661   1.147  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.658  -3.881   1.222  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.794  -5.015   1.683  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.279  -4.869   2.956  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.391  -4.305  -0.042  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.513  -3.544  -0.252  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.410  -4.239  -1.213  1.00  0.00           C  
HETATM   36  O13 UNL     1      -6.179  -4.355  -2.398  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.751  -2.906  -1.263  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.605  -3.002  -2.063  1.00  0.00           O  
HETATM   39  C25 UNL     1      -3.567   1.248  -0.459  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.015   1.619  -0.653  1.00  0.00           C  
HETATM   41  O15 UNL     1      -5.466   1.890   0.607  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.992   3.041   0.997  1.00  0.00           C  
HETATM   43  C28 UNL     1      -5.059   3.628   2.089  1.00  0.00           C  
HETATM   44  O16 UNL     1      -5.580   4.837   2.554  1.00  0.00           O  
HETATM   45  C29 UNL     1      -6.261   4.138   0.035  1.00  0.00           C  
HETATM   46  O17 UNL     1      -5.690   5.369   0.466  1.00  0.00           O  
HETATM   47  C30 UNL     1      -5.797   3.949  -1.363  1.00  0.00           C  
HETATM   48  O18 UNL     1      -5.065   5.055  -1.867  1.00  0.00           O  
HETATM   49  C31 UNL     1      -5.200   2.642  -1.682  1.00  0.00           C  
HETATM   50  O19 UNL     1      -4.135   2.821  -2.587  1.00  0.00           O  
HETATM   51  C32 UNL     1      -2.573   2.180  -0.527  1.00  0.00           C  
HETATM   52  O20 UNL     1      -2.790   3.477  -0.807  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.233   1.817  -0.289  1.00  0.00           C  
HETATM   54  H1  UNL     1       1.863   2.998  -0.190  1.00  0.00           H  
HETATM   55  H2  UNL     1       2.022  -1.476   0.879  1.00  0.00           H  
HETATM   56  H3  UNL     1       4.344  -2.366   1.122  1.00  0.00           H  
HETATM   57  H4  UNL     1       7.623   0.507   0.219  1.00  0.00           H  
HETATM   58  H5  UNL     1       9.595  -1.731  -1.961  1.00  0.00           H  
HETATM   59  H6  UNL     1      10.577   0.477  -2.315  1.00  0.00           H  
HETATM   60  H7  UNL     1       8.881   0.412  -2.781  1.00  0.00           H  
HETATM   61  H8  UNL     1       9.861   2.257  -1.311  1.00  0.00           H  
HETATM   62  H9  UNL     1      10.948  -0.181   0.148  1.00  0.00           H  
HETATM   63  H10 UNL     1      10.960  -2.792  -1.019  1.00  0.00           H  
HETATM   64  H11 UNL     1       9.357  -2.691   0.933  1.00  0.00           H  
HETATM   65  H12 UNL     1      10.588  -2.598   2.708  1.00  0.00           H  
HETATM   66  H13 UNL     1       8.356  -1.044   2.568  1.00  0.00           H  
HETATM   67  H14 UNL     1      10.176   0.232   2.566  1.00  0.00           H  
HETATM   68  H15 UNL     1       5.937   1.431   0.218  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.688   2.296  -0.013  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.699  -1.469   0.334  1.00  0.00           H  
HETATM   71  H18 UNL     1      -3.283  -2.690   0.223  1.00  0.00           H  
HETATM   72  H19 UNL     1      -6.479  -3.802   2.000  1.00  0.00           H  
HETATM   73  H20 UNL     1      -5.382  -5.965   1.665  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.920  -5.192   1.017  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.527  -5.610   3.566  1.00  0.00           H  
HETATM   76  H23 UNL     1      -6.683  -5.361   0.071  1.00  0.00           H  
HETATM   77  H24 UNL     1      -7.410  -2.605   0.049  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.679  -5.067  -1.139  1.00  0.00           H  
HETATM   79  H26 UNL     1      -6.543  -3.445  -2.559  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.443  -2.143  -1.744  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.460  -2.143  -2.557  1.00  0.00           H  
HETATM   82  H29 UNL     1      -5.571   0.648  -0.950  1.00  0.00           H  
HETATM   83  H30 UNL     1      -6.943   2.855   1.593  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.058   3.780   1.642  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.948   2.925   2.930  1.00  0.00           H  
HETATM   86  H33 UNL     1      -6.243   4.625   3.276  1.00  0.00           H  
HETATM   87  H34 UNL     1      -7.371   4.372   0.055  1.00  0.00           H  
HETATM   88  H35 UNL     1      -6.078   6.119  -0.018  1.00  0.00           H  
HETATM   89  H36 UNL     1      -6.757   4.030  -1.999  1.00  0.00           H  
HETATM   90  H37 UNL     1      -4.546   5.513  -1.185  1.00  0.00           H  
HETATM   91  H38 UNL     1      -5.981   2.127  -2.432  1.00  0.00           H  
HETATM   92  H39 UNL     1      -3.943   2.002  -3.097  1.00  0.00           H  
HETATM   93  H40 UNL     1      -2.463   4.338  -0.941  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   53
CONECT    3    4    4   54
CONECT    4    5   23
CONECT    5    6    6   22
CONECT    6    7   55
CONECT    7    8    8   56
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   57
CONECT   11   12
CONECT   12   13   15   58
CONECT   13   14   59   60
CONECT   14   61
CONECT   15   16   17   62
CONECT   16   63
CONECT   17   18   19   64
CONECT   18   65
CONECT   19   20   66
CONECT   20   67
CONECT   21   22   22   68
CONECT   22   69
CONECT   23   24
CONECT   24   25   25   53
CONECT   25   26   70
CONECT   26   27   39   39
CONECT   27   28
CONECT   28   29   37   71
CONECT   29   30
CONECT   30   31   33   72
CONECT   31   32   73   74
CONECT   32   75
CONECT   33   34   35   76
CONECT   34   77
CONECT   35   36   37   78
CONECT   36   79
CONECT   37   38   80
CONECT   38   81
CONECT   39   40   51
CONECT   40   41   49   82
CONECT   41   42
CONECT   42   43   45   83
CONECT   43   44   84   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   49   89
CONECT   48   90
CONECT   49   50   91
CONECT   50   92
CONECT   51   52   53   53
CONECT   52   93
END

HMDB0035004
     RDKit          3D
Isovitexin 4',7-diglucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
   -0.3904    3.9555   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    2.7383   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.2658   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.9502    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.4669    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -0.8516    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.3478    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -0.5399    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.1478    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -0.5332    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433   -1.1793   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -0.9515   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    0.3827   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    1.4703   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4691   -1.1488   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487   -2.0501   -0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.7374    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853   -1.7979    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790   -0.7405    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.4452    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    0.7672    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    1.2519    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.1432    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.5053    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -0.4569    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.0906   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -0.9457   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -2.3306    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -2.6610    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -3.8811    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -5.0150    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -4.8692    2.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3912   -4.3053   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126   -3.5436   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -4.2386   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790   -4.3547   -2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -2.9063   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -3.0022   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    1.2478   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    1.6187   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.8899    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919    3.0408    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    3.6280    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802    4.8372    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613    4.1383    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    5.3692    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    3.9493   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    5.0549   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.6415   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.8210   -2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    2.1805   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    3.4765   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    1.8168   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    2.9980   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -1.4762    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -2.3657    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.5066    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5952   -1.7309   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    0.4770   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.4125   -2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615    2.2572   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483   -0.1809    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -2.7919   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.6910    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882   -2.5978    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.0441    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    0.2321    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4308    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.2960   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -1.4689    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.6901    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793   -3.8022    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -5.9645    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -5.1923    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -5.6102    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831   -5.3612    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4101   -2.6052    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -5.0671   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435   -3.4450   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425   -2.1425   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -2.1427   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.6480   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    2.8555    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    3.7805    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    2.9254    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    4.6247    3.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708    4.3716    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    6.1192   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570    4.0301   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    5.5126   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9811    2.1268   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    2.0015   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    4.3381   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 39 51  1  0
 51 52  1  0
 51 53  2  0
 53  2  1  0
 22  5  1  0
 53 24  1  0
 19 10  1  0
 37 28  1  0
 49 40  1  0
  3 54  1  0
  6 55  1  0
  7 56  1  0
 10 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 25 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 40 82  1  0
 42 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 52 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2

InChI Key

LJHWZNFWSHGYJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Polyol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035004)
Cytoplasm (HMDB: HMDB0035004)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035004)

Source

Exogenous

Exogenous (HMDB: HMDB0035004)

Food

Food (HMDB: HMDB0035004)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0035004)
Poaceae (HMDB: HMDB0035004)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035004)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.52 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	335.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.32 m³·mol⁻¹	ChemAxon
Polarizability	73.84 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
DeepCCS	[M+H]+	257.587	30932474
DeepCCS	[M-H]-	255.725	30932474
DeepCCS	[M-2H]-	288.964	30932474
DeepCCS	[M+Na]+	263.302	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	256.5	32859911
AllCCS	[M+NH4]+	257.4	32859911
AllCCS	[M+Na]+	257.5	32859911
AllCCS	[M-H]-	260.3	32859911
AllCCS	[M+Na-2H]-	264.3	32859911
AllCCS	[M+HCOO]-	268.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.95 minutes	32390414
Predicted by Siyang on May 30, 2022	12.635 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	398.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1527.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	396.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	407.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	988.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	772.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	198.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1264.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	571.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	489.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	467.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isovitexin 4',7-diglucoside	OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O	5644.8	Standard polar	33892256
Isovitexin 4',7-diglucoside	OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O	6074.3	Standard non polar	33892256
Isovitexin 4',7-diglucoside	OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O	7146.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 4',7-diglucoside GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 10V, Positive-QTOF	splash10-004s-0000290400-481784bfa18eb29e75b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 20V, Positive-QTOF	splash10-003r-0000890000-f0f991e1f6215e2c0b6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 40V, Positive-QTOF	splash10-001i-0000952000-e365fbb1d47224b5c657	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 10V, Negative-QTOF	splash10-0a73-0000274900-3a78cbd2a5db27506607	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 20V, Negative-QTOF	splash10-0fbc-1100391300-0271ba91f65eac5ce930	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 40V, Negative-QTOF	splash10-00bc-1000950000-84edc62546be664e41c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 10V, Negative-QTOF	splash10-0a4i-0000000900-c5b83b88ac8210c3b951	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 20V, Negative-QTOF	splash10-0a4l-0000050900-a1808f2f2367e5109cf9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 40V, Negative-QTOF	splash10-0006-0000090100-58edfb52b271c0b6b5e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 10V, Positive-QTOF	splash10-052b-0000090400-5542f42f4fc1c87f2af3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 20V, Positive-QTOF	splash10-0002-0000090100-3fb7615dd184bbdd72f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 4',7-diglucoside 40V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013608

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751646

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Isovitexin 4',7-diglucoside (HMDB0035004)

MOL for HMDB0035004 (Isovitexin 4',7-diglucoside)

3D MOL for HMDB0035004 (Isovitexin 4',7-diglucoside)

3D SDF for HMDB0035004 (Isovitexin 4',7-diglucoside)

3D-SDF for HMDB0035004 (Isovitexin 4',7-diglucoside)

PDB for HMDB0035004 (Isovitexin 4',7-diglucoside)

3D PDB for HMDB0035004 (Isovitexin 4',7-diglucoside)

SMILES for HMDB0035004 (Isovitexin 4',7-diglucoside)

INCHI for HMDB0035004 (Isovitexin 4',7-diglucoside)

Structure for HMDB0035004 (Isovitexin 4',7-diglucoside)

3D Structure for HMDB0035004 (Isovitexin 4',7-diglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra