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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:06:23 UTC

Update Date

2021-09-23 22:06:25 UTC

HMDB ID

HMDB0302956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-neohesperidoside

Description

3-{[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 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. Based on a literature review very few articles have been published on 3-{[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one.

Structure

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


  Mrv0541 02241221192D          

 43 47  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   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
   -2.1434   -0.4125    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
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
  5 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
  4 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END

HMDB0302956
     RDKit          3D
Quercetin 3-O-neohesperidoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.4936    0.5927   -4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.1014   -3.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    0.8125   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    0.0021   -1.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4704   -0.7044   -1.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -0.7864   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    0.1383    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.2895   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.4133   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    2.5851   -2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    3.6170   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    4.8076   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    3.4999   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889    4.5462   -0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.3431   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.0026    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.9761    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -1.0601    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -2.0680    4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.1303    5.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -3.0276    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -2.9828    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.9644    2.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.9498    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -1.8536    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.6949    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8611   -1.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1263   -0.1208   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.1184    0.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9093    1.1786    0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.4142    1.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7137    2.4210    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    2.0162    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.2059    2.5792 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2323    0.6170    3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -0.8347    1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0411   -0.6655    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.8511    0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7292   -2.2065    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.7854   -2.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617   -1.9237   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.3696   -3.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528   -2.0063   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.1647   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.2740   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.2313   -4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3128   -4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.6787   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.5942   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.6801   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4853    5.3675   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5106   -0.2855    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248   -2.6621    5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.8116    4.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -4.1198    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.4147   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.7214    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.8998    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    3.4225    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    2.5747    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    2.3954   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.1742    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    1.0821    4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.8208    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.5713    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.4194   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -2.6742    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.8095   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.2055   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -1.7580   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -2.7271   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 29 30  1  0
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 27 40  1  0
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 42 43  1  0
 42  2  1  0
 25  6  1  0
 38 29  1  0
 15  8  1  0
 24 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  4 48  1  1
  9 49  1  0
 10 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
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 27 58  1  1
 29 59  1  1
 31 60  1  1
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  1
 43 73  1  0
M  END


  Mrv0541 02241221192D          

 43 47  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    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
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
  5 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
  4 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302956

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/m0/s1

> <INCHI_KEY>
DFNXNCCYQRPZMD-QBPMGZHBSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
56.81667940066255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451121037514051

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960689910189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.1451

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302956
     RDKit          3D
Quercetin 3-O-neohesperidoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.4936    0.5927   -4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.1014   -3.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    0.8125   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    0.0021   -1.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4704   -0.7044   -1.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -0.7864   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    0.1383    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.2895   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.4133   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    2.5851   -2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    3.6170   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    4.8076   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    3.4999   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889    4.5462   -0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.3431   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.0026    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.9761    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -1.0601    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -2.0680    4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.1303    5.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -3.0276    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -2.9828    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.9644    2.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.9498    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -1.8536    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.6949    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8611   -1.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1263   -0.1208   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.1184    0.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9093    1.1786    0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.4142    1.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7137    2.4210    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    2.0162    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.2059    2.5792 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2323    0.6170    3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -0.8347    1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0411   -0.6655    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.8511    0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7292   -2.2065    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.7854   -2.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617   -1.9237   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.3696   -3.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528   -2.0063   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.1647   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.2740   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.2313   -4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3128   -4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.6787   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.5942   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.6801   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    5.0328   -3.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853    5.3675   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    2.2695    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -0.2855    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248   -2.6621    5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.8116    4.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -4.1198    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.4147   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.7214    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.8998    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    3.4225    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    2.5747    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    2.3954   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.1742    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    1.0821    4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.8208    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.5713    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.4194   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -2.6742    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.8095   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.2055   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -1.7580   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -2.7271   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 25  6  1  0
 38 29  1  0
 15  8  1  0
 24 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  4 48  1  1
  9 49  1  0
 10 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 23 57  1  0
 27 58  1  1
 29 59  1  1
 31 60  1  1
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  1
 43 73  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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21   14                                                            
CONECT   22   10   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42    4                                                            
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0302956
HETATM    1  C1  UNL     1       1.494   0.593  -4.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.173   0.101  -3.485  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.128   0.813  -2.347  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.256   0.002  -1.221  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.470  -0.704  -1.184  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.328  -0.786  -0.089  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.304   0.138   0.099  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.599   1.289  -0.790  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.216   1.413  -2.074  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.512   2.585  -2.769  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.192   3.617  -2.157  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.513   4.808  -2.802  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.592   3.500  -0.838  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.289   4.546  -0.202  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.292   2.343  -0.174  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.072  -0.003   1.186  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.904  -0.976   2.026  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.747  -1.060   3.146  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.618  -2.068   4.070  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.475  -2.130   5.184  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.652  -3.028   3.921  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.780  -2.983   2.809  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.846  -3.964   2.724  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.942  -1.950   1.898  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.117  -1.854   0.792  1.00  0.00           C  
HETATM   26  O8  UNL     1      -1.213  -2.695   0.582  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.984  -0.861  -1.080  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.126  -0.121  -0.879  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.674  -0.118   0.385  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.909   1.179   0.754  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.590   1.414   1.903  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.714   2.421   1.746  1.00  0.00           C  
HETATM   33  O11 UNL     1       5.664   2.016   0.827  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.140   0.206   2.579  1.00  0.00           C  
HETATM   35  O12 UNL     1       5.232   0.617   3.382  1.00  0.00           O  
HETATM   36  C24 UNL     1       4.659  -0.835   1.656  1.00  0.00           C  
HETATM   37  O13 UNL     1       6.041  -0.666   1.418  1.00  0.00           O  
HETATM   38  C25 UNL     1       3.989  -0.851   0.316  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.729  -2.207   0.038  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.152  -1.785  -2.224  1.00  0.00           C  
HETATM   41  O15 UNL     1       2.462  -1.924  -2.685  1.00  0.00           O  
HETATM   42  C27 UNL     1       0.222  -1.370  -3.326  1.00  0.00           C  
HETATM   43  O16 UNL     1       0.553  -2.006  -4.538  1.00  0.00           O  
HETATM   44  H1  UNL     1       2.097   1.165  -3.294  1.00  0.00           H  
HETATM   45  H2  UNL     1       1.367   1.274  -4.894  1.00  0.00           H  
HETATM   46  H3  UNL     1       2.134  -0.231  -4.399  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.580   0.313  -4.305  1.00  0.00           H  
HETATM   48  H5  UNL     1      -0.240   0.679  -0.352  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.718   0.594  -2.563  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.202   2.680  -3.796  1.00  0.00           H  
HETATM   51  H8  UNL     1      -4.290   5.033  -3.749  1.00  0.00           H  
HETATM   52  H9  UNL     1      -5.485   5.367  -0.724  1.00  0.00           H  
HETATM   53  H10 UNL     1      -4.618   2.269   0.875  1.00  0.00           H  
HETATM   54  H11 UNL     1      -5.511  -0.286   3.246  1.00  0.00           H  
HETATM   55  H12 UNL     1      -6.325  -2.662   5.052  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.561  -3.812   4.652  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.170  -4.120   2.066  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.834  -1.415  -0.149  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.075  -0.721   1.116  1.00  0.00           H  
HETATM   60  H17 UNL     1       2.869   1.900   2.627  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.325   3.423   1.437  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.196   2.575   2.729  1.00  0.00           H  
HETATM   63  H20 UNL     1       5.559   2.395  -0.060  1.00  0.00           H  
HETATM   64  H21 UNL     1       3.391  -0.174   3.326  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.876   1.082   4.197  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.554  -1.821   2.201  1.00  0.00           H  
HETATM   67  H24 UNL     1       6.466  -0.571   2.330  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.609  -0.419  -0.493  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.598  -2.674   0.079  1.00  0.00           H  
HETATM   70  H27 UNL     1       0.846  -2.810  -1.907  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.058  -1.206  -2.421  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.788  -1.758  -3.080  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.186  -2.727  -4.304  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   42   47
CONECT    3    4
CONECT    4    5   27   48
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   16
CONECT    8    9    9   15
CONECT    9   10   49
CONECT   10   11   11   50
CONECT   11   12   13
CONECT   12   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   53
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   54
CONECT   19   20   21   21
CONECT   20   55
CONECT   21   22   56
CONECT   22   23   24   24
CONECT   23   57
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   40   58
CONECT   28   29
CONECT   29   30   38   59
CONECT   30   31
CONECT   31   32   34   60
CONECT   32   33   61   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   68
CONECT   39   69
CONECT   40   41   42   70
CONECT   41   71
CONECT   42   43   72
CONECT   43   73
END

HMDB0302956
     RDKit          3D
Quercetin 3-O-neohesperidoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    1.4936    0.5927   -4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.1014   -3.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1284    0.8125   -2.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    0.0021   -1.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4704   -0.7044   -1.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -0.7864   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    0.1383    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.2895   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.4133   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    2.5851   -2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    3.6170   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    4.8076   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    3.4999   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889    4.5462   -0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.3431   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -0.0026    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.9761    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -1.0601    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177   -2.0680    4.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.1303    5.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -3.0276    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -2.9828    2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.9644    2.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.9498    1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -1.8536    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.6949    0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8611   -1.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1263   -0.1208   -0.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.1184    0.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9093    1.1786    0.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.4142    1.9033 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7137    2.4210    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    2.0162    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    0.2059    2.5792 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2323    0.6170    3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593   -0.8347    1.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0411   -0.6655    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.8511    0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7292   -2.2065    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.7854   -2.2242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617   -1.9237   -2.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.3696   -3.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528   -2.0063   -4.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.1647   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.2740   -4.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.2313   -4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3128   -4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    0.6787   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.5942   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018    2.6801   -3.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    5.0328   -3.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853    5.3675   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    2.2695    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -0.2855    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3248   -2.6621    5.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.8116    4.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -4.1198    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.4147   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.7214    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.8998    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    3.4225    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    2.5747    2.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589    2.3954   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.1742    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    1.0821    4.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -1.8208    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.5713    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.4194   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -2.6742    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.8095   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.2055   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   -1.7580   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -2.7271   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  2  1  0
 25  6  1  0
 38 29  1  0
 15  8  1  0
 24 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  4 48  1  1
  9 49  1  0
 10 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 23 57  1  0
 27 58  1  1
 29 59  1  1
 31 60  1  1
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  1
 41 71  1  0
 42 72  1  1
 43 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Black elderberry (FooDB: FOOD00166)

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	0.18	ALOGPS
logP	-0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	56.82 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]+	231.942	32859911
AllCCS	[M+H-H2O]+	230.687	32859911
AllCCS	[M+Na]+	233.386	32859911
AllCCS	[M+NH4]+	233.069	32859911
AllCCS	[M-H]-	228.226	32859911
AllCCS	[M+Na-2H]-	230.287	32859911
AllCCS	[M+HCOO]-	232.69	32859911
DeepCCS	[M+H]+	221.411	30932474
DeepCCS	[M-H]-	219.586	30932474
DeepCCS	[M-2H]-	253.258	30932474
DeepCCS	[M+Na]+	227.033	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 10V, Positive-QTOF	splash10-0udi-0329722000-59988963a8935d48e465	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 20V, Positive-QTOF	splash10-0udi-0239300000-f4dc9d9e62e41a2ede0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 40V, Positive-QTOF	splash10-0udr-1946100000-d9ba4bfb604d17b4b5d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 10V, Negative-QTOF	splash10-0pdi-3519635000-077f6fb9d8c109238070	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 20V, Negative-QTOF	splash10-0udi-2729310000-b2a44b15a95550221993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 40V, Negative-QTOF	splash10-0udi-4924000000-113212d1a42baefe399a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 10V, Positive-QTOF	splash10-03di-0000009000-5c4a382bca477bf51f4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 20V, Positive-QTOF	splash10-03di-0000009000-44ad94dc3b92ed53e09c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 40V, Positive-QTOF	splash10-0w29-1900113000-415b4e72a4c45e739d03	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 10V, Negative-QTOF	splash10-0a4i-0000009000-1ea49cb9e9478782e791	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 20V, Negative-QTOF	splash10-0a4i-0400019000-14dbad45df48d3759ede	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-neohesperidoside 40V, Negative-QTOF	splash10-0rs3-1910021000-a84bfce2e1d55f2300f4	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

FDB007046

KNApSAcK ID

Not Available

Chemspider ID

59696420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11968884

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-O-neohesperidoside (HMDB0302956)

MOL for HMDB0302956 (Quercetin 3-O-neohesperidoside)

3D MOL for HMDB0302956 (Quercetin 3-O-neohesperidoside)

3D SDF for HMDB0302956 (Quercetin 3-O-neohesperidoside)

3D-SDF for HMDB0302956 (Quercetin 3-O-neohesperidoside)

PDB for HMDB0302956 (Quercetin 3-O-neohesperidoside)

3D PDB for HMDB0302956 (Quercetin 3-O-neohesperidoside)

SMILES for HMDB0302956 (Quercetin 3-O-neohesperidoside)

INCHI for HMDB0302956 (Quercetin 3-O-neohesperidoside)

Structure for HMDB0302956 (Quercetin 3-O-neohesperidoside)

3D Structure for HMDB0302956 (Quercetin 3-O-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra