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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:16:35 UTC

Update Date

2022-03-07 02:55:35 UTC

HMDB ID

HMDB0038000

Secondary Accession Numbers

HMDB38000

Metabolite Identification

Common Name

Awobanin

Description

Awobanin belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Awobanin has been detected, but not quantified in, a few different foods, such as common grapes (Vitis vinifera), fruits, and hyssops (Hyssopus officinalis). This could make awobanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Awobanin.

Structure

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

  Mrv0541 05061310092D          

 55 60  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.0000    3.3000    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
    7.8592   -0.4125    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
    9.2881   -1.2375    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
    2.1434   -0.4125    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.0000    2.4750    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
    6.4302    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
   -0.7145    2.0625    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
   -0.7145    1.2375    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
    0.0000    0.8250    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
    3.5724   -1.2375    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
   -1.4289    2.4750    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
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  2  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
  6 26  1  0  0  0  0
 27 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 12  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 26  2  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 13  1  0  0  0  0
 50 26  1  0  0  0  0
 51 21  2  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 35  1  0  0  0  0
 53 23  1  0  0  0  0
 53 36  1  0  0  0  0
 54 24  1  0  0  0  0
 54 35  1  0  0  0  0
 55 25  1  0  0  0  0
 55 36  1  0  0  0  0
M  CHG  1  51   1
M  END

HMDB0038000
     RDKit          3D
Awobanin
 92 97  0  0  0  0  0  0  0  0999 V2000
    4.8899   -2.3973    2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -1.2998    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.0287    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383    0.1407    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.4664    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -0.3829    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841   -0.0146    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652    1.2404    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    1.5709    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632    2.1297    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    1.7367    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.3040    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.6216    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    0.5415    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1548    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    0.3794    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.7702   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.3470   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.6943   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.2348   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -0.6140   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    0.5722   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.3842   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    1.5268    1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799    2.2351    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    2.5530    3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0995    3.2592    3.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    3.4748    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415    4.5727    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358    3.8679    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    4.2884    0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    2.7368   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    2.9053   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -1.2039   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296   -2.4039   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985   -3.0024   -2.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.9921   -2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -2.4331   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -3.0190   -2.0988 O   0  0  0  0  0  3  0  0  0  0  0  0
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   -0.0951   -3.3063   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -4.4383   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -5.2597   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -6.3768   -3.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -5.0025   -2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -5.8163   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -3.9015   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -3.5624   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.0611   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7028    0.0023   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3845    1.4047    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0389    1.0247   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    1.5675    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    3.1554    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    1.6221    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    3.9266    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4486    3.3422    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305    5.3142    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297    4.7498   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0891   -6.6312   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.1428   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -2.2230   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.4640    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6255   -0.3667   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 42 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
M  CHG  1  39   1
M  END

  Mrv0541 05061310092D          

 55 60  0  0  0  0            999 V2000
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    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    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
    6.4302    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
   -0.7145    2.0625    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
   -0.7145    1.2375    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
    0.0000    0.8250    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 14  1  2  0  0  0  0
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 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  7  1  0  0  0  0
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 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
  6 26  1  0  0  0  0
 27 19  2  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
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 34 15  1  0  0  0  0
 34 23  2  0  0  0  0
 35 32  1  0  0  0  0
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 37 12  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 26  2  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 13  1  0  0  0  0
 50 26  1  0  0  0  0
 51 21  2  0  0  0  0
 51 34  1  0  0  0  0
 52 22  1  0  0  0  0
 52 35  1  0  0  0  0
 53 23  1  0  0  0  0
 53 36  1  0  0  0  0
 54 24  1  0  0  0  0
 54 35  1  0  0  0  0
 55 25  1  0  0  0  0
 55 36  1  0  0  0  0
M  CHG  1  51   1
M  END
> <DATABASE_ID>
HMDB0038000

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1

> <INCHI_KEY>
HXWHJZIJSNBCJX-UHFFFAOYSA-O

> <FORMULA>
C36H37O19

> <MOLECULAR_WEIGHT>
773.6676

> <EXACT_MASS>
773.192904002

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28003496168162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.8529999999999982

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576688729025418

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611932887426596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789696957946827

> <JCHEM_POLAR_SURFACE_AREA>
319.12

> <JCHEM_REFRACTIVITY>
191.93140000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038000
     RDKit          3D
Awobanin
 92 97  0  0  0  0  0  0  0  0999 V2000
    4.8899   -2.3973    2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -1.2998    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.0287    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383    0.1407    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.4664    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -0.3829    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841   -0.0146    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652    1.2404    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    1.5709    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632    2.1297    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    1.7367    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.3040    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.6216    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    0.5415    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1548    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2053   -0.7702   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.3470   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.6943   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.2348   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -0.6140   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    0.5722   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.3842   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0552    2.5530    3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4207    2.9053   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -1.2039   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296   -2.4039   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985   -3.0024   -2.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.9921   -2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -2.4331   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -3.0190   -2.0988 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3070   -2.5390   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -3.3063   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -4.4383   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -5.2597   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -6.3768   -3.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -5.0025   -2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -5.8163   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -3.9015   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -3.5624   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.0611   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.6370   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    1.4941   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.0283   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    3.2636   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.9774   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.0023   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3516    0.8694    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -1.3642    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -0.7498    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4221    3.1293    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    2.4277    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.7618    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -1.5193    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1059    3.1554    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    1.6221    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    3.9266    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4486    3.3422    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0667   -0.7615   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1860   -4.6812   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -6.6524   -4.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -6.6312   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.1428   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -2.2230   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.4640    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.3130   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    2.2011   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    3.2366    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.5398   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -0.3667   -1.0345 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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 16 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 11  5  1  0
 54 14  1  0
 40 18  1  0
 49 41  1  0
 38 20  1  0
 32 23  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 19 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 42 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
M  CHG  1  39   1
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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   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  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   52  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    4   14                                                       
CONECT    2    5   14                                                       
CONECT    3    6   14                                                       
CONECT    4    1   16                                                       
CONECT    5    2   16                                                       
CONECT    6    3   26                                                       
CONECT    7   15   19                                                       
CONECT    8   15   20                                                       
CONECT    9   17   21                                                       
CONECT   10   17   22                                                       
CONECT   11   18   23                                                       
CONECT   12   24   37                                                       
CONECT   13   25   50                                                       
CONECT   14    1    2    3                                                  
CONECT   15    7    8   34                                                  
CONECT   16    4    5   38                                                  
CONECT   17    9   10   39                                                  
CONECT   18   11   21   22                                                  
CONECT   19    7   27   40                                                  
CONECT   20    8   27   41                                                  
CONECT   21    9   18   51                                                  
CONECT   22   10   18   52                                                  
CONECT   23   11   34   53                                                  
CONECT   24   12   28   54                                                  
CONECT   25   13   29   55                                                  
CONECT   26    6   42   50                                                  
CONECT   27   19   20   43                                                  
CONECT   28   24   30   44                                                  
CONECT   29   25   31   45                                                  
CONECT   30   28   32   46                                                  
CONECT   31   29   33   47                                                  
CONECT   32   30   35   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   15   23   51                                                  
CONECT   35   32   52   54                                                  
CONECT   36   33   53   55                                                  
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   13   26                                                       
CONECT   51   21   34                                                       
CONECT   52   22   35                                                       
CONECT   53   23   36                                                       
CONECT   54   24   35                                                       
CONECT   55   25   36                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0038000
HETATM    1  O1  UNL     1       4.890  -2.397   2.300  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.271  -1.300   1.872  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.710  -1.029   1.774  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.138   0.141   1.324  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.535   0.466   1.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.552  -0.383   1.531  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.884  -0.015   1.393  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.165   1.240   0.914  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.526   1.571   0.790  1.00  0.00           O  
HETATM   10  C8  UNL     1      10.163   2.130   0.573  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.857   1.737   0.720  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.372  -0.304   1.474  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.003  -0.622   1.590  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.119   0.542   1.114  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.845   0.155   1.260  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.039   0.379   0.287  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.205  -0.770  -0.494  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.320  -1.347  -0.982  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.542  -0.694  -0.791  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.723  -1.235  -1.271  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.946  -0.614  -1.100  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.972   0.572  -0.430  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.071   1.384  -0.150  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.153   1.527   1.236  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.280   2.235   1.644  1.00  0.00           C  
HETATM   26  C19 UNL     1      -7.055   2.553   3.120  1.00  0.00           C  
HETATM   27  O8  UNL     1      -8.099   3.259   3.672  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.541   3.475   0.846  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.842   4.573   1.658  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.336   3.868   0.031  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.342   4.288   0.932  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.805   2.737  -0.783  1.00  0.00           C  
HETATM   33  O11 UNL     1      -4.421   2.905  -0.968  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.104  -1.204  -1.606  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.030  -2.404  -2.276  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.198  -3.002  -2.789  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.800  -2.992  -2.428  1.00  0.00           C  
HETATM   38  C26 UNL     1      -3.618  -2.433  -1.936  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.472  -3.019  -2.099  1.00  0.00           O1+
HETATM   40  C27 UNL     1      -1.307  -2.539  -1.654  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.095  -3.306  -1.909  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.206  -4.438  -2.730  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.852  -5.260  -3.030  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.736  -6.377  -3.841  1.00  0.00           O  
HETATM   45  C31 UNL     1       2.114  -5.003  -2.523  1.00  0.00           C  
HETATM   46  O15 UNL     1       3.199  -5.816  -2.812  1.00  0.00           O  
HETATM   47  C32 UNL     1       2.232  -3.902  -1.722  1.00  0.00           C  
HETATM   48  O16 UNL     1       3.473  -3.562  -1.164  1.00  0.00           O  
HETATM   49  C33 UNL     1       1.147  -3.061  -1.415  1.00  0.00           C  
HETATM   50  C34 UNL     1       0.113   1.637  -0.533  1.00  0.00           C  
HETATM   51  O17 UNL     1      -0.510   1.494  -1.791  1.00  0.00           O  
HETATM   52  C35 UNL     1       1.526   2.028  -0.732  1.00  0.00           C  
HETATM   53  O18 UNL     1       1.819   3.264  -0.111  1.00  0.00           O  
HETATM   54  C36 UNL     1       2.498   0.977  -0.247  1.00  0.00           C  
HETATM   55  O19 UNL     1       2.703   0.002  -1.187  1.00  0.00           O  
HETATM   56  H1  UNL     1       7.399  -1.794   2.073  1.00  0.00           H  
HETATM   57  H2  UNL     1       6.352   0.869   1.040  1.00  0.00           H  
HETATM   58  H3  UNL     1       9.323  -1.364   1.905  1.00  0.00           H  
HETATM   59  H4  UNL     1      11.622  -0.750   1.675  1.00  0.00           H  
HETATM   60  H5  UNL     1      12.729   2.499   0.436  1.00  0.00           H  
HETATM   61  H6  UNL     1      10.422   3.129   0.191  1.00  0.00           H  
HETATM   62  H7  UNL     1       8.051   2.428   0.455  1.00  0.00           H  
HETATM   63  H8  UNL     1       2.749  -0.762   2.663  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.720  -1.519   1.012  1.00  0.00           H  
HETATM   65  H10 UNL     1       2.385   1.405   1.803  1.00  0.00           H  
HETATM   66  H11 UNL     1      -1.068   0.537   0.785  1.00  0.00           H  
HETATM   67  H12 UNL     1      -2.642   0.252  -0.277  1.00  0.00           H  
HETATM   68  H13 UNL     1      -7.039   1.025  -0.577  1.00  0.00           H  
HETATM   69  H14 UNL     1      -8.166   1.567   1.611  1.00  0.00           H  
HETATM   70  H15 UNL     1      -6.106   3.155   3.220  1.00  0.00           H  
HETATM   71  H16 UNL     1      -6.907   1.622   3.693  1.00  0.00           H  
HETATM   72  H17 UNL     1      -7.746   3.927   4.315  1.00  0.00           H  
HETATM   73  H18 UNL     1      -8.449   3.342   0.193  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.230   5.314   1.155  1.00  0.00           H  
HETATM   75  H20 UNL     1      -6.630   4.750  -0.592  1.00  0.00           H  
HETATM   76  H21 UNL     1      -4.783   3.523   1.235  1.00  0.00           H  
HETATM   77  H22 UNL     1      -6.247   2.805  -1.804  1.00  0.00           H  
HETATM   78  H23 UNL     1      -3.908   2.351  -0.315  1.00  0.00           H  
HETATM   79  H24 UNL     1      -7.067  -0.761  -1.498  1.00  0.00           H  
HETATM   80  H25 UNL     1      -7.495  -2.780  -3.730  1.00  0.00           H  
HETATM   81  H26 UNL     1      -4.729  -3.939  -2.954  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.186  -4.681  -3.156  1.00  0.00           H  
HETATM   83  H28 UNL     1      -0.142  -6.652  -4.261  1.00  0.00           H  
HETATM   84  H29 UNL     1       3.089  -6.631  -3.409  1.00  0.00           H  
HETATM   85  H30 UNL     1       4.268  -4.143  -1.366  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.286  -2.223  -0.770  1.00  0.00           H  
HETATM   87  H32 UNL     1      -0.389   2.464   0.039  1.00  0.00           H  
HETATM   88  H33 UNL     1      -0.236   2.313  -2.306  1.00  0.00           H  
HETATM   89  H34 UNL     1       1.717   2.201  -1.812  1.00  0.00           H  
HETATM   90  H35 UNL     1       1.527   3.237   0.846  1.00  0.00           H  
HETATM   91  H36 UNL     1       3.491   1.540  -0.171  1.00  0.00           H  
HETATM   92  H37 UNL     1       3.626  -0.367  -1.034  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   56
CONECT    4    5   57
CONECT    5    6    6   11
CONECT    6    7   58
CONECT    7    8    8   59
CONECT    8    9   10
CONECT    9   60
CONECT   10   11   11   61
CONECT   11   62
CONECT   12   13
CONECT   13   14   63   64
CONECT   14   15   54   65
CONECT   15   16
CONECT   16   17   50   66
CONECT   17   18
CONECT   18   19   19   40
CONECT   19   20   67
CONECT   20   21   21   38
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   68
CONECT   24   25
CONECT   25   26   28   69
CONECT   26   27   70   71
CONECT   27   72
CONECT   28   29   30   73
CONECT   29   74
CONECT   30   31   32   75
CONECT   31   76
CONECT   32   33   77
CONECT   33   78
CONECT   34   35   35   79
CONECT   35   36   37
CONECT   36   80
CONECT   37   38   38   81
CONECT   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42   49
CONECT   42   43   82
CONECT   43   44   45   45
CONECT   44   83
CONECT   45   46   47
CONECT   46   84
CONECT   47   48   49   49
CONECT   48   85
CONECT   49   86
CONECT   50   51   52   87
CONECT   51   88
CONECT   52   53   54   89
CONECT   53   90
CONECT   54   55   91
CONECT   55   92
END

HMDB0038000
     RDKit          3D
Awobanin
 92 97  0  0  0  0  0  0  0  0999 V2000
    4.8899   -2.3973    2.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -1.2998    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103   -1.0287    1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383    0.1407    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    0.4664    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5519   -0.3829    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841   -0.0146    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652    1.2404    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    1.5709    0.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632    2.1297    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    1.7367    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.3040    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.6216    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    0.5415    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.1548    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    0.3794    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.7702   -0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.3470   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.6943   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -1.2348   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -0.6140   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718    0.5722   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.3842   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525    1.5268    1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2799    2.2351    1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552    2.5530    3.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0995    3.2592    3.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5406    3.4748    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8415    4.5727    1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358    3.8679    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    4.2884    0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050    2.7368   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    2.9053   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -1.2039   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296   -2.4039   -2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1985   -3.0024   -2.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003   -2.9921   -2.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -2.4331   -1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -3.0190   -2.0988 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.3070   -2.5390   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -3.3063   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -4.4383   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -5.2597   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355   -6.3768   -3.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -5.0025   -2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -5.8163   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -3.9015   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -3.5624   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.0611   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.6370   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    1.4941   -1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    2.0283   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    3.2636   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.9774   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.0023   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -1.7938    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.8694    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3230   -1.3642    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -0.7498    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292    2.4987    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221    3.1293    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    2.4277    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.7618    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -1.5193    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.4047    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.5368    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    0.2522   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0389    1.0247   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1663    1.5675    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    3.1554    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    1.6221    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    3.9266    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4486    3.3422    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305    5.3142    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297    4.7498   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    3.5229    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    2.8051   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    2.3506   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667   -0.7615   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4946   -2.7796   -3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -3.9395   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -4.6812   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -6.6524   -4.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -6.6312   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -4.1428   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -2.2230   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.4640    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.3130   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    2.2011   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    3.2366    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.5398   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -0.3667   -1.0345 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
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 16 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 11  5  1  0
 54 14  1  0
 40 18  1  0
 49 41  1  0
 38 20  1  0
 32 23  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 19 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 37 81  1  0
 42 82  1  0
 44 83  1  0
 46 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
 55 92  1  0
M  CHG  1  39   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Awobannin	HMDB
Delphinidin-3-(6-O-P-coumarylglucoside)-5-glucoside	HMDB
Malonylawobanin	HMDB

Chemical Formula

C₃₆H₃₇O₁₉

Average Molecular Weight

773.6676

Monoisotopic Molecular Weight

773.192904002

IUPAC Name

7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

64615-55-0

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1

InChI Key

HXWHJZIJSNBCJX-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038000)
Cytoplasm (HMDB: HMDB0038000)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038000)

Source

Exogenous

Exogenous (HMDB: HMDB0038000)

Food

Food (HMDB: HMDB0038000)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Herb and spice

Herb

Hyssop (FooDB: FOOD00089)

Endogenous

Plant

Plant (HMDB: HMDB0038000)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038000)

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	0.32 g/L	ALOGPS
logP	1.72	ALOGPS
logP	0.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	319.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.93 m³·mol⁻¹	ChemAxon
Polarizability	73.28 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-2H]-	294.783	30932474
DeepCCS	[M+Na]+	269.012	30932474
AllCCS	[M+H]+	257.4	32859911
AllCCS	[M+H-H2O]+	257.1	32859911
AllCCS	[M+NH4]+	257.5	32859911
AllCCS	[M+Na]+	257.6	32859911
AllCCS	[M-H]-	251.5	32859911
AllCCS	[M+Na-2H]-	255.4	32859911
AllCCS	[M+HCOO]-	259.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Awobanin	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	8667.3	Standard polar	33892256
Awobanin	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	6478.4	Standard non polar	33892256
Awobanin	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	7458.5	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 - Awobanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Awobanin GC-MS (TBDMS_1_11) - 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 - Awobanin 10V, Positive-QTOF	splash10-00di-0100000900-ebfdf7dfca3e11246cd4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 20V, Positive-QTOF	splash10-03e9-1200000900-e4a4e2bf8f3f54199ef5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 40V, Positive-QTOF	splash10-03dj-6900001300-dabe1d67e91092edd74b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 10V, Negative-QTOF	splash10-00di-1200000900-9e5acb0030366ed8e14d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 20V, Negative-QTOF	splash10-00fr-5700001900-f54860287ef5c84e5b28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 40V, Negative-QTOF	splash10-052f-9100000000-e696c1536a05f4db9e73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 10V, Positive-QTOF	splash10-0gba-0404902300-58bc30fa8a59e9917093	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 20V, Positive-QTOF	splash10-0uxs-0407904400-596b93cf98bb7a9a054e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Awobanin 40V, Positive-QTOF	splash10-014j-0900112100-409316d7a51f889dee54	2021-09-22	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

FDB017194

KNApSAcK ID

C00006884

Chemspider ID

Not Available

KEGG Compound ID

C08653

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752269

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 Awobanin (HMDB0038000)

MOL for HMDB0038000 (Awobanin)

3D MOL for HMDB0038000 (Awobanin)

3D SDF for HMDB0038000 (Awobanin)

3D-SDF for HMDB0038000 (Awobanin)

PDB for HMDB0038000 (Awobanin)

3D PDB for HMDB0038000 (Awobanin)

SMILES for HMDB0038000 (Awobanin)

INCHI for HMDB0038000 (Awobanin)

Structure for HMDB0038000 (Awobanin)

3D Structure for HMDB0038000 (Awobanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra