NP-MRD: Showing NP-Card for 3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside (NP0039239)

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Record Information

Version

2.0

Created at

2021-06-20 21:43:47 UTC

Updated at

2021-06-30 00:12:27 UTC

NP-MRD ID

NP0039239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

2Alpha-(3,4-Dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3alpha,5alpha-diol 3-acetate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside is found in Breynia fruticosa. 3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside was first documented in 2010 (Meng, D. et al.). Based on a literature review very few articles have been published on 2alpha-(3,4-Dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3alpha,5alpha-diol 3-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123433D          

 72 75  0  0  0  0            999 V2000
   -0.7096    1.4584   -7.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.8277   -5.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    2.9451   -5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.7392   -5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.9523   -3.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558   -0.1755   -3.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0631   -0.1777   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.9799   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -1.7506   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -1.0024   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.2165    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.2248    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.1607    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479   -0.7804    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.6969    3.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6706   -1.2532    3.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8599    0.0819    3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9322    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.6344    1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.3367    3.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    2.3519    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.9714    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.7369    4.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6889   -2.7140    5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -2.0916    5.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9189   -2.0048    6.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.1619    4.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8433   -1.6031    4.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.6161    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.6093   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.4203   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.0731   -2.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329   -0.0620   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1019   -3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -2.0983   -3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0547   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -3.0252   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.0326   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.0502   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.0377   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    1.0982   -7.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.6942   -7.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    2.3418   -7.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.8818   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.1506   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.0476   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -2.2395   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -1.6203    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -2.1582    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -2.6964    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.9141    3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2918    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.9120    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.8489    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    3.3803    5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    1.8414    4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    4.0148    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.4374    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.9509    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.7676    5.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.7771    6.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.1380    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0862    6.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.1476    4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0039    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    1.2421    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9371   -3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.1688   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.8992   -4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -2.7621   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3106    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.7653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 32  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
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 27 25  1  0  0  0  0
 36 38  1  0  0  0  0
 11 10  2  0  0  0  0
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 10  8  1  0  0  0  0
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  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 23 15  1  0  0  0  0
  5  4  1  0  0  0  0
 30 29  2  0  0  0  0
  4  2  1  0  0  0  0
 29 11  1  0  0  0  0
  2  3  2  0  0  0  0
 30  7  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 20 22  1  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 49  1  6  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 15 50  1  6  0  0  0
 10 48  1  0  0  0  0
 29 66  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 32 67  1  6  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 40 72  1  0  0  0  0
 37 70  1  0  0  0  0
 39 71  1  0  0  0  0
  9 47  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 20 53  1  6  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -0.7096    1.4584   -7.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.8277   -5.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    2.9451   -5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.7392   -5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.9523   -3.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558   -0.1755   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.1777   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.9799   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -1.7506   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -1.0024   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.2165    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.2248    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.1607    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479   -0.7804    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.6969    3.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6706   -1.2532    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    0.0819    3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9322    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.6344    1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.3367    3.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    2.3519    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.9714    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.7369    4.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6889   -2.7140    5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -2.0916    5.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9189   -2.0048    6.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.1619    4.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6284   -0.3106    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.7653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
 15 14  1  0
 17 18  1  0
 14 13  1  0
 18 20  1  0
 18 19  2  0
 23 24  1  0
 20 21  1  0
 25 26  1  0
 20 22  1  0
 15 16  1  0
 13 12  1  0
 13 49  1  6
 23 60  1  1
 24 61  1  0
 25 62  1  6
 26 63  1  0
 27 64  1  1
 28 65  1  0
 16 51  1  0
 16 52  1  0
 15 50  1  6
 10 48  1  0
 29 66  1  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 32 67  1  6
 34 68  1  0
 35 69  1  0
 40 72  1  0
 37 70  1  0
 39 71  1  0
  9 47  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 20 53  1  6
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
M  END


  Mrv1652306202123433D          

 72 75  0  0  0  0            999 V2000
   -0.7096    1.4584   -7.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.8277   -5.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    2.9451   -5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.7392   -5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.9523   -3.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558   -0.1755   -3.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0631   -0.1777   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.9799   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -1.7506   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -1.0024   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.2165    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.2248    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.1607    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479   -0.7804    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.6969    3.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6706   -1.2532    3.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8599    0.0819    3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9322    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.6344    1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.3367    3.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    2.3519    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.9714    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.7369    4.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6889   -2.7140    5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -2.0916    5.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9189   -2.0048    6.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.1619    4.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8433   -1.6031    4.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.6161    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.6093   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.4203   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.0731   -2.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329   -0.0620   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1019   -3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -2.0983   -3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0547   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -3.0252   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.0326   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.0502   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.0377   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    1.0982   -7.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.6942   -7.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    2.3418   -7.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.8818   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.1506   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.0476   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -2.2395   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -1.6203    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -2.1582    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -2.6964    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.9141    3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2918    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.9120    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.8489    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    3.3803    5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    1.8414    4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    4.0148    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.4374    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.9509    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.7676    5.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.7771    6.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.1380    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0862    6.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.1476    4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0039    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    1.2421    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9371   -3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.1688   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.8992   -4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -2.7621   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3106    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.7653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 32  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
 13 27  1  0  0  0  0
 35 36  2  0  0  0  0
 27 25  1  0  0  0  0
 36 38  1  0  0  0  0
 11 10  2  0  0  0  0
 38 40  2  0  0  0  0
 40 33  1  0  0  0  0
 25 23  1  0  0  0  0
 36 37  1  0  0  0  0
 10  8  1  0  0  0  0
 38 39  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 23 15  1  0  0  0  0
  5  4  1  0  0  0  0
 30 29  2  0  0  0  0
  4  2  1  0  0  0  0
 29 11  1  0  0  0  0
  2  3  2  0  0  0  0
 30  7  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 20 22  1  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 49  1  6  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 25 62  1  6  0  0  0
 26 63  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 15 50  1  6  0  0  0
 10 48  1  0  0  0  0
 29 66  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 32 67  1  6  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 40 72  1  0  0  0  0
 37 70  1  0  0  0  0
 39 71  1  0  0  0  0
  9 47  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 20 53  1  6  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C(O[H])=C2C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O13/c1-11(2)26(35)36-10-21-22(32)23(33)24(34)27(40-21)38-14-7-17(30)15-9-20(37-12(3)28)25(39-19(15)8-14)13-4-5-16(29)18(31)6-13/h4-8,11,20-25,27,29-34H,9-10H2,1-3H3/t20-,21-,22-,23+,24-,25-,27-/m1/s1

> <INCHI_KEY>
TTWQECPYMPCSRC-XHQTUGGMSA-N

> <FORMULA>
C27H32O13

> <MOLECULAR_WEIGHT>
564.54

> <EXACT_MASS>
564.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.15171036513284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2R,3R)-3-(acetyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6528118679999997

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.500928253174274

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899343024964656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103003833986

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
133.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2R,3R)-3-(acetyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -0.7096    1.4584   -7.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.8277   -5.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    2.9451   -5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.7392   -5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.9523   -3.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558   -0.1755   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.1777   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.9799   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -1.7506   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -1.0024   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.2165    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.2248    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.1607    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479   -0.7804    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.6969    3.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6706   -1.2532    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    0.0819    3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9322    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.6344    1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.3367    3.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    2.3519    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.9714    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.7369    4.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6889   -2.7140    5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -2.0916    5.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9189   -2.0048    6.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.1619    4.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8433   -1.6031    4.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.6161    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.6093   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.4203   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.0731   -2.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329   -0.0620   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1019   -3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -2.0983   -3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0547   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -3.0252   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.0326   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.0502   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.0377   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    1.0982   -7.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.6942   -7.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    2.3418   -7.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.8818   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.1506   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.0476   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -2.2395   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -1.6203    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -2.1582    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -2.6964    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.9141    3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2918    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.9120    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.8489    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    3.3803    5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    1.8414    4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    4.0148    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.4374    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.9509    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.7676    5.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.7771    6.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.1380    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0862    6.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.1476    4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0039    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    1.2421    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9371   -3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.1688   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.8992   -4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -2.7621   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3106    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.7653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 30 31  1  0
  7  6  1  0
  6  5  1  0
  5 32  1  0
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 32 33  1  0
 33 34  2  0
 16 17  1  0
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 11 10  2  0
 38 40  2  0
 40 33  1  0
 25 23  1  0
 36 37  1  0
 10  8  1  0
 38 39  1  0
  8  7  2  0
  8  9  1  0
 11 12  1  0
 23 15  1  0
  5  4  1  0
 30 29  2  0
  4  2  1  0
 29 11  1  0
  2  3  2  0
 30  7  1  0
  2  1  1  0
 15 14  1  0
 17 18  1  0
 14 13  1  0
 18 20  1  0
 18 19  2  0
 23 24  1  0
 20 21  1  0
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 13 12  1  0
 13 49  1  6
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 39 71  1  0
  9 47  1  0
  1 41  1  0
  1 42  1  0
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 20 53  1  6
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 21 55  1  0
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 22 57  1  0
 22 58  1  0
 22 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.710   1.458  -7.207  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.230   1.828  -5.837  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.315   2.945  -5.350  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.305   0.739  -5.221  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.792   0.952  -3.882  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.756  -0.176  -3.513  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.063  -0.178  -2.043  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.088  -0.980  -1.525  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.813  -1.751  -2.392  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.372  -1.002  -0.160  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.609  -0.217   0.699  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.881  -0.225   2.041  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.023  -1.161   2.731  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.648  -0.780   2.658  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.226  -1.697   3.336  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.671  -1.253   3.069  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.860   0.082   3.578  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.583   0.932   2.805  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.148   0.634   1.757  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.572   2.337   3.375  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.973   2.352   4.846  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.204   2.971   3.154  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.108  -1.737   4.833  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.689  -2.714   5.507  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.587  -2.092   5.018  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.919  -2.005   6.413  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.482  -1.162   4.201  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.843  -1.603   4.337  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.609   0.616   0.204  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.318   0.609  -1.158  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.283   1.420  -1.547  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.322   1.073  -2.815  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.333  -0.062  -2.612  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.531  -1.102  -3.539  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.488  -2.098  -3.317  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.263  -2.055  -2.170  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.198  -3.025  -1.954  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.099  -1.033  -1.245  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.898  -1.050  -0.135  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.152  -0.038  -1.461  0.00  0.00           C+0
HETATM   41  H   UNK     0       0.129   1.098  -7.809  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.487   0.694  -7.133  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.133   2.342  -7.693  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.382   1.882  -3.868  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.345  -1.151  -3.800  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.677  -0.048  -4.096  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.489  -2.240  -1.894  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.168  -1.620   0.240  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.168  -2.158   2.292  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.106  -2.696   2.897  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.386  -1.914   3.569  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.848  -1.292   1.989  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.321   2.912   2.817  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.230   1.849   5.475  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.076   3.380   5.208  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.931   1.841   4.993  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.200   4.015   3.486  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.420   2.437   3.703  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.932   2.951   2.093  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.091  -0.768   5.307  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.309  -2.777   6.407  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.764  -3.138   4.739  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.894  -2.086   6.450  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.441  -0.148   4.618  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.374  -1.004   3.775  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.034   1.242   0.879  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.941   1.937  -3.087  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.951  -1.169  -4.454  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.629  -2.899  -4.036  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.618  -2.762  -1.109  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.628  -0.311   0.457  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.038   0.765  -0.736  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   32    4   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    6    8   30                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   47                                                       
CONECT   10   11    8   48                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   27   14   12   49                                             
CONECT   14   15   13                                                       
CONECT   15   23   14   16   50                                             
CONECT   16   17   15   51   52                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   53                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   57   58   59                                             
CONECT   23   25   15   24   60                                             
CONECT   24   23   61                                                       
CONECT   25   27   23   26   62                                             
CONECT   26   25   63                                                       
CONECT   27   28   13   25   64                                             
CONECT   28   27   65                                                       
CONECT   29   30   11   66                                                  
CONECT   30   31   29    7                                                  
CONECT   31   30   32                                                       
CONECT   32    5   31   33   67                                             
CONECT   33   32   34   40                                                  
CONECT   34   33   35   68                                                  
CONECT   35   34   36   69                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   70                                                       
CONECT   38   36   40   39                                                  
CONECT   39   38   71                                                       
CONECT   40   38   33   72                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
   -0.7096    1.4584   -7.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.8277   -5.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    2.9451   -5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.7392   -5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.9523   -3.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558   -0.1755   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -0.1777   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.9799   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -1.7506   -2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -1.0024   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.2165    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.2248    2.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.1607    2.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479   -0.7804    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.6969    3.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6706   -1.2532    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    0.0819    3.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.9322    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.6344    1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    2.3367    3.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9728    2.3519    4.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    2.9714    3.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.7369    4.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6889   -2.7140    5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9189   -2.0048    6.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.1619    4.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8433   -1.6031    4.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.6161    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.6093   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.4203   -1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.0731   -2.8153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329   -0.0620   -2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1019   -3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -2.0983   -3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -2.0547   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -3.0252   -1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.0326   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -1.0502   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.0377   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    1.0982   -7.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    0.6942   -7.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    2.3418   -7.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.8818   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -1.1506   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.0476   -4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -2.2395   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -1.6203    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -2.1582    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -2.6964    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.9141    3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.2918    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.9120    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    1.8489    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    3.3803    5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    1.8414    4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    4.0148    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    2.4374    3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.9509    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.7676    5.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.7771    6.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.1380    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.0862    6.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.1476    4.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0039    3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    1.2421    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.9371   -3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.1688   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -2.8992   -4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -2.7621   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3106    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    0.7653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 30 31  1  0
  7  6  1  0
  6  5  1  0
  5 32  1  0
 32 31  1  0
 32 33  1  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 13 27  1  0
 35 36  2  0
 27 25  1  0
 36 38  1  0
 11 10  2  0
 38 40  2  0
 40 33  1  0
 25 23  1  0
 36 37  1  0
 10  8  1  0
 38 39  1  0
  8  7  2  0
  8  9  1  0
 11 12  1  0
 23 15  1  0
  5  4  1  0
 30 29  2  0
  4  2  1  0
 29 11  1  0
  2  3  2  0
 30  7  1  0
  2  1  1  0
 15 14  1  0
 17 18  1  0
 14 13  1  0
 18 20  1  0
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 23 24  1  0
 20 21  1  0
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 15 16  1  0
 13 12  1  0
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 23 60  1  1
 24 61  1  0
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 27 64  1  1
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 16 52  1  0
 15 50  1  6
 10 48  1  0
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  6 45  1  0
  6 46  1  0
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  9 47  1  0
  1 41  1  0
  1 42  1  0
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 21 56  1  0
 22 57  1  0
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 22 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
2a-(3,4-Dihydroxyphenyl)-7-(6-O-isobutyryl-b-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3a,5a-diol 3-acetate	Generator
2a-(3,4-Dihydroxyphenyl)-7-(6-O-isobutyryl-b-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3a,5a-diol 3-acetic acid	Generator
2alpha-(3,4-Dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3alpha,5alpha-diol 3-acetic acid	Generator
2Α-(3,4-dihydroxyphenyl)-7-(6-O-isobutyryl-β-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3α,5α-diol 3-acetate	Generator
2Α-(3,4-dihydroxyphenyl)-7-(6-O-isobutyryl-β-D-glucopyranosyloxy)-3,4-dihydro-2H-1-benzopyran-3α,5α-diol 3-acetic acid	Generator

Chemical Formula

C₂₇H₃₂O₁₃

Average Mass

564.5400 Da

Monoisotopic Mass

564.18429 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2R,3R)-3-(acetyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2R,3R)-3-(acetyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C([H])C(O[H])=C2C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C27H32O13/c1-11(2)26(35)36-10-21-22(32)23(33)24(34)27(40-21)38-14-7-17(30)15-9-20(37-12(3)28)25(39-19(15)8-14)13-4-5-16(29)18(31)6-13/h4-8,11,20-25,27,29-34H,9-10H2,1-3H3/t20-,21-,22-,23+,24-,25-,27-/m1/s1

InChI Key

TTWQECPYMPCSRC-XHQTUGGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Breynia fruticosa	JEOL database	Meng, D. et al, Phytochemistry 71, 325 (2010)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Catechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.8	ALOGPS
logP	1.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.65 m³·mol⁻¹	ChemAxon
Polarizability	56.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101499278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Meng, D. et al. (2010). Meng, D. et al, Phytochemistry 71, 325 (2010). Phytochem..

Showing NP-Card for 3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside (NP0039239)

MOL for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

3D MOL for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

3D SDF for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

3D-SDF for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

PDB for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

3D PDB for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

SMILES for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

INCHI for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

Structure for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)

3D Structure for NP0039239 (3-acetyl-(-)-epicatechin 7-O-(6-isobutanoyloxyl)-beta-glucopyranoside)