NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate (NP0164144)

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Record Information

Version

2.0

Created at

2022-09-02 22:58:09 UTC

Updated at

2022-09-02 22:58:10 UTC

NP-MRD ID

NP0164144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

Description

Hymenoside H belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. [(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate is found in Hymenophyllum barbatum. Based on a literature review very few articles have been published on Hymenoside H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200582D          

 52 55  0  0  1  0            999 V2000
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 27 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    3.5545   -0.0016    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.0941    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -0.3603   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.8943   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -2.2303   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -2.7536    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -1.9309    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211   -2.4208    0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5708    0.2454    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944   -0.0509   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.6470   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    1.0681    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    1.6372    0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2102    2.7277   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    2.8952   -1.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9161    2.3746   -2.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.0810   -3.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    4.2557   -3.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    4.7238   -2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    5.9225   -3.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    5.6097   -3.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    4.9200   -5.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    5.3048   -4.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    2.3886   -0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1527    3.3843    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4996   -5.9678   -2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -6.8724   -3.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8288   -5.5877   -2.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -4.4231   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -1.1454   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 82  1  0
 25 73  1  6
 26 74  1  0
M  END


  Mrv1652309032200582D          

 52 55  0  0  1  0            999 V2000
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 27 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC\C=C(/CO)CO[C@@H]1O[C@H](COC(=O)CC2=CC=C(O)C(O)=C2)[C@@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O17/c36-8-7-21(15-37)16-49-35-32(47)34(52-31(46)14-20-3-6-24(40)27(43)11-20)33(51-30(45)13-19-2-5-23(39)26(42)10-19)28(50-35)17-48-29(44)12-18-1-4-22(38)25(41)9-18/h1-7,9-11,28,32-43,47H,8,12-17H2/b21-7+/t28-,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
NHZNSDBTTVIMNN-PZLRVXHUSA-N

> <FORMULA>
C35H38O17

> <MOLECULAR_WEIGHT>
730.672

> <EXACT_MASS>
730.210899764

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.94178029161482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.5152948219999995

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.266700318944201

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789856046002814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761835651965077

> <JCHEM_POLAR_SURFACE_AREA>
279.43

> <JCHEM_REFRACTIVITY>
176.8478

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl (3,4-dihydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.004  20.020   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672  18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   27   14   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₈O₁₇

Average Mass

730.6720 Da

Monoisotopic Mass

730.21090 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

Traditional Name

[(2R,3R,4S,5R,6R)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2E)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl (3,4-dihydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

OC\C=C(/CO)CO[C@@H]1O[C@H](COC(=O)CC2=CC=C(O)C(O)=C2)[C@@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@@H](OC(=O)CC2=CC=C(O)C(O)=C2)[C@H]1O

InChI Identifier

InChI=1S/C35H38O17/c36-8-7-21(15-37)16-49-35-32(47)34(52-31(46)14-20-3-6-24(40)27(43)11-20)33(51-30(45)13-19-2-5-23(39)26(42)10-19)28(50-35)17-48-29(44)12-18-1-4-22(38)25(41)9-18/h1-7,9-11,28,32-43,47H,8,12-17H2/b21-7+/t28-,32-,33-,34+,35-/m1/s1

InChI Key

NHZNSDBTTVIMNN-PZLRVXHUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hymenophyllum barbatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.21	ALOGPS
logP	1.52	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	176.85 m³·mol⁻¹	ChemAxon
Polarizability	70.94 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

C00033034

Chemspider ID

9040765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10865480

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate (NP0164144)

MOL for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

3D MOL for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

3D SDF for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

3D-SDF for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

PDB for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

3D PDB for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

SMILES for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

INCHI for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

Structure for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)

3D Structure for NP0164144 ([(2r,3r,4s,5r,6r)-3,4-bis({[2-(3,4-dihydroxyphenyl)acetyl]oxy})-5-hydroxy-6-{[(2e)-4-hydroxy-2-(hydroxymethyl)but-2-en-1-yl]oxy}oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate)