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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:47 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038261

Secondary Accession Numbers

HMDB38261

Metabolite Identification

Common Name

(+)-7-epi-Syringaresinol 4'-glucoside

Description

(+)-7-epi-Syringaresinol 4'-glucoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones (+)-7-epi-Syringaresinol 4'-glucoside has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (+)-7-epi-syringaresinol 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-7-epi-Syringaresinol 4'-glucoside.

Structure

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

  Mrv0541 05061310192D          

 41 45  0  0  0  0            999 V2000
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    4.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    2.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    5.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 24  1  0  0  0  0
 29  9  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34  1  1  0  0  0  0
 34 16  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36  3  1  0  0  0  0
 36 18  1  0  0  0  0
 37  4  1  0  0  0  0
 37 19  1  0  0  0  0
 38 11  1  0  0  0  0
 38 25  1  0  0  0  0
 39 10  1  0  0  0  0
 39 26  1  0  0  0  0
 40 20  1  0  0  0  0
 40 28  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0038261
     RDKit          3D
(+)-7-epi-Syringaresinol 4'-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    7.1641   -2.9856   -2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -2.3666   -1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.6048   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540   -1.4467   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -0.6770    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.5037    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.6730    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -1.2528    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.1372   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.0532   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.7801   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.7487    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5967    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.5467    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    3.6891    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.4939   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    0.3396    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.7516   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -0.4040   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.1855   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318   -1.6833   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515   -0.6051   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615   -0.6119    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -1.2333    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    0.8624    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2112    1.2044    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660    1.6046   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    2.8759    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.4537   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -1.5997   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.5703   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.3029   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    1.5129    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.7314    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.4216   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -0.1047    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251   -0.2385    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.3562    2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982    1.1329    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -1.0095    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -1.1628    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -3.8791   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -3.3741   -3.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -2.3141   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -1.9097   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -0.1372    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.0065    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -2.1769   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -0.4679   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.8115   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    2.6358    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    4.4203    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7806    4.2082    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.2943   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823   -2.1167   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503   -2.2493   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771   -2.3314   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4116   -0.3016   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -0.9194    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551   -0.7354    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.2488    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    1.4255    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.6949   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    3.5695   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -3.4403   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -2.9184   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.1103   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.0542   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5853   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.9100    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.5369   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    0.4998    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.5208    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4806    2.0176    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -0.7124    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 19 20  1  0
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 16 29  1  0
 29 30  1  0
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 29 32  2  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
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 37 38  1  0
 38 39  1  0
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 40 41  1  0
 40  3  1  0
 35  6  1  0
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 32 11  1  0
 27 18  1  0
  1 42  1  0
  1 43  1  0
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  4 45  1  0
  6 46  1  0
  8 47  1  0
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 31 66  1  0
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 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
M  END

  Mrv0541 05061310192D          

 41 45  0  0  0  0            999 V2000
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    2.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    5.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 24  1  0  0  0  0
 29  9  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34  1  1  0  0  0  0
 34 16  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36  3  1  0  0  0  0
 36 18  1  0  0  0  0
 37  4  1  0  0  0  0
 37 19  1  0  0  0  0
 38 11  1  0  0  0  0
 38 25  1  0  0  0  0
 39 10  1  0  0  0  0
 39 26  1  0  0  0  0
 40 20  1  0  0  0  0
 40 28  1  0  0  0  0
 41 27  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038261

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3

> <INCHI_KEY>
WEKCEGQSIIQPAQ-UHFFFAOYSA-N

> <FORMULA>
C28H36O13

> <MOLECULAR_WEIGHT>
580.5776

> <EXACT_MASS>
580.215591238

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
58.90531491623134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.3056510773333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200381847625739

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.302448560783015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
174.98999999999995

> <JCHEM_REFRACTIVITY>
140.17099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038261
     RDKit          3D
(+)-7-epi-Syringaresinol 4'-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    7.1641   -2.9856   -2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -2.3666   -1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.6048   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540   -1.4467   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -0.6770    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.5037    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.6730    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -1.2528    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.1372   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.0532   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.7801   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.7487    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5967    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.5467    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    3.6891    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.4939   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    0.3396    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.7516   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -0.4040   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.1855   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318   -1.6833   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515   -0.6051   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615   -0.6119    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -1.2333    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    0.8624    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2112    1.2044    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660    1.6046   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    2.8759    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.4537   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -1.5997   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.5703   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.3029   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    1.5129    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.7314    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.4216   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -0.1047    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251   -0.2385    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.3562    2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982    1.1329    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -1.0095    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -1.1628    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -3.8791   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -3.3741   -3.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -2.3141   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -1.9097   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -0.1372    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.0065    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -2.1769   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -0.4679   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.8115   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    2.6358    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    4.4203    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    3.4393    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    4.2082    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.2943   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823   -2.1167   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503   -2.2493   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771   -2.3314   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4116   -0.3016   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -0.9194    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551   -0.7354    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.2488    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    1.4255    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.6949   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    3.5695   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -3.4403   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -2.9184   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.1103   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.0542   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5853   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.9100    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.5369   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    0.4998    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.5208    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.4471    3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    2.0176    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -0.7124    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 35  6  1  0
 35  9  1  0
 32 11  1  0
 27 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.684  -6.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.625   3.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.003   7.453   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.607   4.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.577   6.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.053   7.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.022   8.734   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.516   8.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.040   6.949   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.114   5.300   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.559   7.909   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.498  10.198   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.486   9.558   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.190  -6.940   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.479   5.988   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.071   5.804   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   12   16                                                       
CONECT    6   12   17                                                       
CONECT    7   13   18                                                       
CONECT    8   13   19                                                       
CONECT    9   20   29                                                       
CONECT   10   14   39                                                       
CONECT   11   15   38                                                       
CONECT   12    5    6   25                                                  
CONECT   13    7    8   26                                                  
CONECT   14   10   15   25                                                  
CONECT   15   11   14   26                                                  
CONECT   16    5   21   34                                                  
CONECT   17    6   21   35                                                  
CONECT   18    7   27   36                                                  
CONECT   19    8   27   37                                                  
CONECT   20    9   22   40                                                  
CONECT   21   16   17   30                                                  
CONECT   22   20   23   31                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   28   33                                                  
CONECT   25   12   14   38                                                  
CONECT   26   13   15   39                                                  
CONECT   27   18   19   41                                                  
CONECT   28   24   40   41                                                  
CONECT   29    9                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34    1   16                                                       
CONECT   35    2   17                                                       
CONECT   36    3   18                                                       
CONECT   37    4   19                                                       
CONECT   38   11   25                                                       
CONECT   39   10   26                                                       
CONECT   40   20   28                                                       
CONECT   41   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0038261
HETATM    1  C1  UNL     1       7.164  -2.986  -2.706  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.990  -2.367  -1.757  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.420  -1.605  -0.749  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.054  -1.447  -0.665  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.483  -0.677   0.354  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.030  -0.504   0.450  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.330  -1.673   0.276  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.998  -1.253   0.047  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.102  -0.137  -0.941  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.247   1.053  -0.643  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.188   0.780  -0.492  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.914   1.749   0.211  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.288   1.597   0.416  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.020   2.547   1.110  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.355   3.689   1.617  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.943   0.494  -0.069  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.280   0.340   0.126  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.328   0.752  -0.706  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.906  -0.404  -1.240  1.00  0.00           O  
HETATM   20  C15 UNL     1      -6.518  -1.185  -0.293  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.832  -1.683  -0.875  1.00  0.00           C  
HETATM   22  O6  UNL     1      -8.651  -0.605  -1.202  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.662  -0.612   1.064  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.776  -1.233   1.674  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.889   0.862   1.146  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.211   1.204   1.427  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.366   1.605  -0.062  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.936   2.876   0.200  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.215  -0.454  -0.760  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.812  -1.600  -1.282  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.098  -2.570  -1.983  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.859  -0.303  -0.963  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.834   1.513   0.551  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.152   1.731   0.083  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.494   0.422  -0.605  1.00  0.00           C  
HETATM   36  C25 UNL     1       6.369  -0.105   1.243  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.725  -0.239   1.192  1.00  0.00           C  
HETATM   38  O12 UNL     1       8.592   0.356   2.110  1.00  0.00           O  
HETATM   39  C27 UNL     1       7.998   1.133   3.136  1.00  0.00           C  
HETATM   40  C28 UNL     1       8.267  -1.009   0.168  1.00  0.00           C  
HETATM   41  O13 UNL     1       9.638  -1.163   0.091  1.00  0.00           O  
HETATM   42  H1  UNL     1       6.625  -3.879  -2.291  1.00  0.00           H  
HETATM   43  H2  UNL     1       7.750  -3.374  -3.566  1.00  0.00           H  
HETATM   44  H3  UNL     1       6.393  -2.314  -3.119  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.413  -1.910  -1.377  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.773  -0.137   1.487  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.496  -1.007   0.981  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.504  -2.177  -0.375  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.074  -0.468  -1.991  1.00  0.00           H  
HETATM   50  H9  UNL     1       1.424   1.812  -1.405  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.436   2.636   0.612  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.110   4.420   2.012  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.706   3.439   2.495  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.781   4.208   0.829  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.914   1.294  -1.579  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.882  -2.117  -0.198  1.00  0.00           H  
HETATM   57  H16 UNL     1      -7.650  -2.249  -1.811  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.377  -2.331  -0.160  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.412  -0.302  -2.114  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.792  -0.919   1.707  1.00  0.00           H  
HETATM   61  H20 UNL     1      -8.055  -0.735   2.481  1.00  0.00           H  
HETATM   62  H21 UNL     1      -6.293   1.249   2.020  1.00  0.00           H  
HETATM   63  H22 UNL     1      -8.746   1.425   0.649  1.00  0.00           H  
HETATM   64  H23 UNL     1      -7.207   1.695  -0.796  1.00  0.00           H  
HETATM   65  H24 UNL     1      -6.584   3.570  -0.090  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.751  -3.440  -2.176  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.183  -2.918  -1.439  1.00  0.00           H  
HETATM   68  H27 UNL     1      -1.738  -2.110  -2.946  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.277  -1.054  -1.513  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.117   2.585  -0.593  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.760   1.910   0.987  1.00  0.00           H  
HETATM   72  H31 UNL     1       4.123   0.537  -1.484  1.00  0.00           H  
HETATM   73  H32 UNL     1       5.937   0.500   2.045  1.00  0.00           H  
HETATM   74  H33 UNL     1       7.208   0.521   3.660  1.00  0.00           H  
HETATM   75  H34 UNL     1       8.750   1.447   3.896  1.00  0.00           H  
HETATM   76  H35 UNL     1       7.481   2.018   2.712  1.00  0.00           H  
HETATM   77  H36 UNL     1      10.221  -0.712   0.779  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   36   36
CONECT    6    7   35   46
CONECT    7    8
CONECT    8    9   47   48
CONECT    9   10   35   49
CONECT   10   11   33   50
CONECT   11   12   12   32
CONECT   12   13   51
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   52   53   54
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   55
CONECT   19   20
CONECT   20   21   23   56
CONECT   21   22   57   58
CONECT   22   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28   64
CONECT   28   65
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   66   67   68
CONECT   32   69
CONECT   33   34
CONECT   34   35   70   71
CONECT   35   72
CONECT   36   37   73
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   74   75   76
CONECT   40   41
CONECT   41   77
END

HMDB0038261
     RDKit          3D
(+)-7-epi-Syringaresinol 4'-glucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
    7.1641   -2.9856   -2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -2.3666   -1.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.6048   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540   -1.4467   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -0.6770    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.5037    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.6730    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -1.2528    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.1372   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    1.0532   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.7801   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.7487    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.5967    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197    2.5467    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    3.6891    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.4939   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798    0.3396    0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.7516   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059   -0.4040   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.1855   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318   -1.6833   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515   -0.6051   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615   -0.6119    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7760   -1.2333    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    0.8624    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2112    1.2044    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660    1.6046   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    2.8759    0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.4537   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -1.5997   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -2.5703   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.3029   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    1.5129    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.7314    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.4216   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -0.1047    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251   -0.2385    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.3562    2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982    1.1329    3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673   -1.0095    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -1.1628    0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -3.8791   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -3.3741   -3.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927   -2.3141   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -1.9097   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -0.1372    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -1.0065    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -2.1769   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -0.4679   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.8115   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    2.6358    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    4.4203    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    3.4393    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    4.2082    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138    1.2943   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823   -2.1167   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503   -2.2493   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771   -2.3314   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4116   -0.3016   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7917   -0.9194    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0551   -0.7354    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    1.2488    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7463    1.4255    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.6949   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    3.5695   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -3.4403   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -2.9184   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.1103   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.0542   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.5853   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.9100    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.5369   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    0.4998    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.5208    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.4471    3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806    2.0176    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -0.7124    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 35  6  1  0
 35  9  1  0
 32 11  1  0
 27 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₃

Average Molecular Weight

580.5776

Monoisotopic Molecular Weight

580.215591238

IUPAC Name

2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3

InChI Key

WEKCEGQSIIQPAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Hexose monosaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Furofuran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Acetal
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038261)
Cytoplasm (HMDB: HMDB0038261)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038261)

Source

Exogenous

Exogenous (HMDB: HMDB0038261)

Food

Food (HMDB: HMDB0038261)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038261)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038261)

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	0.46 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-0.31	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.17 m³·mol⁻¹	ChemAxon
Polarizability	58.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.399	31661259
DarkChem	[M-H]-	226.851	31661259
DeepCCS	[M+H]+	219.372	30932474
DeepCCS	[M-H]-	216.977	30932474
DeepCCS	[M-2H]-	249.859	30932474
DeepCCS	[M+Na]+	225.285	30932474
AllCCS	[M+H]+	232.5	32859911
AllCCS	[M+H-H2O]+	231.1	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.2	32859911
AllCCS	[M-H]-	228.4	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	233.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-7-epi-Syringaresinol 4'-glucoside	COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	5008.6	Standard polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside	COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4585.0	Standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside	COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4990.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-7-epi-Syringaresinol 4'-glucoside,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4719.9	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4706.8	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4665.7	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4666.1	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4672.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4543.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #10	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4476.5	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4499.3	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4493.9	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4501.9	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4519.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4495.6	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4522.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4463.5	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TMS,isomer #9	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4477.3	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4419.8	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #10	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4365.8	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4403.9	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4426.1	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4375.4	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4398.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4381.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4391.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4448.7	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,3TMS,isomer #9	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4385.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,4TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4346.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,4TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4398.5	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,4TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4340.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,4TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4307.6	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,4TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4360.1	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	4971.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4943.6	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4953.6	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4938.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,1TBDMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	4952.4	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5051.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #10	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	5021.0	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5038.4	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5025.8	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5037.1	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	5055.8	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #6	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	5027.4	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #7	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	5059.7	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #8	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1O	4991.2	Semi standard non polar	33892256
(+)-7-epi-Syringaresinol 4'-glucoside,2TBDMS,isomer #9	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1O	5008.6	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 - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-8645290000-af3ca4ff33eb5a44f7cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-6417019000-4ba0c054ac294094878a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS ("(+)-7-epi-Syringaresinol 4'-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 6V, Negative-QTOF	splash10-014i-0210900000-4de6a877f276d9a04db0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 10V, Positive-QTOF	splash10-0159-0100960000-f72e2be095aa1bb324c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 20V, Positive-QTOF	splash10-014i-0134910000-67c474cb8499e44f9fc9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 40V, Positive-QTOF	splash10-014i-1910000000-8af3b4c9d97ca9bb83e2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 10V, Negative-QTOF	splash10-00or-1300590000-f7a676f0ae2be88cfd36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 20V, Negative-QTOF	splash10-0i00-1315930000-fb5c356d15ee547c0243	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 40V, Negative-QTOF	splash10-000i-7839700000-d922dfc5e0c9eab34142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 10V, Negative-QTOF	splash10-004i-0000190000-39ae9aa9168c3ab60495	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 20V, Negative-QTOF	splash10-0bvj-2100490000-8c717f937ae90acc9c6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 40V, Negative-QTOF	splash10-0fc0-1129860000-bc9357d192a16a2744b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 10V, Positive-QTOF	splash10-0159-0220590000-caa124c9ee1ec5e95c7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 20V, Positive-QTOF	splash10-014i-0361940000-519695f5c4c9110dd0b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-7-epi-Syringaresinol 4'-glucoside 40V, Positive-QTOF	splash10-0aos-6320960000-cfbe36c2692d1a2fec69	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB017557

KNApSAcK ID

Not Available

Chemspider ID

3684769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4486984

PDB ID

Not Available

ChEBI ID

168616

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 (+)-7-epi-Syringaresinol 4'-glucoside (HMDB0038261)

MOL for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

3D MOL for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

3D SDF for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

3D-SDF for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

PDB for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

3D PDB for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

SMILES for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

INCHI for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

Structure for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

3D Structure for HMDB0038261 ((+)-7-epi-Syringaresinol 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra