Hmdb loader

Showing metabocard for Didymin (HMDB0029482)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:40 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029482
Secondary Accession Numbers
  • HMDB29482
Metabolite Identification
Common NameDidymin
DescriptionDidymin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Didymin is found, on average, in the highest concentration within a few different foods, such as sweet oranges (Citrus sinensis), mandarin orange (clementine, tangerine), and grapefruits (Citrus X paradisi). Didymin has also been detected, but not quantified in, several different foods, such as citrus, teas (Camellia sinensis), red tea, green tea, and grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima). This could make didymin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Didymin.
Structure
Data?1582753424
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029482 (Didymin)


  Mrv0541 02241217402D          

 42 46  0  0  0  0            999 V2000
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029482 (Didymin)

HMDB0029482
     RDKit          3D
Didymin
 76 80  0  0  0  0  0  0  0  0999 V2000
   11.5114    0.9858    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496   -0.0451    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375   -0.0666    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2816    0.9271    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    0.9141   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.0684   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.0429   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.0261   -2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.7558   -3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -0.6745   -4.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -0.5739   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.6161   -3.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8352   -4.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.4460   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2308   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0550   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.0494   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.0408   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.5602    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6732    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -1.1879    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -0.6335    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880    0.6504    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    1.1647    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    2.6381    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3421    0.4665    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722    1.0360    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -1.0043    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2300   -1.7056    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -1.4877    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872   -1.2802    2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.3901    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3528    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6101    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    2.7659    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.3445   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.5976   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.1912   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.3597   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -0.3217   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -1.0633    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.0688    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    1.1382    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274    1.9624    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682    0.6829    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272    1.7367    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    1.7296   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.9556   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -2.0591   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517   -0.7221   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.8713   -5.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.4886   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.2096   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.0799   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.4194    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -2.2611    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -0.6293   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416    0.9333   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    2.8640    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    3.2206    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    2.9569    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5952    0.6143    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    1.0250    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1358   -1.0910   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770   -1.4172    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7558   -2.5460    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -0.3145    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.6229    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.1023    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.7682    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    3.3567    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.0314   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4697   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.0192    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.8573    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081   -1.8814    2.3004 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END
Download

3D SDF for HMDB0029482 (Didymin)


  Mrv0541 02241217402D          

 42 46  0  0  0  0            999 V2000
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029482

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3

> <INCHI_KEY>
RMCRQBAILCLJGU-UHFFFAOYSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.5612

> <EXACT_MASS>
594.194855796

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.40938459454453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.010991665999998818

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914314839854367

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835389961231096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
138.7861

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029482 (Didymin)

HMDB0029482
     RDKit          3D
Didymin
 76 80  0  0  0  0  0  0  0  0999 V2000
   11.5114    0.9858    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496   -0.0451    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375   -0.0666    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2816    0.9271    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    0.9141   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.0684   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.0429   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.0261   -2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.7558   -3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -0.6745   -4.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -0.5739   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.6161   -3.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8352   -4.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.4460   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2308   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0550   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.0494   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.0408   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.5602    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6732    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -1.1879    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -0.6335    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880    0.6504    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    1.1647    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    2.6381    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3421    0.4665    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722    1.0360    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -1.0043    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2300   -1.7056    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -1.4877    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872   -1.2802    2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.3901    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3528    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6101    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    2.7659    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.3445   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.5976   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.1912   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.3597   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -0.3217   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -1.0633    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.0688    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    1.1382    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274    1.9624    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682    0.6829    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272    1.7367    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    1.7296   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.9556   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -2.0591   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517   -0.7221   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.8713   -5.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.4886   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.2096   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.0799   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.4194    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -2.2611    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -0.6293   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416    0.9333   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    2.8640    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    3.2206    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    2.9569    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5952    0.6143    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    1.0250    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1358   -1.0910   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770   -1.4172    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7558   -2.5460    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -0.3145    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.6229    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.1023    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.7682    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    3.3567    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.0314   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4697   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.0192    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.8573    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081   -1.8814    2.3004 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END
Download

PDB for HMDB0029482 (Didymin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.335   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.667  -0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.667   2.695   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.667   4.235   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.001   4.235   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.334  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.334  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.004  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.004  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.666  -0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.333  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.334   0.385   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.669  -1.925   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.004  -2.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.004  -4.235   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.666   2.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.333   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.668   1.925   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.002   2.695   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.004   1.925   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.004   0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.336  -0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.336  -1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.671  -2.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.333   4.235   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.336  -2.695   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.671  -1.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.671   0.385   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   19                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12    2                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19    6   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   20   29   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   22   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   25   34   36                                                  
CONECT   36   35   37   42                                                  
CONECT   37   27   36   38                                                  
CONECT   38   37                                                            
CONECT   39   31                                                            
CONECT   40   16   41                                                       
CONECT   41   40                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
Download

3D PDB for HMDB0029482 (Didymin)

COMPND    HMDB0029482
HETATM    1  C1  UNL     1      11.511   0.986   2.224  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.550  -0.045   2.315  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.437  -0.067   1.482  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.282   0.927   0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.180   0.914  -0.265  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.218  -0.068  -0.214  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.074  -0.043  -1.109  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.226  -1.026  -2.277  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.066  -0.756  -3.169  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.174  -0.675  -4.417  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.731  -0.574  -2.579  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.589  -0.616  -3.351  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.697  -0.835  -4.718  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.333  -0.446  -2.801  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.254  -0.231  -1.445  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.047  -0.055  -0.837  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.240  -0.049  -1.364  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.052  -1.041  -0.819  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.051  -0.560   0.008  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.621  -1.673   0.839  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.605  -1.188   1.652  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.700  -0.633   1.067  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.988   0.650   1.542  1.00  0.00           O  
HETATM   24  C17 UNL     1      -7.047   1.165   0.806  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.219   2.638   1.016  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.342   0.467   1.185  1.00  0.00           C  
HETATM   27  O8  UNL     1      -9.372   1.036   0.420  1.00  0.00           O  
HETATM   28  C20 UNL     1      -8.161  -1.004   0.816  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.230  -1.706   1.349  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.905  -1.488   1.491  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.087  -1.280   2.877  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.376   0.390   1.006  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.374  -0.353   1.629  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.866   1.610   0.308  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.551   2.766   0.645  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.798   1.344  -1.158  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.949   1.598  -1.858  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.433  -0.191  -0.674  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.683  -0.360  -1.216  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.845  -0.322  -0.463  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.394  -1.063   0.717  1.00  0.00           C  
HETATM   42  C28 UNL     1       8.498  -1.069   1.565  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.862   1.138   1.176  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.127   1.962   2.584  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.368   0.683   2.878  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.027   1.737   0.489  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.101   1.730  -0.978  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.930   0.956  -1.602  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.253  -2.059  -1.917  1.00  0.00           H  
HETATM   50  H8  UNL     1       7.152  -0.722  -2.814  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.878  -0.871  -5.310  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.450  -0.489  -3.462  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.198  -0.210  -2.452  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.865  -0.080  -0.526  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.118  -2.419   0.149  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.850  -2.261   1.362  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.717  -0.629  -0.024  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.842   0.933  -0.260  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.314   2.864   0.862  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.685   3.221   0.229  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.959   2.957   2.033  1.00  0.00           H  
HETATM   62  H20 UNL     1      -8.595   0.614   2.235  1.00  0.00           H  
HETATM   63  H21 UNL     1     -10.210   1.025   0.955  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.136  -1.091  -0.277  1.00  0.00           H  
HETATM   65  H23 UNL     1      -9.377  -1.417   2.276  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.756  -2.546   1.274  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.981  -0.315   3.068  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.131   0.623   1.789  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.094   0.102   2.445  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.806   1.768   0.664  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.041   3.357   1.265  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.012   2.031  -1.593  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.769   1.470  -2.810  1.00  0.00           H  
HETATM   74  H32 UNL     1       2.339  -0.019   0.397  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.672  -1.857   0.801  1.00  0.00           H  
HETATM   76  H34 UNL     1       8.608  -1.881   2.300  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8   40   48
CONECT    8    9   49   50
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   51
CONECT   14   15   15   52
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   36   53
CONECT   18   19
CONECT   19   20   32   54
CONECT   20   21   55   56
CONECT   21   22
CONECT   22   23   30   57
CONECT   23   24
CONECT   24   25   26   58
CONECT   25   59   60   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   73
CONECT   38   39   39   74
CONECT   39   40
CONECT   41   42   42   75
CONECT   42   76
END
Download

SMILES for HMDB0029482 (Didymin)

COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
Download

INCHI for HMDB0029482 (Didymin)

InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4'-Methoxy-5,7-dihydroxyflavanone-7-O-rutinosideHMDB
NeoponcirinHMDB
Chemical FormulaC28H34O14
Average Molecular Weight594.5612
Monoisotopic Molecular Weight594.194855796
IUPAC Name5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number14259-47-3
SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
InChI Identifier
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
InChI KeyRMCRQBAILCLJGU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavanone
  • Flavan
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point211 - 213 °CNot Available
Boiling Point896.60 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility636.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.720 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.01 g/LALOGPS
logP-0.11ALOGPS
logP-0.011ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area214.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity138.79 m³·mol⁻¹ChemAxon
Polarizability59.41 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+233.08631661259
DarkChem[M-H]-229.47231661259
DeepCCS[M+H]+224.39730932474
DeepCCS[M-H]-222.00230932474
DeepCCS[M-2H]-254.88730932474
DeepCCS[M+Na]+230.3130932474
AllCCS[M+H]+233.832859911
AllCCS[M+H-H2O]+232.632859911
AllCCS[M+NH4]+234.832859911
AllCCS[M+Na]+235.132859911
AllCCS[M-H]-225.232859911
AllCCS[M+Na-2H]-227.732859911
AllCCS[M+HCOO]-230.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DidyminCOC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O5267.8Standard polar33892256
DidyminCOC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O4848.0Standard non polar33892256
DidyminCOC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O5305.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Didymin,1TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)C=C15150.1Semi standard non polar33892256
Didymin,1TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C15108.8Semi standard non polar33892256
Didymin,1TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C15113.1Semi standard non polar33892256
Didymin,1TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15141.0Semi standard non polar33892256
Didymin,1TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C15157.7Semi standard non polar33892256
Didymin,1TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C15154.1Semi standard non polar33892256
Didymin,1TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15151.8Semi standard non polar33892256
Didymin,2TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15080.5Semi standard non polar33892256
Didymin,2TMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14979.6Semi standard non polar33892256
Didymin,2TMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14994.5Semi standard non polar33892256
Didymin,2TMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15044.2Semi standard non polar33892256
Didymin,2TMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15012.2Semi standard non polar33892256
Didymin,2TMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14988.2Semi standard non polar33892256
Didymin,2TMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C15030.4Semi standard non polar33892256
Didymin,2TMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15074.8Semi standard non polar33892256
Didymin,2TMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C15067.5Semi standard non polar33892256
Didymin,2TMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C15090.6Semi standard non polar33892256
Didymin,2TMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C15068.1Semi standard non polar33892256
Didymin,2TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C15029.8Semi standard non polar33892256
Didymin,2TMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C15086.1Semi standard non polar33892256
Didymin,2TMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C15099.1Semi standard non polar33892256
Didymin,2TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C15024.5Semi standard non polar33892256
Didymin,2TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15049.3Semi standard non polar33892256
Didymin,2TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C15043.6Semi standard non polar33892256
Didymin,2TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C15062.7Semi standard non polar33892256
Didymin,2TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15010.0Semi standard non polar33892256
Didymin,2TMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C15021.3Semi standard non polar33892256
Didymin,2TMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14993.3Semi standard non polar33892256
Didymin,3TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14901.6Semi standard non polar33892256
Didymin,3TMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14909.0Semi standard non polar33892256
Didymin,3TMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14871.1Semi standard non polar33892256
Didymin,3TMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14928.3Semi standard non polar33892256
Didymin,3TMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14930.4Semi standard non polar33892256
Didymin,3TMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14972.2Semi standard non polar33892256
Didymin,3TMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14955.4Semi standard non polar33892256
Didymin,3TMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14908.1Semi standard non polar33892256
Didymin,3TMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14878.6Semi standard non polar33892256
Didymin,3TMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14856.9Semi standard non polar33892256
Didymin,3TMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14892.0Semi standard non polar33892256
Didymin,3TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14925.4Semi standard non polar33892256
Didymin,3TMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14908.8Semi standard non polar33892256
Didymin,3TMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14865.4Semi standard non polar33892256
Didymin,3TMS,isomer #22COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14918.1Semi standard non polar33892256
Didymin,3TMS,isomer #23COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14858.0Semi standard non polar33892256
Didymin,3TMS,isomer #24COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14900.8Semi standard non polar33892256
Didymin,3TMS,isomer #25COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14879.5Semi standard non polar33892256
Didymin,3TMS,isomer #26COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14919.4Semi standard non polar33892256
Didymin,3TMS,isomer #27COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14883.4Semi standard non polar33892256
Didymin,3TMS,isomer #28COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14948.2Semi standard non polar33892256
Didymin,3TMS,isomer #29COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14895.3Semi standard non polar33892256
Didymin,3TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14964.9Semi standard non polar33892256
Didymin,3TMS,isomer #30COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14944.7Semi standard non polar33892256
Didymin,3TMS,isomer #31COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14923.5Semi standard non polar33892256
Didymin,3TMS,isomer #32COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14945.3Semi standard non polar33892256
Didymin,3TMS,isomer #33COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C15003.3Semi standard non polar33892256
Didymin,3TMS,isomer #34COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C15012.4Semi standard non polar33892256
Didymin,3TMS,isomer #35COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14973.1Semi standard non polar33892256
Didymin,3TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14937.6Semi standard non polar33892256
Didymin,3TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14983.6Semi standard non polar33892256
Didymin,3TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C14921.6Semi standard non polar33892256
Didymin,3TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14894.1Semi standard non polar33892256
Didymin,3TMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14853.0Semi standard non polar33892256
Didymin,3TMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14905.5Semi standard non polar33892256
Didymin,4TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14793.0Semi standard non polar33892256
Didymin,4TMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14841.1Semi standard non polar33892256
Didymin,4TMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14801.7Semi standard non polar33892256
Didymin,4TMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14752.0Semi standard non polar33892256
Didymin,4TMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14814.1Semi standard non polar33892256
Didymin,4TMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14750.7Semi standard non polar33892256
Didymin,4TMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14782.4Semi standard non polar33892256
Didymin,4TMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14769.5Semi standard non polar33892256
Didymin,4TMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14764.0Semi standard non polar33892256
Didymin,4TMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14804.2Semi standard non polar33892256
Didymin,4TMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14791.4Semi standard non polar33892256
Didymin,4TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14765.3Semi standard non polar33892256
Didymin,4TMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14885.3Semi standard non polar33892256
Didymin,4TMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14756.4Semi standard non polar33892256
Didymin,4TMS,isomer #22COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14724.2Semi standard non polar33892256
Didymin,4TMS,isomer #23COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14764.7Semi standard non polar33892256
Didymin,4TMS,isomer #24COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14732.8Semi standard non polar33892256
Didymin,4TMS,isomer #25COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14765.3Semi standard non polar33892256
Didymin,4TMS,isomer #26COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14751.8Semi standard non polar33892256
Didymin,4TMS,isomer #27COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14744.6Semi standard non polar33892256
Didymin,4TMS,isomer #28COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14784.3Semi standard non polar33892256
Didymin,4TMS,isomer #29COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14764.6Semi standard non polar33892256
Didymin,4TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14733.8Semi standard non polar33892256
Didymin,4TMS,isomer #30COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14792.6Semi standard non polar33892256
Didymin,4TMS,isomer #31COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14773.6Semi standard non polar33892256
Didymin,4TMS,isomer #32COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14809.8Semi standard non polar33892256
Didymin,4TMS,isomer #33COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14792.4Semi standard non polar33892256
Didymin,4TMS,isomer #34COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14848.6Semi standard non polar33892256
Didymin,4TMS,isomer #35COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14886.9Semi standard non polar33892256
Didymin,4TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14774.5Semi standard non polar33892256
Didymin,4TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14778.1Semi standard non polar33892256
Didymin,4TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14745.1Semi standard non polar33892256
Didymin,4TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14789.5Semi standard non polar33892256
Didymin,4TMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14820.6Semi standard non polar33892256
Didymin,4TMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14857.5Semi standard non polar33892256
Didymin,1TBDMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)C=C15403.3Semi standard non polar33892256
Didymin,1TBDMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C15369.7Semi standard non polar33892256
Didymin,1TBDMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C15364.5Semi standard non polar33892256
Didymin,1TBDMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15387.8Semi standard non polar33892256
Didymin,1TBDMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15410.9Semi standard non polar33892256
Didymin,1TBDMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15410.3Semi standard non polar33892256
Didymin,1TBDMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15392.2Semi standard non polar33892256
Didymin,2TBDMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15513.5Semi standard non polar33892256
Didymin,2TBDMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15452.2Semi standard non polar33892256
Didymin,2TBDMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15454.5Semi standard non polar33892256
Didymin,2TBDMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15468.7Semi standard non polar33892256
Didymin,2TBDMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15446.0Semi standard non polar33892256
Didymin,2TBDMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15452.3Semi standard non polar33892256
Didymin,2TBDMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15463.7Semi standard non polar33892256
Didymin,2TBDMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15503.3Semi standard non polar33892256
Didymin,2TBDMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15514.5Semi standard non polar33892256
Didymin,2TBDMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15534.1Semi standard non polar33892256
Didymin,2TBDMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15509.0Semi standard non polar33892256
Didymin,2TBDMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C15487.9Semi standard non polar33892256
Didymin,2TBDMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15519.4Semi standard non polar33892256
Didymin,2TBDMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15519.0Semi standard non polar33892256
Didymin,2TBDMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C15474.3Semi standard non polar33892256
Didymin,2TBDMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15493.4Semi standard non polar33892256
Didymin,2TBDMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15497.8Semi standard non polar33892256
Didymin,2TBDMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15505.4Semi standard non polar33892256
Didymin,2TBDMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15473.3Semi standard non polar33892256
Didymin,2TBDMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C15470.5Semi standard non polar33892256
Didymin,2TBDMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15451.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-7441290000-f19672e569568260db562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (1 TMS) - 70eV, Positivesplash10-0002-7331009000-0b3592e4fad946f7ac5a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS ("Didymin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Didymin GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-0006-0020090000-df259aa1ee3ac7a168c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-0gw0-0980000000-790679bf779cba9ced562021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-01p9-0970000000-e3355972d2b8c61ce5772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-0006-0030090000-b187714caacb9f9052402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-0006-0020090000-c7879eacbbc115d0eed82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000i-0091000000-3f8892e2b54749ab03cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000j-0391510000-410c70eec25b11be2f6f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000i-0090030000-3275be6998913475f1652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000i-0090030000-660ec55a6ec2498df0fd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000i-0090030000-801701c80fb905c4cee52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000i-0091000000-7937ca316fe65aa840232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-01p9-0980000000-392d15f02ab2f6777f772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Didymin 6V, Positive-QTOFsplash10-000j-0391410000-c0b98af134a46b6617872021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 10V, Positive-QTOFsplash10-002s-0290260000-87e824e7ff71cf49eccf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 20V, Positive-QTOFsplash10-000i-0390100000-e833b7ae36c4c6aabdb42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 40V, Positive-QTOFsplash10-0f79-0960000000-f3a1b2db7e551bbabb152015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 10V, Negative-QTOFsplash10-000f-3490380000-4d255fb7584ab38781052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 20V, Negative-QTOFsplash10-000i-2590110000-49d0f437355f5323bdf92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 40V, Negative-QTOFsplash10-00kr-2390000000-5e728be84d6bcb578e7d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 10V, Positive-QTOFsplash10-000b-0080950000-1a2f0a20af4ac007f8a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 20V, Positive-QTOFsplash10-000i-0190200000-68ab296ebd5cadb0e15c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 40V, Positive-QTOFsplash10-0f79-0890000000-899b343ebc9b1b5ac1f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 10V, Negative-QTOFsplash10-0006-0030090000-d6a5cf4c786068643d092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 20V, Negative-QTOFsplash10-000l-0190070000-2d35a20054000a9231ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Didymin 40V, Negative-QTOFsplash10-0f80-0970020000-e277effb9cf7acc7b4ea2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000612
KNApSAcK IDC00008223
Chemspider ID77297
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85705
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1701111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hung JY, Hsu YL, Ko YC, Tsai YM, Yang CJ, Huang MS, Kuo PL: Didymin, a dietary flavonoid glycoside from citrus fruits, induces Fas-mediated apoptotic pathway in human non-small-cell lung cancer cells in vitro and in vivo. Lung Cancer. 2010 Jun;68(3):366-74. doi: 10.1016/j.lungcan.2009.08.013. Epub 2009 Sep 5. [PubMed:19733932 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .