Hmdb loader

Showing metabocard for Narirutin (HMDB0033740)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:29:59 UTC
Update Date2022-03-07 02:53:50 UTC
HMDB IDHMDB0033740
Secondary Accession Numbers
  • HMDB33740
Metabolite Identification
Common NameNarirutin
DescriptionNarirutin 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. Narirutin is a bland tasting compound. Narirutin is found, on average, in the highest concentration within a few different foods, such as peppermints (Mentha X piperita), grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima), and grapefruits (Citrus X paradisi) and in a lower concentration in lemons (Citrus limon), mandarin orange (clementine, tangerine), and limes (Citrus aurantiifolia). Narirutin has also been detected, but not quantified in, several different foods, such as red tea, pummelos (Citrus maxima), teas (Camellia sinensis), globe artichokes (Cynara scolymus), and green tea. This could make narirutin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Narirutin.
Structure
Data?1563862453
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033740 (Narirutin)


  Mrv0541 05061307202D          

 41 45  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  9  1  0  0  0  0
 37 26  1  0  0  0  0
 38 10  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033740 (Narirutin)

HMDB0033740
     RDKit          3D
Narirutin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -7.9657    2.1845   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708    0.7668   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623    0.3705   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.4684   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.3768   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.3097   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.7064   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -0.0151   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -0.8423   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.3291    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.1301   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.1440   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.6218   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.6397   -3.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.0974   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    1.0879    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.6151    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    1.5700    0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    2.1644    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    1.2442    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.7075    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412    0.8850    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655   -0.4211    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -1.2933    1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -0.9289    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -0.0734    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156    2.6245   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    1.6090   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.1487   -2.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.2509    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -3.0238   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -2.0924    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -3.2282    2.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -1.6888    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.8063    0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    0.1926    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -0.2364    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098   -0.8606    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3620   -1.2654    1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -0.2063   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5389    0.5302    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3463    2.7754   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174    2.2966   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    2.6121   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129    0.6597   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    1.4963   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.7936    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    1.1046   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -1.2049   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.8654   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -0.2187   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    0.3059   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.6122    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    3.0420    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815    2.7457    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    1.2530    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7665   -1.4391    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -1.9529    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395   -0.4835   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    3.5816   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825    2.7612   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -2.6738    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.2662   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2010    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.9765    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -1.1683    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.0962    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721    1.0782    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996   -1.0187    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -1.7201   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2143   -2.2221    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124   -1.0160   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2870   -0.0614    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  7  1  0
 17 11  1  0
 26 20  1  0
 28 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
M  END
Download

3D SDF for HMDB0033740 (Narirutin)


  Mrv0541 05061307202D          

 41 45  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  2  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  9  1  0  0  0  0
 37 26  1  0  0  0  0
 38 10  1  0  0  0  0
 38 26  1  0  0  0  0
 39 13  1  0  0  0  0
 39 27  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033740

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3

> <INCHI_KEY>
HXTFHSYLYXVTHC-UHFFFAOYSA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1975563598773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-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>
-0.35

> <JCHEM_LOGP>
-0.15688572199999937

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.990021100337051

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315489957843841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
134.30379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-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 HMDB0033740 (Narirutin)

HMDB0033740
     RDKit          3D
Narirutin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -7.9657    2.1845   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7708    0.7668   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623    0.3705   -1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.4684   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493   -0.3768   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.3097   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.7064   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -0.0151   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -0.8423   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.3291    0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.1301   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    0.1440   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.6218   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    0.6397   -3.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.0974   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    1.0879    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    0.6151    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    1.5700    0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    2.1644    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    1.2442    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.7075    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412    0.8850    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655   -0.4211    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -1.2933    1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   -0.9289    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -0.0734    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156    2.6245   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    1.6090   -1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.1487   -2.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.2509    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -3.0238   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -2.0924    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -3.2282    2.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -1.6888    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.8063    0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010    0.1926    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -0.2364    1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098   -0.8606    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3620   -1.2654    1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -0.2063   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5389    0.5302    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3463    2.7754   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174    2.2966   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    2.6121   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129    0.6597   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    1.4963   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    0.7936    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    1.1046   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -1.2049   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.8654   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -0.2187   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    0.3059   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.6122    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    3.0420    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815    2.7457    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    1.2530    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7665   -1.4391    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -1.9529    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395   -0.4835   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    3.5816   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825    2.7612   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -2.6738    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.2662   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2010    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.9765    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -1.1683    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -3.0962    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721    1.0782    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996   -1.0187    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -1.7201   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2143   -2.2221    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0124   -1.0160   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2870   -0.0614    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  7  1  0
 17 11  1  0
 26 20  1  0
 28 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
M  END
Download

PDB for HMDB0033740 (Narirutin)

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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   17                                                       
CONECT    8   15   16                                                       
CONECT    9   18   37                                                       
CONECT   10    1   20   38                                                  
CONECT   11    2    3   16                                                  
CONECT   12    4    5   28                                                  
CONECT   13    6    7   39                                                  
CONECT   14    6   19   29                                                  
CONECT   15    8   19   30                                                  
CONECT   16    8   11   40                                                  
CONECT   17    7   19   40                                                  
CONECT   18    9   21   41                                                  
CONECT   19   14   15   17                                                  
CONECT   20   10   22   31                                                  
CONECT   21   18   23   32                                                  
CONECT   22   20   24   33                                                  
CONECT   23   21   25   34                                                  
CONECT   24   22   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   37   38                                                  
CONECT   27   25   39   41                                                  
CONECT   28   12                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37    9   26                                                       
CONECT   38   10   26                                                       
CONECT   39   13   27                                                       
CONECT   40   16   17                                                       
CONECT   41   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END
Download

3D PDB for HMDB0033740 (Narirutin)

COMPND    HMDB0033740
HETATM    1  C1  UNL     1      -7.966   2.185  -1.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.771   0.767  -1.458  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.462   0.371  -1.570  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.755   0.468  -0.398  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.649  -0.377  -0.425  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.447   0.310  -0.301  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.326  -0.706  -0.344  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.130  -0.015  -0.220  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.027  -0.842  -0.504  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.057  -0.329   0.180  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.256   0.130  -0.343  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.562   0.144  -1.686  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.792   0.622  -2.147  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.110   0.640  -3.503  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.747   1.097  -1.280  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.452   1.088   0.068  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.236   0.615   0.516  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.428   1.570   0.917  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.638   2.164   0.563  1.00  0.00           C  
HETATM   20  C14 UNL     1       7.792   1.244   0.771  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.961   1.708   1.368  1.00  0.00           C  
HETATM   22  C16 UNL     1      10.041   0.885   1.575  1.00  0.00           C  
HETATM   23  C17 UNL     1       9.965  -0.421   1.185  1.00  0.00           C  
HETATM   24  O7  UNL     1      11.033  -1.293   1.374  1.00  0.00           O  
HETATM   25  C18 UNL     1       8.822  -0.929   0.586  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.738  -0.073   0.386  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.716   2.624  -0.874  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.049   1.609  -1.721  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.514   1.149  -2.795  1.00  0.00           O  
HETATM   30  C22 UNL     1      -0.283  -2.251   0.042  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.957  -3.024  -0.900  1.00  0.00           O  
HETATM   32  C23 UNL     1      -1.139  -2.092   1.274  1.00  0.00           C  
HETATM   33  O10 UNL     1      -1.162  -3.228   2.060  1.00  0.00           O  
HETATM   34  C24 UNL     1      -2.528  -1.689   0.796  1.00  0.00           C  
HETATM   35  O11 UNL     1      -3.194  -2.806   0.306  1.00  0.00           O  
HETATM   36  C25 UNL     1      -6.601   0.193   0.838  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.820  -0.236   1.907  1.00  0.00           O  
HETATM   38  C26 UNL     1      -7.610  -0.861   0.424  1.00  0.00           C  
HETATM   39  O13 UNL     1      -8.362  -1.265   1.522  1.00  0.00           O  
HETATM   40  C27 UNL     1      -8.537  -0.206  -0.575  1.00  0.00           C  
HETATM   41  O14 UNL     1      -9.539   0.530   0.054  1.00  0.00           O  
HETATM   42  H1  UNL     1      -8.346   2.775  -1.879  1.00  0.00           H  
HETATM   43  H2  UNL     1      -8.717   2.297  -0.217  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.008   2.612  -0.664  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.213   0.660  -2.493  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.352   1.496  -0.279  1.00  0.00           H  
HETATM   47  H6  UNL     1      -3.418   0.794   0.702  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.321   1.105  -1.047  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.385  -1.205  -1.335  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.132  -0.865  -1.585  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.844  -0.219  -2.404  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.461   0.306  -4.215  1.00  0.00           H  
HETATM   53  H12 UNL     1       3.011   0.612   1.589  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.752   3.042   1.264  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.982   2.746   1.662  1.00  0.00           H  
HETATM   56  H15 UNL     1      10.936   1.253   2.036  1.00  0.00           H  
HETATM   57  H16 UNL     1      11.767  -1.439   0.700  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.795  -1.953   0.293  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.840  -0.484  -0.087  1.00  0.00           H  
HETATM   60  H19 UNL     1       6.139   3.582  -1.023  1.00  0.00           H  
HETATM   61  H20 UNL     1       7.783   2.761  -1.139  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.711  -2.674   0.294  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.386  -3.266  -1.656  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.742  -1.201   1.831  1.00  0.00           H  
HETATM   65  H24 UNL     1      -0.780  -2.976   2.951  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.091  -1.168   1.582  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.919  -3.096   0.922  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.172   1.078   1.171  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.300  -1.019   2.323  1.00  0.00           H  
HETATM   70  H29 UNL     1      -7.133  -1.720  -0.094  1.00  0.00           H  
HETATM   71  H30 UNL     1      -8.214  -2.222   1.740  1.00  0.00           H  
HETATM   72  H31 UNL     1      -9.012  -1.016  -1.199  1.00  0.00           H  
HETATM   73  H32 UNL     1     -10.287  -0.061   0.309  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   47   48
CONECT    7    8   34   49
CONECT    8    9
CONECT    9   10   30   50
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   16   28
CONECT   16   17   17   18
CONECT   17   53
CONECT   18   19
CONECT   19   20   27   54
CONECT   20   21   21   26
CONECT   21   22   55
CONECT   22   23   23   56
CONECT   23   24   25
CONECT   24   57
CONECT   25   26   26   58
CONECT   26   59
CONECT   27   28   60   61
CONECT   28   29   29
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   73
END
Download

SMILES for HMDB0033740 (Narirutin)

CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
Download

INCHI for HMDB0033740 (Narirutin)

InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
IsonaringeninHMDB
IsonaringinHMDB
Naringenin 7-O-rutinosideHMDB
Naringenin 7-rutinosideHMDB
Chemical FormulaC27H32O14
Average Molecular Weight580.5346
Monoisotopic Molecular Weight580.179205732
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 Number14259-46-2
SMILES
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
InChI KeyHXTFHSYLYXVTHC-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
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavanone
  • Hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point160 - 165 °CNot Available
Boiling Point924.00 to 925.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2369 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.522 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.08 g/LALOGPS
logP-0.35ALOGPS
logP-0.16ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area225.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity134.3 m³·mol⁻¹ChemAxon
Polarizability57.2 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]+228.99931661259
DarkChem[M-H]-222.14331661259
DeepCCS[M+H]+227.85830932474
DeepCCS[M-H]-225.46330932474
DeepCCS[M-2H]-258.5830932474
DeepCCS[M+Na]+233.77130932474
AllCCS[M+H]+229.632859911
AllCCS[M+H-H2O]+228.332859911
AllCCS[M+NH4]+230.732859911
AllCCS[M+Na]+231.132859911
AllCCS[M-H]-221.832859911
AllCCS[M+Na-2H]-224.032859911
AllCCS[M+HCOO]-226.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NarirutinCC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O5275.1Standard polar33892256
NarirutinCC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O4879.4Standard non polar33892256
NarirutinCC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O5346.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Narirutin,1TMS,isomer #1CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O5139.1Semi standard non polar33892256
Narirutin,1TMS,isomer #2CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O)C1O5191.6Semi standard non polar33892256
Narirutin,1TMS,isomer #3CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O5148.2Semi standard non polar33892256
Narirutin,1TMS,isomer #4CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5145.2Semi standard non polar33892256
Narirutin,1TMS,isomer #5CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5138.1Semi standard non polar33892256
Narirutin,1TMS,isomer #6CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5124.1Semi standard non polar33892256
Narirutin,1TMS,isomer #7CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O5116.3Semi standard non polar33892256
Narirutin,1TMS,isomer #8CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5141.3Semi standard non polar33892256
Narirutin,2TMS,isomer #1CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O5158.1Semi standard non polar33892256
Narirutin,2TMS,isomer #10CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5124.8Semi standard non polar33892256
Narirutin,2TMS,isomer #11CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5089.5Semi standard non polar33892256
Narirutin,2TMS,isomer #12CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O5066.9Semi standard non polar33892256
Narirutin,2TMS,isomer #13CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5129.4Semi standard non polar33892256
Narirutin,2TMS,isomer #14CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5096.2Semi standard non polar33892256
Narirutin,2TMS,isomer #15CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5102.1Semi standard non polar33892256
Narirutin,2TMS,isomer #16CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5050.0Semi standard non polar33892256
Narirutin,2TMS,isomer #17CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O5018.9Semi standard non polar33892256
Narirutin,2TMS,isomer #18CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5075.5Semi standard non polar33892256
Narirutin,2TMS,isomer #19CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O5078.1Semi standard non polar33892256
Narirutin,2TMS,isomer #2CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O5123.4Semi standard non polar33892256
Narirutin,2TMS,isomer #20CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O5017.5Semi standard non polar33892256
Narirutin,2TMS,isomer #21CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4991.7Semi standard non polar33892256
Narirutin,2TMS,isomer #22CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C5058.5Semi standard non polar33892256
Narirutin,2TMS,isomer #23CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5033.2Semi standard non polar33892256
Narirutin,2TMS,isomer #24CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5009.2Semi standard non polar33892256
Narirutin,2TMS,isomer #25CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5066.2Semi standard non polar33892256
Narirutin,2TMS,isomer #26CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5047.1Semi standard non polar33892256
Narirutin,2TMS,isomer #27CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5038.9Semi standard non polar33892256
Narirutin,2TMS,isomer #28CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5046.8Semi standard non polar33892256
Narirutin,2TMS,isomer #3CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5091.1Semi standard non polar33892256
Narirutin,2TMS,isomer #4CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5102.9Semi standard non polar33892256
Narirutin,2TMS,isomer #5CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5083.0Semi standard non polar33892256
Narirutin,2TMS,isomer #6CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O5053.1Semi standard non polar33892256
Narirutin,2TMS,isomer #7CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5105.1Semi standard non polar33892256
Narirutin,2TMS,isomer #8CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O5139.8Semi standard non polar33892256
Narirutin,2TMS,isomer #9CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5126.5Semi standard non polar33892256
Narirutin,3TMS,isomer #1CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O5110.4Semi standard non polar33892256
Narirutin,3TMS,isomer #10CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O4947.1Semi standard non polar33892256
Narirutin,3TMS,isomer #11CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5028.0Semi standard non polar33892256
Narirutin,3TMS,isomer #12CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O4999.8Semi standard non polar33892256
Narirutin,3TMS,isomer #13CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O4935.2Semi standard non polar33892256
Narirutin,3TMS,isomer #14CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4884.1Semi standard non polar33892256
Narirutin,3TMS,isomer #15CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C4975.6Semi standard non polar33892256
Narirutin,3TMS,isomer #16CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4975.0Semi standard non polar33892256
Narirutin,3TMS,isomer #17CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4920.6Semi standard non polar33892256
Narirutin,3TMS,isomer #18CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5007.3Semi standard non polar33892256
Narirutin,3TMS,isomer #19CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4956.5Semi standard non polar33892256
Narirutin,3TMS,isomer #2CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5055.9Semi standard non polar33892256
Narirutin,3TMS,isomer #20CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4973.4Semi standard non polar33892256
Narirutin,3TMS,isomer #21CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4957.8Semi standard non polar33892256
Narirutin,3TMS,isomer #22CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5060.6Semi standard non polar33892256
Narirutin,3TMS,isomer #23CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5060.0Semi standard non polar33892256
Narirutin,3TMS,isomer #24CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5027.0Semi standard non polar33892256
Narirutin,3TMS,isomer #25CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O4974.7Semi standard non polar33892256
Narirutin,3TMS,isomer #26CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5051.0Semi standard non polar33892256
Narirutin,3TMS,isomer #27CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O5034.1Semi standard non polar33892256
Narirutin,3TMS,isomer #28CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O4963.9Semi standard non polar33892256
Narirutin,3TMS,isomer #29CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4923.4Semi standard non polar33892256
Narirutin,3TMS,isomer #3CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5071.2Semi standard non polar33892256
Narirutin,3TMS,isomer #30CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C5002.3Semi standard non polar33892256
Narirutin,3TMS,isomer #31CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5001.2Semi standard non polar33892256
Narirutin,3TMS,isomer #32CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4955.2Semi standard non polar33892256
Narirutin,3TMS,isomer #33CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5028.0Semi standard non polar33892256
Narirutin,3TMS,isomer #34CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4999.8Semi standard non polar33892256
Narirutin,3TMS,isomer #35CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5006.1Semi standard non polar33892256
Narirutin,3TMS,isomer #36CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4993.1Semi standard non polar33892256
Narirutin,3TMS,isomer #37CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O5052.3Semi standard non polar33892256
Narirutin,3TMS,isomer #38CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O4964.5Semi standard non polar33892256
Narirutin,3TMS,isomer #39CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4911.2Semi standard non polar33892256
Narirutin,3TMS,isomer #4CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5050.0Semi standard non polar33892256
Narirutin,3TMS,isomer #40CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C4984.4Semi standard non polar33892256
Narirutin,3TMS,isomer #41CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4983.0Semi standard non polar33892256
Narirutin,3TMS,isomer #42CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4931.7Semi standard non polar33892256
Narirutin,3TMS,isomer #43CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5000.5Semi standard non polar33892256
Narirutin,3TMS,isomer #44CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4954.7Semi standard non polar33892256
Narirutin,3TMS,isomer #45CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4961.1Semi standard non polar33892256
Narirutin,3TMS,isomer #46CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4950.1Semi standard non polar33892256
Narirutin,3TMS,isomer #47CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4940.1Semi standard non polar33892256
Narirutin,3TMS,isomer #48CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4888.2Semi standard non polar33892256
Narirutin,3TMS,isomer #49CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4964.0Semi standard non polar33892256
Narirutin,3TMS,isomer #5CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O5000.7Semi standard non polar33892256
Narirutin,3TMS,isomer #50CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4887.3Semi standard non polar33892256
Narirutin,3TMS,isomer #51CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4893.5Semi standard non polar33892256
Narirutin,3TMS,isomer #52CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4883.6Semi standard non polar33892256
Narirutin,3TMS,isomer #53CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4936.2Semi standard non polar33892256
Narirutin,3TMS,isomer #54CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4939.9Semi standard non polar33892256
Narirutin,3TMS,isomer #55CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4927.6Semi standard non polar33892256
Narirutin,3TMS,isomer #56CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4948.9Semi standard non polar33892256
Narirutin,3TMS,isomer #6CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C5084.8Semi standard non polar33892256
Narirutin,3TMS,isomer #7CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O5021.3Semi standard non polar33892256
Narirutin,3TMS,isomer #8CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O5046.1Semi standard non polar33892256
Narirutin,3TMS,isomer #9CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O5003.8Semi standard non polar33892256
Narirutin,4TMS,isomer #1CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O4956.9Semi standard non polar33892256
Narirutin,4TMS,isomer #10CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4885.2Semi standard non polar33892256
Narirutin,4TMS,isomer #11CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4833.7Semi standard non polar33892256
Narirutin,4TMS,isomer #12CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4935.2Semi standard non polar33892256
Narirutin,4TMS,isomer #13CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4875.3Semi standard non polar33892256
Narirutin,4TMS,isomer #14CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4889.8Semi standard non polar33892256
Narirutin,4TMS,isomer #15CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4875.0Semi standard non polar33892256
Narirutin,4TMS,isomer #16CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O4964.6Semi standard non polar33892256
Narirutin,4TMS,isomer #17CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O4868.2Semi standard non polar33892256
Narirutin,4TMS,isomer #18CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4816.0Semi standard non polar33892256
Narirutin,4TMS,isomer #19CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C4909.5Semi standard non polar33892256
Narirutin,4TMS,isomer #2CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O4977.7Semi standard non polar33892256
Narirutin,4TMS,isomer #20CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4878.0Semi standard non polar33892256
Narirutin,4TMS,isomer #21CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4830.3Semi standard non polar33892256
Narirutin,4TMS,isomer #22CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4923.2Semi standard non polar33892256
Narirutin,4TMS,isomer #23CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4836.5Semi standard non polar33892256
Narirutin,4TMS,isomer #24CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4848.0Semi standard non polar33892256
Narirutin,4TMS,isomer #25CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4841.2Semi standard non polar33892256
Narirutin,4TMS,isomer #26CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4845.6Semi standard non polar33892256
Narirutin,4TMS,isomer #27CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4792.4Semi standard non polar33892256
Narirutin,4TMS,isomer #28CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4886.2Semi standard non polar33892256
Narirutin,4TMS,isomer #29CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4777.9Semi standard non polar33892256
Narirutin,4TMS,isomer #3CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O4910.8Semi standard non polar33892256
Narirutin,4TMS,isomer #30CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4790.2Semi standard non polar33892256
Narirutin,4TMS,isomer #31CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4784.8Semi standard non polar33892256
Narirutin,4TMS,isomer #32CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4819.1Semi standard non polar33892256
Narirutin,4TMS,isomer #33CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4830.8Semi standard non polar33892256
Narirutin,4TMS,isomer #34CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4823.7Semi standard non polar33892256
Narirutin,4TMS,isomer #35CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4843.9Semi standard non polar33892256
Narirutin,4TMS,isomer #36CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O4981.1Semi standard non polar33892256
Narirutin,4TMS,isomer #37CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O4895.8Semi standard non polar33892256
Narirutin,4TMS,isomer #38CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4839.9Semi standard non polar33892256
Narirutin,4TMS,isomer #39CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C4926.4Semi standard non polar33892256
Narirutin,4TMS,isomer #4CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O4851.2Semi standard non polar33892256
Narirutin,4TMS,isomer #40CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4910.6Semi standard non polar33892256
Narirutin,4TMS,isomer #41CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4857.4Semi standard non polar33892256
Narirutin,4TMS,isomer #42CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4941.9Semi standard non polar33892256
Narirutin,4TMS,isomer #43CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4875.4Semi standard non polar33892256
Narirutin,4TMS,isomer #44CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4891.2Semi standard non polar33892256
Narirutin,4TMS,isomer #45CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4875.4Semi standard non polar33892256
Narirutin,4TMS,isomer #46CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4869.9Semi standard non polar33892256
Narirutin,4TMS,isomer #47CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4818.9Semi standard non polar33892256
Narirutin,4TMS,isomer #48CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4902.6Semi standard non polar33892256
Narirutin,4TMS,isomer #49CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4809.4Semi standard non polar33892256
Narirutin,4TMS,isomer #5CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C4960.3Semi standard non polar33892256
Narirutin,4TMS,isomer #50CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4824.2Semi standard non polar33892256
Narirutin,4TMS,isomer #51CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4812.5Semi standard non polar33892256
Narirutin,4TMS,isomer #52CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4852.4Semi standard non polar33892256
Narirutin,4TMS,isomer #53CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4862.3Semi standard non polar33892256
Narirutin,4TMS,isomer #54CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4855.4Semi standard non polar33892256
Narirutin,4TMS,isomer #55CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4889.9Semi standard non polar33892256
Narirutin,4TMS,isomer #56CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4916.4Semi standard non polar33892256
Narirutin,4TMS,isomer #57CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4877.5Semi standard non polar33892256
Narirutin,4TMS,isomer #58CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4945.4Semi standard non polar33892256
Narirutin,4TMS,isomer #59CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4836.5Semi standard non polar33892256
Narirutin,4TMS,isomer #6CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O4933.3Semi standard non polar33892256
Narirutin,4TMS,isomer #60CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4849.1Semi standard non polar33892256
Narirutin,4TMS,isomer #61CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4840.6Semi standard non polar33892256
Narirutin,4TMS,isomer #62CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4856.1Semi standard non polar33892256
Narirutin,4TMS,isomer #63CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4856.1Semi standard non polar33892256
Narirutin,4TMS,isomer #64CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4854.9Semi standard non polar33892256
Narirutin,4TMS,isomer #65CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4866.9Semi standard non polar33892256
Narirutin,4TMS,isomer #66CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4816.1Semi standard non polar33892256
Narirutin,4TMS,isomer #67CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4822.9Semi standard non polar33892256
Narirutin,4TMS,isomer #68CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4816.9Semi standard non polar33892256
Narirutin,4TMS,isomer #69CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4810.4Semi standard non polar33892256
Narirutin,4TMS,isomer #7CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O4849.7Semi standard non polar33892256
Narirutin,4TMS,isomer #70CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4851.2Semi standard non polar33892256
Narirutin,4TMS,isomer #8CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O4806.8Semi standard non polar33892256
Narirutin,4TMS,isomer #9CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C4902.4Semi standard non polar33892256
Narirutin,1TBDMS,isomer #1CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O5373.7Semi standard non polar33892256
Narirutin,1TBDMS,isomer #2CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O)C1O5420.9Semi standard non polar33892256
Narirutin,1TBDMS,isomer #3CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O5415.3Semi standard non polar33892256
Narirutin,1TBDMS,isomer #4CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O5412.0Semi standard non polar33892256
Narirutin,1TBDMS,isomer #5CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5400.8Semi standard non polar33892256
Narirutin,1TBDMS,isomer #6CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5390.8Semi standard non polar33892256
Narirutin,1TBDMS,isomer #7CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5388.9Semi standard non polar33892256
Narirutin,1TBDMS,isomer #8CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5413.6Semi standard non polar33892256
Narirutin,2TBDMS,isomer #1CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O5579.9Semi standard non polar33892256
Narirutin,2TBDMS,isomer #10CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5555.9Semi standard non polar33892256
Narirutin,2TBDMS,isomer #11CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5525.7Semi standard non polar33892256
Narirutin,2TBDMS,isomer #12CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5530.7Semi standard non polar33892256
Narirutin,2TBDMS,isomer #13CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5566.6Semi standard non polar33892256
Narirutin,2TBDMS,isomer #14CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O5554.4Semi standard non polar33892256
Narirutin,2TBDMS,isomer #15CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5559.0Semi standard non polar33892256
Narirutin,2TBDMS,isomer #16CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5506.6Semi standard non polar33892256
Narirutin,2TBDMS,isomer #17CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5493.0Semi standard non polar33892256
Narirutin,2TBDMS,isomer #18CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5537.9Semi standard non polar33892256
Narirutin,2TBDMS,isomer #19CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5548.9Semi standard non polar33892256
Narirutin,2TBDMS,isomer #2CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O5555.7Semi standard non polar33892256
Narirutin,2TBDMS,isomer #20CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5488.0Semi standard non polar33892256
Narirutin,2TBDMS,isomer #21CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5474.3Semi standard non polar33892256
Narirutin,2TBDMS,isomer #22CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5526.3Semi standard non polar33892256
Narirutin,2TBDMS,isomer #23CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5486.5Semi standard non polar33892256
Narirutin,2TBDMS,isomer #24CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5478.0Semi standard non polar33892256
Narirutin,2TBDMS,isomer #25CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5518.8Semi standard non polar33892256
Narirutin,2TBDMS,isomer #26CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5507.5Semi standard non polar33892256
Narirutin,2TBDMS,isomer #27CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5508.8Semi standard non polar33892256
Narirutin,2TBDMS,isomer #28CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5522.1Semi standard non polar33892256
Narirutin,2TBDMS,isomer #3CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O5537.9Semi standard non polar33892256
Narirutin,2TBDMS,isomer #4CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5540.2Semi standard non polar33892256
Narirutin,2TBDMS,isomer #5CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5514.2Semi standard non polar33892256
Narirutin,2TBDMS,isomer #6CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5506.0Semi standard non polar33892256
Narirutin,2TBDMS,isomer #7CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5547.1Semi standard non polar33892256
Narirutin,2TBDMS,isomer #8CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O5575.6Semi standard non polar33892256
Narirutin,2TBDMS,isomer #9CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O5570.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (Non-derivatized) - 70eV, Positivesplash10-08g0-6491080000-bfc7de611c3013f304b82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (1 TMS) - 70eV, Positivesplash10-052r-6573019000-4ba17bdd65d032ee94612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS ("Narirutin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Narirutin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0190020000-72e87039bd196ece89f52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0390000000-5334b9b29d5ffc2524c62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-004i-0040090000-0fbae62ef6d382014ee12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-0uxr-0900000000-bc72835c13c53afbc76e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-0uxr-0900000000-4eae0b084f561b38e8122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-0uxr-0900000000-04cac72da4eecb94d5b22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0390000000-f170ea1a494bb4b8f19f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0390000000-1cf0b9714da8b9af8abd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0292310000-108c4ab78749230275492021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0190020000-1d9bec3316e4f73209882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-004i-0030090000-3be8ed23845b4a2deac32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-004i-0030090000-5f3f2e9ccf23e42d69e92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Negative-QTOFsplash10-00di-0190020000-936ce764ebc32f2b12a12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Narirutin 6V, Positive-QTOFsplash10-00di-0292310000-62a72694f8207091b2fc2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 10V, Positive-QTOFsplash10-0229-0290260000-98c3442451abc4367b352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 20V, Positive-QTOFsplash10-05fr-0490100000-8fdbeb4bd4a89e54c5942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 40V, Positive-QTOFsplash10-00di-0960000000-9f8dbd08c6aaa4692c392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 10V, Negative-QTOFsplash10-0200-4390380000-2cef0927ada9091c03a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 20V, Negative-QTOFsplash10-00di-3590020000-8fe4efb7aac2b262964a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 40V, Negative-QTOFsplash10-00di-3590000000-ecd5801ef9665c7489e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 10V, Negative-QTOFsplash10-004i-0030090000-126fb6fa79bb7a288c762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 20V, Negative-QTOFsplash10-00fr-0190070000-c4c64ba704b3186390e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 40V, Negative-QTOFsplash10-0fk9-0970020000-3928c9310ebd1a87e6312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 10V, Positive-QTOFsplash10-00e9-0080950000-28cd744c41ec3389c0d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Narirutin 20V, Positive-QTOFsplash10-00di-0190200000-78e12ac965ab32f2aef42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB011868
KNApSAcK IDC00000984
Chemspider ID77296
KEGG Compound IDC09793
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNarirutin
METLIN IDNot Available
PubChem Compound85704
PDB IDNot Available
ChEBI ID28705
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Funaguchi N, Ohno Y, La BL, Asai T, Yuhgetsu H, Sawada M, Takemura G, Minatoguchi S, Fujiwara T, Fujiwara H: Narirutin inhibits airway inflammation in an allergic mouse model. Clin Exp Pharmacol Physiol. 2007 Aug;34(8):766-70. [PubMed:17600554 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .