Hmdb loader

Showing metabocard for Cinncassiol D1 glucoside (HMDB0034677)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:34:32 UTC
Update Date2022-03-07 02:54:12 UTC
HMDB IDHMDB0034677
Secondary Accession Numbers
  • HMDB34677
Metabolite Identification
Common NameCinncassiol D1 glucoside
DescriptionCinncassiol D1 glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Cinncassiol D1 glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862602
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034677 (Cinncassiol D1 glucoside)


  Mrv0541 05061308002D          

 36 41  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
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 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034677 (Cinncassiol D1 glucoside)

HMDB0034677
     RDKit          3D
Cinncassiol D1 glucoside
 78 83  0  0  0  0  0  0  0  0999 V2000
    1.1920    0.6796   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    0.2198   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.5854   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.2886   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.3326    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.3862    1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.1722    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    0.8035    2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.2504    3.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -0.4302    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    0.6671    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861   -0.9691   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.7451   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -0.2445   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    1.0899   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.6835   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.1721    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -1.3595    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.1764    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.2262    2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    1.0658    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0442   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    2.2381   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2015   -0.2640    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.9500    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    1.5550    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5110   -0.1852   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2587   -1.4341   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6819   -1.1232    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.0213    3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    1.7039    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -0.7104    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -1.2313    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051    1.4749    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -2.0554   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   -0.2987   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -0.6749   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    1.6916   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.6030   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.5536    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -2.2070    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -2.2934    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.4033    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.0970    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.7266    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    1.2708    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2153    2.6356   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.7753   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.6531    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.1167    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    0.6856    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.6695    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3843    1.0909   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.0751   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8764   -3.1276   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5674   -0.7623   -3.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.6700   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
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 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
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 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
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 25 26  1  0
 26 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14  5  1  0
 35 16  1  0
 33 18  1  0
 27 19  1  0
 35 22  1  0
 30 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
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 10 48  1  0
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 12 50  1  0
 13 51  1  0
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 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 34 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END
Download

3D SDF for HMDB0034677 (Cinncassiol D1 glucoside)


  Mrv0541 05061308002D          

 36 41  0  0  0  0            999 V2000
    0.6092    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    1.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    2.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8 25  1  0  0  0  0
  7 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034677

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3

> <INCHI_KEY>
WJAZMOBIGFGGIP-UHFFFAOYSA-N

> <FORMULA>
C26H42O10

> <MOLECULAR_WEIGHT>
514.6057

> <EXACT_MASS>
514.277797564

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.264054631907555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.2537472906666691

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.246413278165747

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.459318079311451

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9329612456539857

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
124.13399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034677 (Cinncassiol D1 glucoside)

HMDB0034677
     RDKit          3D
Cinncassiol D1 glucoside
 78 83  0  0  0  0  0  0  0  0999 V2000
    1.1920    0.6796   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    0.2198   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.5854   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.2886   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -0.3326    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.3862    1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.1722    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    0.8035    2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666    0.2504    3.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773   -0.4302    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    0.6671    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861   -0.9691   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.7451   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -0.2445   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    1.0899   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.6835   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.1721    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -1.3595    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.1764    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.2262    2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    1.0658    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.0442   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    2.2381   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    0.9209   -1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541   -0.4004   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -0.6089    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -0.2640    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.9500    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    1.5550    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892    0.3209    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099    0.7462   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1003   -0.2882    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.2128   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -2.3510   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.1824   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -0.1640   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.1852   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.3260   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    1.3079   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.1081   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -1.4341   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -0.9714    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -1.3911    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -1.1232    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.0213    3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    1.7039    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -0.7104    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -1.2313    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051    1.4749    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -2.0554   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   -0.2987   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -0.6749   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    1.6916   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.6030   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.5536    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -2.2070    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -2.2934    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.4033    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.0970    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.7266    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    1.2708    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    1.9707    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.6356   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.7753   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -1.6531    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.1167    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    0.6856    2.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.6695    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460    2.0775    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    2.2182    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.0909   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.0751   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.6403   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944   -0.7197   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -3.1276   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    0.8559   -3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.7623   -3.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.6700   -3.1246 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14  5  1  0
 35 16  1  0
 33 18  1  0
 27 19  1  0
 35 22  1  0
 30 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 34 75  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
M  END
Download

PDB for HMDB0034677 (Cinncassiol D1 glucoside)

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       1.137   0.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.471   0.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.935   0.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.841  -0.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.935  -1.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.471  -1.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.137  -2.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.450   2.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.661   0.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.197   0.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.197  -1.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.661  -1.966   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.566  -0.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.106  -0.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.876   0.614   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.106   1.947   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.631   2.036   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.089   1.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.876  -2.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.130  -3.792   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.675   2.944   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.121   2.051   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.069   1.568   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.072  -0.563   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.826  -0.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.417   3.281   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.877   3.281   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.107   4.615   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.877   5.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.417   5.948   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.187   4.615   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.186   1.947   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.727   4.615   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.187   7.282   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.107   7.282   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.877   8.616   0.000  0.00  0.00           O+0
CONECT    1    2   10   22                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4   17   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6   11   20   25                                             
CONECT    8    9   21   22   25                                             
CONECT    9    8   10   13   18                                             
CONECT   10    1    9   11   24                                             
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   27                                                       
CONECT   17    3                                                            
CONECT   18    9                                                            
CONECT   19   14                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    1    8                                                       
CONECT   23    3                                                            
CONECT   24   10                                                            
CONECT   25    8    7                                                       
CONECT   26   27   31   32                                                  
CONECT   27   26   28   16                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   26   33                                                  
CONECT   32   26                                                            
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   29   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END
Download

3D PDB for HMDB0034677 (Cinncassiol D1 glucoside)

COMPND    HMDB0034677
HETATM    1  C1  UNL     1       1.192   0.680  -2.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.872   0.220  -0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.083  -0.585  -0.209  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.171   0.289  -0.235  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.339  -0.333   0.194  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.845   0.386   1.257  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.976  -0.172   1.816  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.517   0.803   2.846  1.00  0.00           C  
HETATM    9  O3  UNL     1       7.667   0.250   3.422  1.00  0.00           O  
HETATM   10  C7  UNL     1       7.077  -0.430   0.824  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.884   0.667   0.601  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.586  -0.969  -0.487  1.00  0.00           C  
HETATM   13  O5  UNL     1       7.564  -0.745  -1.456  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.339  -0.245  -0.938  1.00  0.00           C  
HETATM   15  O6  UNL     1       5.648   1.090  -1.153  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.304  -0.683  -0.666  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.656  -1.172   0.710  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.172  -1.360   0.731  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.716  -0.176   1.512  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.202  -0.226   2.956  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.174   1.066   0.895  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.151   1.044  -0.611  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.649   2.238  -1.056  1.00  0.00           O  
HETATM   24  O8  UNL     1      -3.507   0.921  -1.006  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.854  -0.400  -0.864  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.832  -0.609   0.240  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.202  -0.264   1.562  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.878   0.950   2.100  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.636   1.555   0.935  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.989   0.321   0.132  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.310   0.746  -1.272  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.100  -0.288   0.727  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.597  -1.213  -0.698  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.545  -2.351  -1.445  1.00  0.00           O  
HETATM   35  C25 UNL     1      -1.570  -0.182  -1.204  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.687  -0.164  -2.692  1.00  0.00           C  
HETATM   37  H1  UNL     1       1.511  -0.185  -2.698  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.116   1.326  -2.003  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.439   1.308  -2.568  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.793   1.108  -0.050  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.259  -1.434  -0.904  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.916  -0.971   0.814  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.144  -1.391   0.463  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.682  -1.123   2.319  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.772   1.021   3.619  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.843   1.704   2.299  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.740  -0.710   3.269  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.729  -1.231   1.281  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.405   1.475   0.346  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.432  -2.055  -0.395  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.222  -0.299  -2.253  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.983  -0.675  -1.875  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.996   1.692  -0.735  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.026  -1.603  -1.261  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.289  -0.554   1.528  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.243  -2.207   0.899  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.478  -2.293   1.201  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.028  -0.403   3.673  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.506  -1.097   3.086  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.723   0.727   3.248  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.176   1.271   1.342  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.791   1.971   1.175  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.215   2.636  -1.775  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.342  -0.775  -1.811  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.198  -1.653   0.188  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.456  -1.117   2.258  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.668   0.686   2.863  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.218   1.669   2.601  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.546   2.077   1.247  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.033   2.218   0.316  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.384   1.091  -1.261  1.00  0.00           H  
HETATM   72  H36 UNL     1      -6.272  -0.075  -2.000  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.725   1.640  -1.567  1.00  0.00           H  
HETATM   74  H38 UNL     1      -7.594  -0.720  -0.040  1.00  0.00           H  
HETATM   75  H39 UNL     1      -2.876  -3.128  -0.933  1.00  0.00           H  
HETATM   76  H40 UNL     1      -1.852   0.856  -3.117  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.567  -0.762  -3.072  1.00  0.00           H  
HETATM   78  H42 UNL     1      -0.800  -0.670  -3.125  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   16   40
CONECT    3    4   41   42
CONECT    4    5
CONECT    5    6   14   43
CONECT    6    7
CONECT    7    8   10   44
CONECT    8    9   45   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49
CONECT   12   13   14   50
CONECT   13   51
CONECT   14   15   52
CONECT   15   53
CONECT   16   17   35   54
CONECT   17   18   55   56
CONECT   18   19   33   57
CONECT   19   20   21   27
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   24   35
CONECT   23   63
CONECT   24   25
CONECT   25   26   33   64
CONECT   26   27   30   65
CONECT   27   28   66
CONECT   28   29   67   68
CONECT   29   30   69   70
CONECT   30   31   32
CONECT   31   71   72   73
CONECT   32   74
CONECT   33   34   35
CONECT   34   75
CONECT   35   36
CONECT   36   76   77   78
END
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SMILES for HMDB0034677 (Cinncassiol D1 glucoside)

CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C
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INCHI for HMDB0034677 (Cinncassiol D1 glucoside)

InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC26H42O10
Average Molecular Weight514.6057
Monoisotopic Molecular Weight514.277797564
IUPAC Name3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol
Traditional Name3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0²,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-3,9,14-triol
CAS Registry NumberNot Available
SMILES
CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C
InChI Identifier
InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3
InChI KeyWJAZMOBIGFGGIP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.69 g/LALOGPS
logP-0.8ALOGPS
logP-1.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity124.13 m³·mol⁻¹ChemAxon
Polarizability54.26 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+214.57331661259
DarkChem[M-H]-207.4531661259
DeepCCS[M-2H]-246.6330932474
DeepCCS[M+Na]+222.05530932474
AllCCS[M+H]+219.532859911
AllCCS[M+H-H2O]+218.132859911
AllCCS[M+NH4]+220.832859911
AllCCS[M+Na]+221.132859911
AllCCS[M-H]-215.032859911
AllCCS[M+Na-2H]-216.532859911
AllCCS[M+HCOO]-218.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cinncassiol D1 glucosideCC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C3553.8Standard polar33892256
Cinncassiol D1 glucosideCC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C3405.3Standard non polar33892256
Cinncassiol D1 glucosideCC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C4099.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cinncassiol D1 glucoside,1TMS,isomer #1CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3941.0Semi standard non polar33892256
Cinncassiol D1 glucoside,1TMS,isomer #2CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3929.5Semi standard non polar33892256
Cinncassiol D1 glucoside,1TMS,isomer #3CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3909.6Semi standard non polar33892256
Cinncassiol D1 glucoside,1TMS,isomer #4CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3902.7Semi standard non polar33892256
Cinncassiol D1 glucoside,1TMS,isomer #5CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3965.4Semi standard non polar33892256
Cinncassiol D1 glucoside,1TMS,isomer #6CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3964.2Semi standard non polar33892256
Cinncassiol D1 glucoside,1TMS,isomer #7CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3963.8Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #1CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3839.0Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #10CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3844.7Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #11CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3835.4Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #12CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3831.6Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #13CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3802.8Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #14CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3811.3Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #15CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3812.3Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #16CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3808.5Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #17CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3818.2Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #18CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3812.4Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #19CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3879.3Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #2CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3812.1Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #20CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3904.6Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #21CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3877.1Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #3CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3823.5Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #4CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3855.4Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #5CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3857.3Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #6CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3857.4Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #7CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3815.8Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #8CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3805.7Semi standard non polar33892256
Cinncassiol D1 glucoside,2TMS,isomer #9CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3833.5Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #1CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3752.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #10CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3729.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #11CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3739.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #12CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3732.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #13CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3760.1Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #14CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3764.4Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #15CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3783.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #16CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3762.2Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #17CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3703.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #18CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3724.2Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #19CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3712.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #2CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3740.4Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #20CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3697.2Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #21CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3717.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #22CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3708.5Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #23CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3732.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #24CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3737.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #25CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3758.8Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #26CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3726.0Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #27CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3746.0Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #28CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3734.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #29CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3718.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #3CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3744.4Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #30CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3718.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #31CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3744.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #32CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3711.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #33CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3720.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #34CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3738.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #35CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3804.0Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #4CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3754.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #5CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3748.4Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #6CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3757.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #7CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3716.8Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #8CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3731.5Semi standard non polar33892256
Cinncassiol D1 glucoside,3TMS,isomer #9CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3723.6Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #1CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C3747.1Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #10CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3700.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #11CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3671.9Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #12CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3688.6Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #13CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3678.6Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #14CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3640.0Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #15CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3636.7Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #16CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3667.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #17CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3662.6Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #18CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3662.9Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #19CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3682.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #2CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3664.0Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #20CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3713.8Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #21CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3655.5Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #22CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3684.3Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #23CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3673.5Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #24CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3619.9Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #25CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3622.3Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #26CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3652.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #27CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3614.7Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #28CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3618.7Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #29CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3648.0Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #3CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3684.1Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #30CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3680.4Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #31CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3639.8Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #32CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3641.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #33CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3676.4Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #34CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3657.5Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #35CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3660.3Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #4CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3673.6Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #5CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3661.6Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #6CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3678.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #7CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3668.2Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #8CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3677.7Semi standard non polar33892256
Cinncassiol D1 glucoside,4TMS,isomer #9CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3683.2Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #1CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C3656.5Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #10CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3628.3Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #11CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3590.7Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #12CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3595.6Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #13CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3626.6Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #14CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3583.4Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #15CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3607.6Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #16CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3563.6Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #17CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3576.9Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #18CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3609.4Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #19CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3560.6Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #2CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3676.3Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #20CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3558.2Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #21CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3573.6Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #3CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3673.4Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #4CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3583.1Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #5CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3589.4Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #6CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3622.3Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #7CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O)C14C3582.4Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #8CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C)C14C3592.0Semi standard non polar33892256
Cinncassiol D1 glucoside,5TMS,isomer #9CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C)C2(O[Si](C)(C)C)C14C3608.5Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #1CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4139.5Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #2CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4164.6Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #3CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4136.4Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #4CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4139.7Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #5CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4197.9Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #6CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4190.3Semi standard non polar33892256
Cinncassiol D1 glucoside,1TBDMS,isomer #7CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4184.1Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #1CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4263.3Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #10CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4287.5Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #11CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4288.4Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #12CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4287.1Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #13CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4262.8Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #14CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4269.2Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #15CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4271.9Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #16CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4255.8Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #17CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4258.9Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #18CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4261.9Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #19CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4306.0Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #2CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4251.3Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #20CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4329.9Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #21CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4302.7Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #3CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4251.7Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #4CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4273.7Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #5CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4270.8Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #6CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4276.9Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #7CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4265.5Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #8CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4259.0Semi standard non polar33892256
Cinncassiol D1 glucoside,2TBDMS,isomer #9CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4282.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #1CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4399.2Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #10CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4375.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #11CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4369.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #12CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4362.3Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #13CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4420.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #14CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4418.8Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #15CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4432.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #16CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4393.8Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #17CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4368.2Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #18CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4376.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #19CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4361.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #2CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4395.5Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #20CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4357.5Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #21CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4366.3Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #22CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4351.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #23CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4405.1Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #24CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4395.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #25CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4424.1Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #26CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4386.2Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #27CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4393.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #28CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4381.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #29CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4392.8Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #3CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4393.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #30CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4375.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #31CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4416.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #32CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4372.7Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #33CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4359.9Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #34CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4389.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #35CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C14C4458.0Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #4CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4388.8Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #5CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4384.4Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #6CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O)C14C4409.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #7CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O[Si](C)(C)C(C)(C)C)OC(C5C3CCC5(C)O)C2(O)C14C4387.4Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #8CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O[Si](C)(C)C(C)(C)C)C2(O)C14C4396.6Semi standard non polar33892256
Cinncassiol D1 glucoside,3TBDMS,isomer #9CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CC2C3(C)CC4(O)OC(C5C3CCC5(C)O)C2(O[Si](C)(C)C(C)(C)C)C14C4382.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D1 glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-7200900000-6c83e33370223ba148832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinncassiol D1 glucoside GC-MS (2 TMS) - 70eV, Positivesplash10-0006-6112029000-94c659a0f60663d8dfa62017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 10V, Positive-QTOFsplash10-014s-0119840000-5f84d05fd73884f2b34f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 20V, Positive-QTOFsplash10-000i-0119200000-138cff722423695f19ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 40V, Positive-QTOFsplash10-00kr-6209000000-6fa739e8e0c9fb4762432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 10V, Negative-QTOFsplash10-03di-2305490000-7ad89dcee089bd36a0a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 20V, Negative-QTOFsplash10-03dj-5906410000-c73bff32a887305520fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 40V, Negative-QTOFsplash10-0596-9104000000-964f28a39840448d86e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 10V, Negative-QTOFsplash10-03di-0000090000-dfdab3296c1c9aef001c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 20V, Negative-QTOFsplash10-03di-5005490000-aac0d635127227cf0d382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 40V, Negative-QTOFsplash10-0a4l-9001100000-fe6ed2ad894c70760acf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 10V, Positive-QTOFsplash10-014i-0000490000-ddec6b91829260d2f2c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 20V, Positive-QTOFsplash10-014i-6004590000-5b5bf75f9b4875e84b442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinncassiol D1 glucoside 40V, Positive-QTOFsplash10-00lr-9001020000-b4973eea2dfad15383982021-09-22Wishart 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
  • Membrane
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 IDFDB013205
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751606
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.