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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:26 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029908

Secondary Accession Numbers

HMDB29908

Metabolite Identification

Common Name

Camellianin A

Description

Camellianin A belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Camellianin A.

Structure

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

  Mrv0541 02241218172D          

 44 48  0  0  0  0            999 V2000
    0.3582   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

HMDB0029908
     RDKit          3D
Camellianin A
 76 80  0  0  0  0  0  0  0  0999 V2000
   -4.4970   -3.2177    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.7587    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.3056    3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7166    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -1.1988    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.0410    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.4099    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.2819   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.1030   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7163   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.0659    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.8867    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -4.2505    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -2.2826    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -0.9157    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.3874   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    0.8938   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    1.3842   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    2.7018   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    3.0942   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6637    2.1974   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946    2.6251   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    0.8522   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    0.4970   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    1.7135   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    1.1962   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.9224   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.1577   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.1184   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.4580   -2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -0.4587   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.2012   -2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.3637   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.5016   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.1511   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.0372   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.1864   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    0.4419   -2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    1.3710   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7090    2.4209   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    1.7766    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    2.5736    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.4524    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.6667    2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -4.3255    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -2.6648    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.0706    4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.9340    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -2.0173    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.7931    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -1.3380   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.5641    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -4.5652    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -2.9006    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147    3.4278   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8924    4.1381   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094    2.6456   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    0.1360    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625   -0.5405    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    2.7729   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.2281   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.3821   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.5188   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.1501   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.3858   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.2528   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.7748   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    1.5362   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    0.2057   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.1040   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968    1.0015    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    2.8931   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    2.2433   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    3.2545    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804   -0.1682    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    0.3571    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  6  1  0
 43 35  1  0
 28 10  1  0
 28 15  2  0
 24 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END

  Mrv0541 02241218172D          

 44 48  0  0  0  0            999 V2000
    0.3582   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029908

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3

> <INCHI_KEY>
RHJULGLSOARXMO-UHFFFAOYSA-N

> <FORMULA>
C29H32O15

> <MOLECULAR_WEIGHT>
620.5554

> <EXACT_MASS>
620.174120354

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
60.60295603708619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4,5-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.4941792283333328

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.726874447855023

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525911518480515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608900981

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
145.0794

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,5-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029908
     RDKit          3D
Camellianin A
 76 80  0  0  0  0  0  0  0  0999 V2000
   -4.4970   -3.2177    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.7587    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.3056    3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7166    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -1.1988    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.0410    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.4099    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.2819   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.1030   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7163   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.0659    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.8867    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -4.2505    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -2.2826    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -0.9157    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.3874   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    0.8938   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    1.3842   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    2.7018   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    3.0942   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6637    2.1974   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946    2.6251   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    0.8522   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    0.4970   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    1.7135   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    1.1962   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.9224   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.1577   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.1184   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.4580   -2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -0.4587   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.2012   -2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.3637   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.5016   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.1511   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.0372   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.1864   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    0.4419   -2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    1.3710   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7090    2.4209   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    1.7766    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    2.5736    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.4524    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.6667    2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -4.3255    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -2.6648    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.0706    4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.9340    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -2.0173    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.7931    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -1.3380   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.5641    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -4.5652    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -2.9006    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147    3.4278   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8924    4.1381   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094    2.6456   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    0.1360    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625   -0.5405    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    2.7729   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.2281   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.3821   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.5188   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.1501   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.3858   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.2528   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.7748   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    1.5362   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    0.2057   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.1040   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968    1.0015    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    2.8931   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    2.2433   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    3.2545    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804   -0.1682    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    0.3571    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  6  1  0
 43 35  1  0
 28 10  1  0
 28 15  2  0
 24 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.669  -5.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.669  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.666  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -5.775   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.001  -5.775   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.336  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.336  -3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.001  -1.155   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.333  -5.775   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.666  -1.155   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.668  -5.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.668  -7.315   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002  -8.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.337  -7.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.337  -5.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.002  -5.005   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.669  -8.085   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.001   1.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.333   1.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.667   1.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.667  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.333  -1.155   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.002  -2.695   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.002   1.925   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.333   3.465   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.666   1.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.335  -3.465   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.335  -5.005   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.002   3.465   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.335   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.335   5.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.002   6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.667   5.775   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.667   4.235   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.333   6.545   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.669   3.465   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.669   6.545   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.002   8.085   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10                                                            
CONECT   12    5                                                            
CONECT   13    3   21                                                       
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   14   18                                                       
CONECT   20   17                                                            
CONECT   21   13   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   21   25                                                       
CONECT   27   25   28                                                       
CONECT   28   27   32                                                       
CONECT   29   24   35                                                       
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   40                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   35   39                                                       
CONECT   41   39                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0029908
HETATM    1  C1  UNL     1      -4.497  -3.218   3.292  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.088  -2.759   3.070  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.120  -3.306   3.644  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.858  -1.717   2.217  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.570  -1.199   1.931  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.654  -0.041   0.948  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.374   0.410   0.716  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.311  -0.282  -0.279  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.643   0.103  -0.279  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.739  -0.716  -0.109  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.619  -2.066   0.100  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.741  -2.887   0.269  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.568  -4.251   0.479  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.963  -2.283   0.218  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.149  -0.916   0.008  1.00  0.00           C  
HETATM   16  O6  UNL     1       6.340  -0.387  -0.033  1.00  0.00           O  
HETATM   17  C11 UNL     1       6.579   0.894  -0.227  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.963   1.384  -0.255  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.296   2.702  -0.451  1.00  0.00           C  
HETATM   20  C14 UNL     1       9.640   3.094  -0.468  1.00  0.00           C  
HETATM   21  C15 UNL     1      10.664   2.197  -0.295  1.00  0.00           C  
HETATM   22  O7  UNL     1      11.995   2.625  -0.318  1.00  0.00           O  
HETATM   23  C16 UNL     1      10.335   0.852  -0.095  1.00  0.00           C  
HETATM   24  C17 UNL     1       9.005   0.497  -0.083  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.491   1.714  -0.395  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.193   1.196  -0.359  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.190   1.922  -0.510  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.010  -0.158  -0.152  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.397   0.118  -1.584  1.00  0.00           C  
HETATM   30  O9  UNL     1       0.303  -0.458  -2.669  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.759  -0.459  -1.538  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.534   0.201  -2.510  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.478  -0.364  -0.229  1.00  0.00           C  
HETATM   34  O11 UNL     1      -3.572   0.502  -0.334  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.799  -0.151  -0.232  1.00  0.00           C  
HETATM   36  O12 UNL     1      -5.423   0.037  -1.466  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.783   0.186  -1.399  1.00  0.00           C  
HETATM   38  C26 UNL     1      -7.258   0.442  -2.836  1.00  0.00           C  
HETATM   39  C27 UNL     1      -7.247   1.371  -0.594  1.00  0.00           C  
HETATM   40  O13 UNL     1      -7.709   2.421  -1.349  1.00  0.00           O  
HETATM   41  C28 UNL     1      -6.146   1.777   0.375  1.00  0.00           C  
HETATM   42  O14 UNL     1      -6.598   2.574   1.399  1.00  0.00           O  
HETATM   43  C29 UNL     1      -5.571   0.452   0.899  1.00  0.00           C  
HETATM   44  O15 UNL     1      -4.828   0.667   2.033  1.00  0.00           O  
HETATM   45  H1  UNL     1      -4.501  -4.326   3.090  1.00  0.00           H  
HETATM   46  H2  UNL     1      -5.187  -2.665   2.645  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.817  -3.071   4.328  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.038  -0.934   2.845  1.00  0.00           H  
HETATM   49  H5  UNL     1      -1.020  -2.017   1.421  1.00  0.00           H  
HETATM   50  H6  UNL     1      -2.144   0.793   1.536  1.00  0.00           H  
HETATM   51  H7  UNL     1       0.093  -1.338  -0.143  1.00  0.00           H  
HETATM   52  H8  UNL     1       1.663  -2.564   0.144  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.478  -4.565   1.457  1.00  0.00           H  
HETATM   54  H10 UNL     1       5.845  -2.901   0.346  1.00  0.00           H  
HETATM   55  H11 UNL     1       7.515   3.428  -0.590  1.00  0.00           H  
HETATM   56  H12 UNL     1       9.892   4.138  -0.623  1.00  0.00           H  
HETATM   57  H13 UNL     1      12.509   2.646  -1.198  1.00  0.00           H  
HETATM   58  H14 UNL     1      11.138   0.136   0.044  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.762  -0.540   0.071  1.00  0.00           H  
HETATM   60  H16 UNL     1       5.612   2.773  -0.559  1.00  0.00           H  
HETATM   61  H17 UNL     1      -0.362   1.228  -1.653  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.229  -0.382  -3.483  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.686  -1.519  -1.919  1.00  0.00           H  
HETATM   64  H20 UNL     1      -2.680   1.150  -2.262  1.00  0.00           H  
HETATM   65  H21 UNL     1      -2.935  -1.386  -0.066  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.607  -1.253  -0.082  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.248  -0.775  -1.061  1.00  0.00           H  
HETATM   68  H24 UNL     1      -7.031   1.536  -3.007  1.00  0.00           H  
HETATM   69  H25 UNL     1      -8.314   0.206  -2.972  1.00  0.00           H  
HETATM   70  H26 UNL     1      -6.596  -0.104  -3.550  1.00  0.00           H  
HETATM   71  H27 UNL     1      -8.097   1.001   0.052  1.00  0.00           H  
HETATM   72  H28 UNL     1      -8.469   2.893  -0.879  1.00  0.00           H  
HETATM   73  H29 UNL     1      -5.323   2.243  -0.213  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.873   3.255   1.575  1.00  0.00           H  
HETATM   75  H31 UNL     1      -6.480  -0.168   1.126  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.346   0.357   2.842  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   48   49
CONECT    6    7   33   50
CONECT    7    8
CONECT    8    9   29   51
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   52
CONECT   12   13   14   14
CONECT   13   53
CONECT   14   15   54
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   25   25
CONECT   18   19   19   24
CONECT   19   20   55
CONECT   20   21   21   56
CONECT   21   22   23
CONECT   22   57
CONECT   23   24   24   58
CONECT   24   59
CONECT   25   26   60
CONECT   26   27   27   28
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   35
CONECT   35   36   43   66
CONECT   36   37
CONECT   37   38   39   67
CONECT   38   68   69   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   75
CONECT   44   76
END

HMDB0029908
     RDKit          3D
Camellianin A
 76 80  0  0  0  0  0  0  0  0999 V2000
   -4.4970   -3.2177    3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -2.7587    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.3056    3.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.7166    2.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -1.1988    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.0410    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.4099    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.2819   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    0.1030   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7163   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.0659    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.8867    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -4.2505    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633   -2.2826    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -0.9157    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.3874   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    0.8938   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    1.3842   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    2.7018   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    3.0942   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6637    2.1974   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946    2.6251   -0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    0.8522   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    0.4970   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    1.7135   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    1.1962   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.9224   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101   -0.1577   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.1184   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.4580   -2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -0.4587   -1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.2012   -2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.3637   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.5016   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991   -0.1511   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.0372   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.1864   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575    0.4419   -2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    1.3710   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7090    2.4209   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    1.7766    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    2.5736    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5713    0.4524    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276    0.6667    2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -4.3255    3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -2.6648    2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -3.0706    4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384   -0.9340    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -2.0173    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.7931    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -1.3380   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.5641    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -4.5652    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449   -2.9006    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147    3.4278   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8924    4.1381   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094    2.6456   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    0.1360    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7625   -0.5405    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    2.7729   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.2281   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.3821   -3.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.5188   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.1501   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -1.3858   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.2528   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -0.7748   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    1.5362   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    0.2057   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.1040   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968    1.0015    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    2.8931   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    2.2433   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729    3.2545    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804   -0.1682    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    0.3571    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 33  6  1  0
 43 35  1  0
 28 10  1  0
 28 15  2  0
 24 18  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  8 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 19 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4,5-Dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetic acid	HMDB

Chemical Formula

C₂₉H₃₂O₁₅

Average Molecular Weight

620.5554

Monoisotopic Molecular Weight

620.174120354

IUPAC Name

(4,5-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

Traditional Name

(4,5-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

CAS Registry Number

109232-77-1

SMILES

CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3

InChI Key

RHJULGLSOARXMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-5-o-glycoside
Flavonoid o-glycoside
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Vinylogous ester
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029908)
Cytoplasm (HMDB: HMDB0029908)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029908)

Source

Endogenous

Endogenous (HMDB: HMDB0029908)

Plant

Plant (HMDB: HMDB0029908)

Exogenous

Food

Food (HMDB: HMDB0029908)

Tea

Exogenous (HMDB: HMDB0029908)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 197 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.17 g/L	ALOGPS
logP	0.6	ALOGPS
logP	-0.49	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.08 m³·mol⁻¹	ChemAxon
Polarizability	60.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.626	31661259
DarkChem	[M-H]-	231.518	31661259
DeepCCS	[M+H]+	232.336	30932474
DeepCCS	[M-H]-	230.417	30932474
DeepCCS	[M-2H]-	263.659	30932474
DeepCCS	[M+Na]+	238.076	30932474
AllCCS	[M+H]+	235.8	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	236.7	32859911
AllCCS	[M+Na]+	237.0	32859911
AllCCS	[M-H]-	230.0	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	235.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camellianin A	CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	6328.6	Standard polar	33892256
Camellianin A	CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	4822.8	Standard non polar	33892256
Camellianin A	CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	5774.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camellianin A,1TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5374.6	Semi standard non polar	33892256
Camellianin A,1TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5374.5	Semi standard non polar	33892256
Camellianin A,1TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5389.9	Semi standard non polar	33892256
Camellianin A,1TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5383.5	Semi standard non polar	33892256
Camellianin A,1TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5367.1	Semi standard non polar	33892256
Camellianin A,1TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5361.3	Semi standard non polar	33892256
Camellianin A,1TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5380.3	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5322.6	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5260.2	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5278.0	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5329.8	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5324.5	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5286.2	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5296.7	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5291.4	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5253.2	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5265.1	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5283.4	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5320.1	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5267.7	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5288.5	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5277.2	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5302.0	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5256.5	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5269.3	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5314.9	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5284.2	Semi standard non polar	33892256
Camellianin A,2TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5301.3	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5212.2	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5168.1	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5120.0	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5131.1	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5155.2	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5155.3	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5136.5	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5201.2	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5204.9	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5153.7	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5177.8	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5175.3	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5165.2	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5117.5	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #22	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5138.5	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #23	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5167.8	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #24	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5164.1	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #25	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5150.5	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #26	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5197.8	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #27	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5153.4	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #28	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5177.9	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #29	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5176.9	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5199.8	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #30	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5179.7	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #31	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5161.0	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #32	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5138.0	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #33	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5143.7	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #34	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5121.5	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #35	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5157.9	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5143.5	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5164.4	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5191.2	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O	5205.1	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O	5152.3	Semi standard non polar	33892256
Camellianin A,3TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C	5169.5	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5577.6	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5585.8	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5626.9	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5608.5	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5603.0	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5600.3	Semi standard non polar	33892256
Camellianin A,1TBDMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5623.8	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O	5709.6	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5661.0	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #11	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5651.6	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #12	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5718.1	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #13	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5719.7	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #14	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5684.7	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #15	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5675.5	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #16	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5693.7	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #17	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5659.2	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #18	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5645.7	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #19	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5664.4	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5713.1	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #20	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5646.1	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #21	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5674.1	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5687.9	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5688.3	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5660.1	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(=O)C=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5643.7	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O	5715.0	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O	5693.6	Semi standard non polar	33892256
Camellianin A,2TBDMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5691.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-9553163000-17081a4d1b33821d6611	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (1 TMS) - 70eV, Positive	splash10-05di-9300106000-42c77bb81402c52db3a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin A GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 10V, Positive-QTOF	splash10-00di-1090725000-1102351c89695cba00d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 20V, Positive-QTOF	splash10-00di-0090300000-dad320641bc4b785db16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 40V, Positive-QTOF	splash10-00di-2290100000-d8831175aa48ded997d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 10V, Negative-QTOF	splash10-066r-9140214000-bc6bd526dc2d69309e7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 20V, Negative-QTOF	splash10-0aor-9260200000-5e23ae0dbb736cc7e7e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 40V, Negative-QTOF	splash10-066r-9581000000-1655560f6eabeb5a3c5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 10V, Positive-QTOF	splash10-00di-0000009000-568f9dae5eb8bab05f4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 20V, Positive-QTOF	splash10-00di-0000009000-568f9dae5eb8bab05f4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 40V, Positive-QTOF	splash10-0uk9-0600096000-e1e09ee24bfde0f66625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 10V, Negative-QTOF	splash10-014i-0000009000-94284c36bab328ca3bfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 20V, Negative-QTOF	splash10-014i-0000009000-97b37b2766e5e5780d08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin A 40V, Negative-QTOF	splash10-0a4i-0900252000-67d3a81197a567be08a0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001158

KNApSAcK ID

C00053960

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73981792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Camellianin A → Camellianin B	details

Showing metabocard for Camellianin A (HMDB0029908)

MOL for HMDB0029908 (Camellianin A)

3D MOL for HMDB0029908 (Camellianin A)

3D SDF for HMDB0029908 (Camellianin A)

3D-SDF for HMDB0029908 (Camellianin A)

PDB for HMDB0029908 (Camellianin A)

3D PDB for HMDB0029908 (Camellianin A)

SMILES for HMDB0029908 (Camellianin A)

INCHI for HMDB0029908 (Camellianin A)

Structure for HMDB0029908 (Camellianin A)

3D Structure for HMDB0029908 (Camellianin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions