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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:01:29 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040477

Secondary Accession Numbers

HMDB40477

Metabolite Identification

Common Name

Buddlenoid A

Description

Buddlenoid A belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Buddlenoid A has been detected, but not quantified in, fruits. This could make buddlenoid a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Buddlenoid A.

Structure

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

  Mrv0541 05061311522D          

 43 47  0  0  0  0            999 V2000
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 34 22  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 13  1  0  0  0  0
 40 22  1  0  0  0  0
 41 18  1  0  0  0  0
 41 30  1  0  0  0  0
 42 20  1  0  0  0  0
 42 29  1  0  0  0  0
 43 21  1  0  0  0  0
 43 30  1  0  0  0  0
M  END

HMDB0040477
     RDKit          3D
Buddlenoid A
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.8753    0.1153   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.4437   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2363   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.3904   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    2.1147    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    1.5769    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    2.2349    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.4327    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366    4.0666    1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    3.9614    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.3089    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.6366   -2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.3961   -2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.9184   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.8832   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.4034   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.4115    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -1.3280   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -2.3350   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -2.2353   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -3.2803   -1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.1286   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -1.0136   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.9393   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864    0.1301   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388    0.2406   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450    1.0986    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902    2.3546    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513    3.2757    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    4.4715    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048    4.8204    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    6.0434    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2714    3.9466    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104    2.7233    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.9381    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.1051    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.2178    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.8921    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -4.0635    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.2338    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -4.1710    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -3.9126   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -4.4694   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.2632   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.8036   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    0.6478   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    1.8082    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    4.7214    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9042    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    3.7020    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.9157   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -3.3053   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -3.4228   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -3.2706   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.2111   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -4.1051   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187   -0.4371   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    3.0359    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    5.1769    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574    6.8974    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3178    4.1975    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5250    2.0680    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.5773    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.0991    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.4396    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -2.3447    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -4.9601    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -4.7159   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -4.1126   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  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  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 37 18  1  0
 36 22  1  0
 34 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

  Mrv0541 05061311522D          

 43 47  0  0  0  0            999 V2000
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 34 22  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 13  1  0  0  0  0
 40 22  1  0  0  0  0
 41 18  1  0  0  0  0
 41 30  1  0  0  0  0
 42 20  1  0  0  0  0
 42 29  1  0  0  0  0
 43 21  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040477

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+

> <INCHI_KEY>
GVLNXQDHAFPPFW-XCVCLJGOSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.5196

> <EXACT_MASS>
594.137340918

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.50734782948025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.9221220886666655

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.669193095722036

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.988374332110503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102896195384

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999993

> <JCHEM_REFRACTIVITY>
148.5743

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040477
     RDKit          3D
Buddlenoid A
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.8753    0.1153   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.4437   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2363   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.3904   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    2.1147    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    1.5769    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    2.2349    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.4327    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366    4.0666    1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    3.9614    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.3089    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.6366   -2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.3961   -2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.9184   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.8832   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.4034   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.4115    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -1.3280   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -2.3350   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -2.2353   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -3.2803   -1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.1286   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -1.0136   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.9393   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864    0.1301   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388    0.2406   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450    1.0986    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902    2.3546    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513    3.2757    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    4.4715    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048    4.8204    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    6.0434    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2714    3.9466    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104    2.7233    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.9381    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.1051    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.2178    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.8921    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -4.0635    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.2338    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -4.1710    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -3.9126   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -4.4694   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.2632   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.8036   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    0.6478   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    1.8082    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    4.7214    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9042    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    3.7020    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.9157   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -3.3053   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -3.4228   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -3.2706   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.2111   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -4.1051   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187   -0.4371   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    3.0359    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    5.1769    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574    6.8974    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3178    4.1975    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5250    2.0680    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.5773    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.0991    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.4396    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -2.3447    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -4.9601    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -4.7159   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -4.1126   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  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  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 37 18  1  0
 36 22  1  0
 34 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    6   14                                                       
CONECT    2    7   14                                                       
CONECT    3   10   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    1   16                                                       
CONECT    7    2   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    3   22                                                       
CONECT   11   18   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   40                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    5   29                                                  
CONECT   16    6    7   31                                                  
CONECT   17    8    9   32                                                  
CONECT   18   11   12   41                                                  
CONECT   19   11   23   33                                                  
CONECT   20   12   23   42                                                  
CONECT   21   13   24   43                                                  
CONECT   22   10   34   40                                                  
CONECT   23   19   20   25                                                  
CONECT   24   21   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   28   37                                                  
CONECT   27   25   29   38                                                  
CONECT   28   26   30   39                                                  
CONECT   29   15   27   42                                                  
CONECT   30   28   41   43                                                  
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
CONECT   34   22                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   13   22                                                       
CONECT   41   18   30                                                       
CONECT   42   20   29                                                       
CONECT   43   21   30                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0040477
HETATM    1  O1  UNL     1       2.875   0.115  -1.377  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.989  -0.444  -1.520  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.162   0.236  -0.979  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.099   1.390  -0.355  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.233   2.115   0.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.489   1.577   0.070  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.604   2.235   0.595  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.417   3.433   1.250  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.537   4.067   1.763  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.143   3.961   1.378  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.056   3.309   0.859  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.018  -1.637  -2.164  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.014  -2.396  -2.718  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.948  -2.918  -1.829  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.275  -1.883  -1.212  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.370  -2.403  -0.246  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.522  -1.412   0.077  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.874  -1.328  -0.136  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.562  -2.335  -0.760  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.940  -2.235  -0.970  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.574  -3.280  -1.603  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.639  -1.129  -0.557  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.006  -1.014  -0.757  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.630  -1.939  -1.330  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.686   0.130  -0.323  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.039   0.241  -0.523  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.945   1.099   0.292  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.490   2.355   0.806  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.651   3.276   1.422  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.077   4.471   1.929  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.405   4.820   1.845  1.00  0.00           C  
HETATM   32  O9  UNL     1      -7.835   6.043   2.364  1.00  0.00           O  
HETATM   33  C24 UNL     1      -8.271   3.947   1.247  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.810   2.723   0.734  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.631   0.938   0.460  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.967  -0.105   0.072  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.608  -0.218   0.272  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.176  -2.892   0.964  1.00  0.00           C  
HETATM   39  O11 UNL     1       0.590  -4.064   1.442  1.00  0.00           O  
HETATM   40  C29 UNL     1       2.576  -3.234   0.513  1.00  0.00           C  
HETATM   41  O12 UNL     1       3.128  -4.171   1.420  1.00  0.00           O  
HETATM   42  C30 UNL     1       2.498  -3.913  -0.830  1.00  0.00           C  
HETATM   43  O13 UNL     1       3.699  -4.469  -1.235  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.105  -0.263  -1.119  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.077   1.804  -0.273  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.705   0.648  -0.430  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.593   1.808   0.486  1.00  0.00           H  
HETATM   48  H5  UNL     1       9.996   4.721   1.118  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.060   4.904   1.902  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.060   3.702   0.946  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.503  -1.916  -3.588  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.517  -3.305  -3.175  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.179  -3.423  -2.496  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.088  -3.271  -0.758  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.025  -3.211  -1.090  1.00  0.00           H  
HETATM   56  H13 UNL     1      -4.128  -4.105  -1.924  1.00  0.00           H  
HETATM   57  H14 UNL     1      -8.619  -0.437  -0.966  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.613   3.036   1.504  1.00  0.00           H  
HETATM   59  H16 UNL     1      -5.384   5.177   2.411  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.857   6.897   1.805  1.00  0.00           H  
HETATM   61  H18 UNL     1      -9.318   4.197   1.169  1.00  0.00           H  
HETATM   62  H19 UNL     1      -8.525   2.068   0.273  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.041   0.577   0.770  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.202  -2.099   1.745  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.078  -4.440   0.820  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.228  -2.345   0.496  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.506  -4.960   1.346  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.721  -4.716  -0.729  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.489  -4.113  -0.797  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13
CONECT   13   14   51   52
CONECT   14   15   42   53
CONECT   15   16
CONECT   16   17   38   54
CONECT   17   18
CONECT   18   19   19   37
CONECT   19   20   55
CONECT   20   21   22   22
CONECT   21   56
CONECT   22   23   36
CONECT   23   24   24   25
CONECT   25   26   27   27
CONECT   26   57
CONECT   27   28   35
CONECT   28   29   29   34
CONECT   29   30   58
CONECT   30   31   31   59
CONECT   31   32   33
CONECT   32   60
CONECT   33   34   34   61
CONECT   34   62
CONECT   35   36
CONECT   36   37   37
CONECT   37   63
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0040477
     RDKit          3D
Buddlenoid A
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.8753    0.1153   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.4437   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    0.2363   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.3904   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    2.1147    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    1.5769    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037    2.2349    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.4327    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366    4.0666    1.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    3.9614    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.3089    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.6366   -2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.3961   -2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.9184   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.8832   -1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.4034   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -1.4115    0.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -1.3280   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -2.3350   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -2.2353   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -3.2803   -1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -1.1286   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -1.0136   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -1.9393   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864    0.1301   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388    0.2406   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450    1.0986    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902    2.3546    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513    3.2757    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    4.4715    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048    4.8204    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    6.0434    2.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2714    3.9466    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104    2.7233    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.9381    0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.1051    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.2178    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.8921    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -4.0635    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -3.2338    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -4.1710    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -3.9126   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -4.4694   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.2632   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.8036   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    0.6478   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    1.8082    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    4.7214    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9042    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    3.7020    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.9157   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -3.3053   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -3.4228   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -3.2706   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.2111   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -4.1051   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6187   -0.4371   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126    3.0359    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    5.1769    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574    6.8974    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3178    4.1975    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5250    2.0680    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.5773    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -2.0991    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.4396    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -2.3447    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -4.9601    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -4.7159   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -4.1126   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  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  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 14  1  0
 37 18  1  0
 36 22  1  0
 34 28  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 19 55  1  0
 21 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Biondnoid a	HMDB
Kaempferol 7-(6''-P-coumarylglucoside)	HMDB
(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.5196

Monoisotopic Molecular Weight

594.137340918

IUPAC Name

(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

142750-32-1

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+

InChI Key

GVLNXQDHAFPPFW-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Anisole
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140560 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040477)
Cell membrane (HMDB: HMDB0040477)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040477)

Source

Exogenous

Exogenous (HMDB: HMDB0040477)

Food

Food (HMDB: HMDB0040477)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040477)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040477)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 174 °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	0.13 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.57 m³·mol⁻¹	ChemAxon
Polarizability	57.51 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
DeepCCS	[M+H]+	239.237	30932474
DeepCCS	[M-H]-	237.412	30932474
DeepCCS	[M-2H]-	270.655	30932474
DeepCCS	[M+Na]+	244.843	30932474
AllCCS	[M+H]+	233.3	32859911
AllCCS	[M+H-H2O]+	232.0	32859911
AllCCS	[M+NH4]+	234.5	32859911
AllCCS	[M+Na]+	234.8	32859911
AllCCS	[M-H]-	225.2	32859911
AllCCS	[M+Na-2H]-	227.0	32859911
AllCCS	[M+HCOO]-	229.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buddlenoid A	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O	7759.4	Standard polar	33892256
Buddlenoid A	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O	5212.4	Standard non polar	33892256
Buddlenoid A	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O	5950.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Buddlenoid A,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5744.1	Semi standard non polar	33892256
Buddlenoid A,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5818.5	Semi standard non polar	33892256
Buddlenoid A,1TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5753.2	Semi standard non polar	33892256
Buddlenoid A,1TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=CC(O)=C2C1=O	5720.4	Semi standard non polar	33892256
Buddlenoid A,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5766.8	Semi standard non polar	33892256
Buddlenoid A,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5757.6	Semi standard non polar	33892256
Buddlenoid A,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5764.3	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5700.0	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5723.1	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5716.0	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5663.7	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5669.2	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5655.6	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #15	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5629.2	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5647.2	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #17	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	5652.4	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #18	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5661.2	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5664.8	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5649.0	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5679.0	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #21	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5690.7	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)=CC(O)=C2C1=O	5654.2	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5655.9	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5669.3	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5687.2	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5705.8	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5698.7	Semi standard non polar	33892256
Buddlenoid A,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5717.4	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5534.7	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5488.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #11	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	5524.2	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #12	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5557.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5519.9	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5524.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #15	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5579.6	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5497.7	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5549.4	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5551.5	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5519.5	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5533.3	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5513.1	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5549.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5502.3	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5564.5	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5524.2	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5575.5	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #26	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5521.4	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5476.4	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #28	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5438.9	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5510.2	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5539.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #30	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5477.5	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5451.9	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5460.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5501.7	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #34	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5536.6	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5539.2	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5564.1	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5560.8	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5507.9	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5508.0	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5493.1	Semi standard non polar	33892256
Buddlenoid A,3TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5469.4	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5356.3	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5474.9	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5440.0	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5379.3	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #13	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5357.2	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5393.3	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #15	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5379.3	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5330.9	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5380.5	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5399.8	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #19	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5451.9	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5381.4	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5452.3	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	5353.5	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5370.0	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5317.5	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5399.5	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5341.7	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5410.6	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5389.7	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5334.6	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5416.6	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5411.8	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5424.9	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5391.4	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #32	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5367.0	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5290.2	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5342.8	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5389.6	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5397.6	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5370.5	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5427.2	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5407.3	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5423.0	Semi standard non polar	33892256
Buddlenoid A,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5410.8	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	6026.8	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	6030.6	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5964.9	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=CC(O)=C2C1=O	5983.8	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	5974.9	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6037.8	Semi standard non polar	33892256
Buddlenoid A,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	6039.1	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6165.1	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	6182.0	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6182.0	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	6126.1	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	6122.7	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	6122.1	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6115.8	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1	6122.3	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	6137.6	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	6140.6	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	6124.3	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	6113.9	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6125.9	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6156.9	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)/C=C/C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O)=C2C1=O	6131.6	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)/C=C/C5=CC=C(O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	6107.0	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6146.4	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6148.8	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	6177.6	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	6179.4	Semi standard non polar	33892256
Buddlenoid A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)C(O)C(O)C2O)C=C1	6181.5	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 - Buddlenoid A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05p2-3594250000-74489c0a05f46fd2ab10	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (1 TMS) - 70eV, Positive	splash10-001a-4945204000-68a120d303b957b371fa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS ("Buddlenoid A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buddlenoid A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Buddlenoid A 10V, Positive-QTOF	splash10-000j-0490250000-52317cb93bcd4512c87a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 20V, Positive-QTOF	splash10-000i-0290000000-18f802f4f22439c6ddd8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 40V, Positive-QTOF	splash10-0a4r-1970000000-caa17b81246749cf9e8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 10V, Negative-QTOF	splash10-01p5-0940140000-a5886679eddfc45493c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 20V, Negative-QTOF	splash10-01pa-0960000000-90deee5fb6d0f311786e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 40V, Negative-QTOF	splash10-01p9-1980000000-9e9266ad302d0fb79696	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 10V, Positive-QTOF	splash10-0002-0000090000-9dd92b4536db782e86cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 20V, Positive-QTOF	splash10-0002-0000090000-1112b15383e69f6bdfbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 40V, Positive-QTOF	splash10-03xs-2000940000-a83eed41522743a5f905	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 10V, Negative-QTOF	splash10-0006-0000090000-89b9939465861c4dd40d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 20V, Negative-QTOF	splash10-0006-0000590000-a9c2c073271cfe7c5f63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buddlenoid A 40V, Negative-QTOF	splash10-066u-1200940000-14b2d37481e183f402fd	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020233

KNApSAcK ID

C00005873

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

131752830

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.. .

Showing metabocard for Buddlenoid A (HMDB0040477)

MOL for HMDB0040477 (Buddlenoid A)

3D MOL for HMDB0040477 (Buddlenoid A)

3D SDF for HMDB0040477 (Buddlenoid A)

3D-SDF for HMDB0040477 (Buddlenoid A)

PDB for HMDB0040477 (Buddlenoid A)

3D PDB for HMDB0040477 (Buddlenoid A)

SMILES for HMDB0040477 (Buddlenoid A)

INCHI for HMDB0040477 (Buddlenoid A)

Structure for HMDB0040477 (Buddlenoid A)

3D Structure for HMDB0040477 (Buddlenoid A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra