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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:46 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037462

Secondary Accession Numbers

HMDB37462

Metabolite Identification

Common Name

Tricin 7-neohesperidoside

Description

Tricin 7-neohesperidoside 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. Based on a literature review very few articles have been published on Tricin 7-neohesperidoside.

Structure

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


  Mrv0541 02241208022D          

 45 49  0  0  0  0            999 V2000
   -1.4285    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0037462
     RDKit          3D
Tricin 7-neohesperidoside
 79 83  0  0  0  0  0  0  0  0999 V2000
    9.0098    3.1521   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    2.0283   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    1.1795   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    1.4884   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    0.7227   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    1.0178   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    2.0996   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    2.3898   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.3750   -2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.5439   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.7710   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    2.8111   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    0.8619   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -0.1991   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -1.0919   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -1.1290   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -2.2698   -1.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -3.4263   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -4.0896   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -5.2509    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -3.3384    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -4.4620    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.0976    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -2.1778    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -0.9185    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.9620    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.1970    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    0.0729    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    1.2332    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    2.0251    3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.1389    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3097    3.4132    1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    2.2227    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    2.8746   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.8126   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    0.1613   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.4014   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.4675   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    0.2394   -0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256   -0.3920    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -0.7122    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.8239    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.7167    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    0.0789    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -0.2260    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7718    2.3672   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.7825   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    3.5247   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7157   -0.2803   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5598   -3.4316   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -5.4237    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -3.3268    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.9438    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6911    0.0342    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0408    1.3507    3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0260    1.7565    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148    3.3297    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2417   -3.6588    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    0.3476    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 18 21  1  0
 21 22  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
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 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
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  5 40  2  0
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 41 42  1  0
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 44  3  1  0
 39  6  1  0
 38 10  1  0
 25 16  1  0
 35 27  1  0
  1 46  1  0
  1 47  1  0
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  4 49  1  0
  7 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
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 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 40 75  1  0
 43 76  1  0
 43 77  1  0
 43 78  1  0
 45 79  1  0
M  END


  Mrv0541 02241208022D          

 45 49  0  0  0  0            999 V2000
   -1.4285    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2860    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037462

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3

> <INCHI_KEY>
AIBMPOJXBGZIPQ-UHFFFAOYSA-N

> <FORMULA>
C29H34O16

> <MOLECULAR_WEIGHT>
638.5707

> <EXACT_MASS>
638.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.98784708112985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.6006471699999987

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.875673246065025

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.265695143912508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
148.85429999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037462
     RDKit          3D
Tricin 7-neohesperidoside
 79 83  0  0  0  0  0  0  0  0999 V2000
    9.0098    3.1521   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    2.0283   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    1.1795   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    1.4884   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    0.7227   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    1.0178   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    2.0996   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    2.3898   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.3750   -2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.5439   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.7710   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    2.8111   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    0.8619   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -0.1991   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -1.0919   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -1.1290   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -2.2698   -1.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -3.4263   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -4.0896   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -5.2509    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -3.3384    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -4.4620    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.0976    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -2.1778    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -0.9185    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.9620    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.1970    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    0.0729    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    1.2332    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    2.0251    3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.1389    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3097    3.4132    1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    2.2227    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    2.8746   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.8126   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    0.1613   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.4014   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.4675   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    0.2394   -0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256   -0.3920    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -0.7122    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.8239    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.7167    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    0.0789    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -0.2260    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    2.9100   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474    3.7468   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    3.7914   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    2.3672   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.7825   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    3.5247   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.0579   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -0.2803   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -4.1585   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -4.3550   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -3.4316   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -5.4237    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -3.3268    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.9438    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -2.0487    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.9812    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.0342    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.9318    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535    0.9959    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    2.6336    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161    2.7191    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    1.3507    3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0260    1.7565    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148    3.3297    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888    2.7831    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074    2.5259   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    0.8105   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -0.8033   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.2527    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -1.0322    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -3.0321    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -2.3637    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -3.6588    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    0.3476    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 39  6  1  0
 38 10  1  0
 25 16  1  0
 35 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  7 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 40 75  1  0
 43 76  1  0
 43 77  1  0
 43 78  1  0
 45 79  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  O   UNK     0      -2.667   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001   1.155   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001   2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.333   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.333   5.005   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668   5.775   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.333  -4.235   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.001  -4.235   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.001  -5.775   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.670  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.335  -1.925   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.001  -1.155   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668  -1.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.333  -1.155   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.333   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.695   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.001   3.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.335  -3.465   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.670  -4.235   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.001   0.385   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   5.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.332   2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.332   1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.335   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.335   2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.669   3.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   1.155   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.669   0.385   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.669   5.005   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.003  -4.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668  -3.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -1.925   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.336  -1.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.336   0.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   1.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.003   0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.003  -1.155   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.338  -1.925   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.338   1.155   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.670   0.385   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   14                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    2   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18                                                            
CONECT   20    9   12   21                                                  
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   24                                                            
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26    1   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   28   32                                                       
CONECT   34   30                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   32   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   37   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0037462
HETATM    1  C1  UNL     1       9.010   3.152  -1.882  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.268   2.028  -1.097  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.249   1.180  -0.662  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.948   1.488  -1.038  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.882   0.723  -0.664  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.482   1.018  -1.041  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.137   2.100  -1.810  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.820   2.390  -2.172  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.549   3.375  -2.867  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.834   1.544  -1.732  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.498   1.771  -2.054  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.053   2.811  -2.808  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.468   0.862  -1.568  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.076  -0.199  -0.808  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.001  -1.092  -0.328  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.363  -1.129  -0.471  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.850  -2.270  -1.096  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.754  -3.426  -0.380  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.385  -4.090  -0.555  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.301  -5.251   0.171  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.147  -3.338   1.060  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.739  -4.462   1.743  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.603  -2.098   1.743  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.208  -2.178   1.640  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.066  -0.919   0.885  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.415  -0.962   0.645  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.088   0.197   0.931  1.00  0.00           C  
HETATM   28  O10 UNL     1      -6.000   0.073   1.965  1.00  0.00           O  
HETATM   29  C19 UNL     1      -6.609   1.233   2.333  1.00  0.00           C  
HETATM   30  C20 UNL     1      -5.613   2.025   3.188  1.00  0.00           C  
HETATM   31  C21 UNL     1      -7.040   2.139   1.228  1.00  0.00           C  
HETATM   32  O11 UNL     1      -7.310   3.413   1.749  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.100   2.223   0.083  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.690   2.875  -0.997  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.681   0.813  -0.303  1.00  0.00           C  
HETATM   36  O13 UNL     1      -6.837   0.161  -0.722  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.277  -0.401  -0.500  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.244   0.468  -0.959  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.512   0.239  -0.644  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.126  -0.392   0.112  1.00  0.00           C  
HETATM   41  C27 UNL     1       7.411  -0.712   0.493  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.699  -1.824   1.273  1.00  0.00           O  
HETATM   43  C28 UNL     1       6.725  -2.717   1.742  1.00  0.00           C  
HETATM   44  C29 UNL     1       8.468   0.079   0.102  1.00  0.00           C  
HETATM   45  O16 UNL     1       9.787  -0.226   0.477  1.00  0.00           O  
HETATM   46  H1  UNL     1       8.647   2.910  -2.898  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.947   3.747  -2.010  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.210   3.791  -1.407  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.772   2.367  -1.648  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.895   2.783  -2.171  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.531   3.525  -3.225  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.503   1.058  -1.833  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.716  -0.280  -1.083  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.473  -4.159  -0.858  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.275  -4.355  -1.632  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.560  -3.432  -0.291  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.436  -5.424   0.597  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.274  -3.327   1.088  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.476  -4.944   2.157  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.964  -2.049   2.766  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.844  -2.981   2.050  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.691   0.034   1.276  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.315   0.932   1.308  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.453   0.996   3.038  1.00  0.00           H  
HETATM   65  H20 UNL     1      -4.953   2.634   2.543  1.00  0.00           H  
HETATM   66  H21 UNL     1      -6.216   2.719   3.800  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.041   1.351   3.852  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.026   1.757   0.845  1.00  0.00           H  
HETATM   69  H24 UNL     1      -7.915   3.330   2.529  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.189   2.783   0.423  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.607   2.526  -1.122  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.899   0.810  -1.093  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.737  -0.803  -0.525  1.00  0.00           H  
HETATM   74  H29 UNL     1       1.553  -1.253   0.105  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.328  -1.032   0.436  1.00  0.00           H  
HETATM   76  H31 UNL     1       6.091  -3.032   0.874  1.00  0.00           H  
HETATM   77  H32 UNL     1       6.153  -2.364   2.602  1.00  0.00           H  
HETATM   78  H33 UNL     1       7.242  -3.659   2.067  1.00  0.00           H  
HETATM   79  H34 UNL     1      10.560   0.348   0.196  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   40   40
CONECT    6    7    7   39
CONECT    7    8   50
CONECT    8    9    9   10
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   51
CONECT   13   14   14   52
CONECT   14   15   37
CONECT   15   16
CONECT   16   17   25   53
CONECT   17   18
CONECT   18   19   21   54
CONECT   19   20   55   56
CONECT   20   57
CONECT   21   22   23   58
CONECT   22   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   62
CONECT   26   27
CONECT   27   28   35   63
CONECT   28   29
CONECT   29   30   31   64
CONECT   30   65   66   67
CONECT   31   32   33   68
CONECT   32   69
CONECT   33   34   35   70
CONECT   34   71
CONECT   35   36   72
CONECT   36   73
CONECT   37   38   38   74
CONECT   38   39
CONECT   40   41   75
CONECT   41   42   44   44
CONECT   42   43
CONECT   43   76   77   78
CONECT   44   45
CONECT   45   79
END

HMDB0037462
     RDKit          3D
Tricin 7-neohesperidoside
 79 83  0  0  0  0  0  0  0  0999 V2000
    9.0098    3.1521   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    2.0283   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    1.1795   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    1.4884   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    0.7227   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    1.0178   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    2.0996   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    2.3898   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    3.3750   -2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.5439   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.7710   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    2.8111   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    0.8619   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -0.1991   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -1.0919   -0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -1.1290   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -2.2698   -1.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -3.4263   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -4.0896   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -5.2509    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -3.3384    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -4.4620    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.0976    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -2.1778    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -0.9185    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.9620    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    0.1970    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    0.0729    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    1.2332    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    2.0251    3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.1389    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3097    3.4132    1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    2.2227    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    2.8746   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.8126   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    0.1613   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.4014   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.4675   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    0.2394   -0.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256   -0.3920    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -0.7122    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.8239    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.7167    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    0.0789    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -0.2260    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467    2.9100   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474    3.7468   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104    3.7914   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    2.3672   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.7825   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    3.5247   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    1.0579   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -0.2803   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -4.1585   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -4.3550   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -3.4316   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -5.4237    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -3.3268    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -4.9438    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -2.0487    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.9812    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.0342    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.9318    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535    0.9959    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    2.6336    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161    2.7191    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    1.3507    3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0260    1.7565    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148    3.3297    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888    2.7831    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074    2.5259   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    0.8105   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -0.8033   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.2527    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -1.0322    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -3.0321    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -2.3637    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -3.6588    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    0.3476    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  2  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 44  3  1  0
 39  6  1  0
 38 10  1  0
 25 16  1  0
 35 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  7 50  1  0
 12 51  1  0
 13 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
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 27 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
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 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 40 75  1  0
 43 76  1  0
 43 77  1  0
 43 78  1  0
 45 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₆

Average Molecular Weight

638.5707

Monoisotopic Molecular Weight

638.18468504

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

CAS Registry Number

53766-40-8

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3

InChI Key

AIBMPOJXBGZIPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

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
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037462)
Cytoplasm (HMDB: HMDB0037462)

Source

Exogenous

Food

Food (HMDB: HMDB0037462)

Endogenous

Plant

Plant (HMDB: HMDB0037462)

Not Available

Nutrient (HMDB: HMDB0037462)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	1.86 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.85 m³·mol⁻¹	ChemAxon
Polarizability	62.99 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]+	244.412	31661259
DarkChem	[M-H]-	238.621	31661259
DeepCCS	[M+H]+	233.083	30932474
DeepCCS	[M-H]-	230.687	30932474
DeepCCS	[M-2H]-	263.912	30932474
DeepCCS	[M+Na]+	238.942	30932474
AllCCS	[M+H]+	239.0	32859911
AllCCS	[M+H-H2O]+	237.9	32859911
AllCCS	[M+NH4]+	239.9	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	235.2	32859911
AllCCS	[M+Na-2H]-	238.0	32859911
AllCCS	[M+HCOO]-	241.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-neohesperidoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5924.5	Standard polar	33892256
Tricin 7-neohesperidoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5155.2	Standard non polar	33892256
Tricin 7-neohesperidoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5816.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricin 7-neohesperidoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5545.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5566.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5609.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5609.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5620.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5612.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5590.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5600.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5346.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5417.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5407.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5349.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5381.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5482.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5456.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5448.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5409.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5426.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5461.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5397.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5446.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5416.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5429.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5450.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5420.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5436.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5436.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5432.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5428.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5402.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5405.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5407.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5366.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5394.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5417.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5410.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5207.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5216.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5253.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5268.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5278.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5223.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5251.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5273.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5223.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5253.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5252.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5203.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5259.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5243.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5304.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5261.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5278.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5208.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5240.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5262.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5262.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #29	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5213.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5198.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #30	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5226.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #31	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5268.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #32	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5219.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #33	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5229.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #34	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5228.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #35	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5231.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #36	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5223.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #37	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5346.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #38	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5353.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #39	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5302.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5218.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #40	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5332.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #41	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5300.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #42	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5249.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #43	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5275.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #44	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5280.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #45	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5288.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #46	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5277.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #47	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5309.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #48	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5266.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #49	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5286.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5146.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #50	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5265.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #51	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5278.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #52	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5273.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #53	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5275.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #54	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5285.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #55	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5280.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #56	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	5277.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5184.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5300.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5251.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	5275.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5744.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5766.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5808.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5843.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5846.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5847.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5824.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,1TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5817.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5767.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5832.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #11	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5815.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #12	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5777.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #13	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5757.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #14	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5865.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #15	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5853.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #16	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5837.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #17	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5799.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #18	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5795.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #19	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5853.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5789.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #20	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5846.0	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #21	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5811.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #22	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5800.3	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #23	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	5853.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #24	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5824.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #25	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5806.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #26	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	5812.8	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #27	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5804.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #28	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	5793.1	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5801.7	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5809.6	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5801.5	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5763.2	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5752.9	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5823.4	Semi standard non polar	33892256
Tricin 7-neohesperidoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	5818.9	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 - Tricin 7-neohesperidoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9311145000-b4b33d86e4c3cd2919b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin 7-neohesperidoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-neohesperidoside 6V, Positive-QTOF	splash10-001u-0009406000-d1b83bab08b16e64a39a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricin 7-neohesperidoside 6V, Positive-QTOF	splash10-001u-0009406000-77d52ac2576dc81c1776	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 10V, Positive-QTOF	splash10-001i-0209705000-a0e78b00117c9dd9fe16	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 20V, Positive-QTOF	splash10-001i-0109300000-a596ae2ccf9be8248df7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 40V, Positive-QTOF	splash10-00lr-1309100000-18eb43fa7f6e2f331b54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 10V, Negative-QTOF	splash10-009i-4409628000-788224e7bbf95a5418d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 20V, Negative-QTOF	splash10-01t9-2509501000-3ef372d8ead847f6ff3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 40V, Negative-QTOF	splash10-01t9-6409000000-be5e1683dec9ee558c6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 10V, Positive-QTOF	splash10-001r-0009004000-d72bda81a3f86086832b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 20V, Positive-QTOF	splash10-001o-0009901000-10e2ef581d25b2613781	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 40V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 10V, Negative-QTOF	splash10-000i-0000109000-ad7a1e0b26d4bdc9289c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 20V, Negative-QTOF	splash10-002u-0005709000-2f10de870fe34c4ca7e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin 7-neohesperidoside 40V, Negative-QTOF	splash10-004i-0009001000-e17be1607d1411411243	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016526

KNApSAcK ID

C00004462

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

74977750

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 Tricin 7-neohesperidoside (HMDB0037462)

MOL for HMDB0037462 (Tricin 7-neohesperidoside)

3D MOL for HMDB0037462 (Tricin 7-neohesperidoside)

3D SDF for HMDB0037462 (Tricin 7-neohesperidoside)

3D-SDF for HMDB0037462 (Tricin 7-neohesperidoside)

PDB for HMDB0037462 (Tricin 7-neohesperidoside)

3D PDB for HMDB0037462 (Tricin 7-neohesperidoside)

SMILES for HMDB0037462 (Tricin 7-neohesperidoside)

INCHI for HMDB0037462 (Tricin 7-neohesperidoside)

Structure for HMDB0037462 (Tricin 7-neohesperidoside)

3D Structure for HMDB0037462 (Tricin 7-neohesperidoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra