Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-01-22 16:34:34 UTC

Update Date

2022-03-07 02:49:28 UTC

HMDB ID

HMDB0005788

Secondary Accession Numbers

HMDB0005787
HMDB05787
HMDB05788

Metabolite Identification

Common Name

Theaflavin

Description

Theaflavin, also known as TF, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Theaflavin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Theaflavin.

Structure

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

  Mrv1652307191923442D          

 41 46  0  0  0  0            999 V2000
   -2.9013   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1868    0.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9014    0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -1.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    2.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -2.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3921   -2.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4542   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -4.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -4.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -5.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  6  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 17 22  1  0  0  0  0
 23 14  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 24 26  1  0  0  0  0
 19 25  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 35  1  0  0  0  0
 32 38  1  0  0  0  0
 29 20  1  6  0  0  0
 34 41  1  6  0  0  0
 38 40  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0005788
     RDKit          3D
Theaflavin
 65 70  0  0  0  0  0  0  0  0999 V2000
    3.6933   -2.4484    1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.8477    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.4432    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.4338    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.6100   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4146    2.2404    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    1.6687   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    2.0280    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    1.4963    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    1.8090    1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.6353   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    0.2860   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -0.5924   -2.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.8104   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.3774   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    1.2350   -1.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3725    0.4847   -2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.2654    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.9104    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.5942    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.7599    0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0580    0.4129   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.5014   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    0.4326   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    0.5261   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    0.4607   -3.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    0.6923   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926    0.7655    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    0.9246    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.6695    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.8005    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.5797    0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817    2.2542    1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.7054    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.9940    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -4.0485    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -3.2351    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.5312    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -2.1728    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.5968    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.9552    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.0055    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3871   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.7094    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    2.6240    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.1996   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -0.9671   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -0.6886   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    0.3947   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    2.1500   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.4511   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.1375    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.3076   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    0.3006   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    1.3792   -3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    0.7632   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.9667    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    1.4656    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1014    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    2.3861    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    3.1596    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.5759    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.8568    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -5.2677    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -4.5128    1.3665 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40  2  1  0
 16  5  1  0
 39 19  1  0
 14  7  1  0
 32 21  1  0
 30 23  1  0
  3 42  1  0
  5 43  1  6
  8 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 21 53  1  6
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 41 65  1  0
M  END

  Mrv1652307191923442D          

 41 46  0  0  0  0            999 V2000
   -2.9013   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1868    0.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9014    0.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -1.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    2.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    1.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -2.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3921   -2.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -2.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4542   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -4.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -4.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -5.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  6  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 17 22  1  0  0  0  0
 23 14  1  0  0  0  0
 15 27  1  0  0  0  0
 14 28  1  0  0  0  0
 24 26  1  0  0  0  0
 19 25  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 35  1  0  0  0  0
 32 38  1  0  0  0  0
 29 20  1  6  0  0  0
 34 41  1  6  0  0  0
 38 40  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005788

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

> <INCHI_KEY>
IPMYMEWFZKHGAX-ZKSIBHASSA-N

> <FORMULA>
C29H24O12

> <MOLECULAR_WEIGHT>
564.4937

> <EXACT_MASS>
564.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72061664748234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-6-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.7956242136666671

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.179103019968299

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.18790897847621

> <JCHEM_PKA_STRONGEST_BASIC>
3.0537499332165536

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
146.542

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theaflavin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005788
     RDKit          3D
Theaflavin
 65 70  0  0  0  0  0  0  0  0999 V2000
    3.6933   -2.4484    1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.8477    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.4432    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.4338    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.6100   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4146    2.2404    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    1.6687   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    2.0280    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    1.4963    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    1.8090    1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.6353   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    0.2860   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -0.5924   -2.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.8104   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.3774   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    1.2350   -1.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3725    0.4847   -2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.2654    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.9104    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.5942    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.7599    0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0580    0.4129   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.5014   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    0.4326   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    0.5261   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    0.4607   -3.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    0.6923   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926    0.7655    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    0.9246    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.6695    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.8005    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.5797    0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817    2.2542    1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.7054    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.9940    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -4.0485    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -3.2351    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.5312    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -2.1728    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.5968    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.9552    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.0055    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3871   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.7094    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    2.6240    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.1996   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -0.9671   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -0.6886   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    0.3947   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    2.1500   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.4511   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.1375    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.3076   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    0.3006   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    1.3792   -3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    0.7632   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.9667    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    1.4656    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1014    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    2.3861    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    3.1596    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.5759    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.8568    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -5.2677    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -4.5128    1.3665 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40  2  1  0
 16  5  1  0
 39 19  1  0
 14  7  1  0
 32 21  1  0
 30 23  1  0
  3 42  1  0
  5 43  1  6
  8 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 21 53  1  6
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 41 65  1  0
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      -5.416  -2.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.082  -1.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.082   0.145   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.416   0.915   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.749   0.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.083   0.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.417   0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.417  -1.395   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.083  -2.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.749  -1.395   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.751   0.915   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.083  -3.705   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.748  -2.165   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.081   2.455   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.415   3.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.748   2.455   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.748   0.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.982  -2.366   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.831  -1.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.551  -2.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.615  -1.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.409   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.087   0.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.355   0.384   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.357  -1.288   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.468   1.448   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.415   4.765   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.254   3.222   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.092  -3.946   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.599  -4.266   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.075  -5.731   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.044  -6.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.538  -6.555   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.062  -5.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.581  -6.051   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.057  -7.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.026  -8.660   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.520  -8.340   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.563  -7.836   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.489  -9.484   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.444  -4.770   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    6   10    4                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5    1                                                  
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    2                                                            
CONECT   14   15   23   28                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16    3   22                                                  
CONECT   18   19   20                                                       
CONECT   19   18   24   25                                                  
CONECT   20   18   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   17                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   19   26                                                  
CONECT   25   19                                                            
CONECT   26   24                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
CONECT   29   34   20   30                                                  
CONECT   30   31   29                                                       
CONECT   31   32   35   30                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   41                                                  
CONECT   35   36   31                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   32   40                                                  
CONECT   39   36                                                            
CONECT   40   38                                                            
CONECT   41   34                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0005788
HETATM    1  O1  UNL     1       3.693  -2.448   1.301  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.629  -1.848   1.089  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.733  -0.443   0.975  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.812   0.434   0.434  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.275   1.610  -0.310  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.415   2.240   0.243  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.679   1.669  -0.017  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.734   2.028   0.846  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.985   1.496   0.633  1.00  0.00           C  
HETATM   10  O3  UNL     1       8.071   1.809   1.448  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.135   0.635  -0.422  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.120   0.286  -1.258  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.281  -0.592  -2.332  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.829   0.810  -1.067  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.727   0.377  -1.956  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.508   1.235  -1.757  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.373   0.485  -2.137  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.428   0.265   0.556  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.340  -0.910   0.594  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.702  -0.594   0.483  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.060   0.760   0.107  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.058   0.413  -0.976  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.385   0.501  -0.875  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.213   0.433  -2.014  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.571   0.526  -1.914  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.399   0.461  -3.053  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.178   0.692  -0.663  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.393   0.766   0.504  1.00  0.00           C  
HETATM   29  O8  UNL     1      -7.030   0.925   1.713  1.00  0.00           O  
HETATM   30  C22 UNL     1      -5.056   0.670   0.340  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.122   0.800   1.493  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.950   1.580   0.933  1.00  0.00           C  
HETATM   33  O9  UNL     1      -2.382   2.254   1.997  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.525  -1.705   0.600  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.061  -2.994   0.805  1.00  0.00           C  
HETATM   36  O10 UNL     1      -2.956  -4.048   0.913  1.00  0.00           O  
HETATM   37  C27 UNL     1      -0.728  -3.235   0.901  1.00  0.00           C  
HETATM   38  O11 UNL     1      -0.294  -4.531   1.107  1.00  0.00           O  
HETATM   39  C28 UNL     1       0.157  -2.173   0.793  1.00  0.00           C  
HETATM   40  C29 UNL     1       1.474  -2.597   0.985  1.00  0.00           C  
HETATM   41  O12 UNL     1       1.594  -3.955   1.084  1.00  0.00           O  
HETATM   42  H1  UNL     1       3.611   0.005   1.365  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.460   2.387  -0.347  1.00  0.00           H  
HETATM   44  H3  UNL     1       5.539   2.709   1.659  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.631   2.624   1.133  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.112   0.200  -0.613  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.203  -0.967  -2.482  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.435  -0.689  -1.707  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.994   0.395  -3.040  1.00  0.00           H  
HETATM   50  H9  UNL     1       2.548   2.150  -2.399  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.679  -0.451  -2.278  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.132   1.138   0.660  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.414   1.308  -0.605  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.737   0.301  -2.959  1.00  0.00           H  
HETATM   55  H14 UNL     1      -7.604   1.379  -3.496  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.235   0.763  -0.620  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.504   0.967   2.560  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.641   1.466   2.248  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.876  -0.101   2.030  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.393   2.386   0.277  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.762   3.160   2.065  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.582  -1.576   0.474  1.00  0.00           H  
HETATM   63  H22 UNL     1      -3.945  -3.857   0.848  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.969  -5.268   1.184  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.332  -4.513   1.367  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4    4   42
CONECT    4    5   18
CONECT    5    6   16   43
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   44
CONECT    9   10   11   11
CONECT   10   45
CONECT   11   12   46
CONECT   12   13   14   14
CONECT   13   47
CONECT   14   15
CONECT   15   16   48   49
CONECT   16   17   50
CONECT   17   51
CONECT   18   19   19   52
CONECT   19   20   39
CONECT   20   21   34   34
CONECT   21   22   32   53
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   54
CONECT   25   26   27   27
CONECT   26   55
CONECT   27   28   56
CONECT   28   29   30   30
CONECT   29   57
CONECT   30   31
CONECT   31   32   58   59
CONECT   32   33   60
CONECT   33   61
CONECT   34   35   62
CONECT   35   36   37   37
CONECT   36   63
CONECT   37   38   39
CONECT   38   64
CONECT   39   40   40
CONECT   40   41
CONECT   41   65
END

HMDB0005788
     RDKit          3D
Theaflavin
 65 70  0  0  0  0  0  0  0  0999 V2000
    3.6933   -2.4484    1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.8477    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.4432    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.4338    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    1.6100   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4146    2.2404    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    1.6687   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    2.0280    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    1.4963    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0711    1.8090    1.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.6353   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1199    0.2860   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -0.5924   -2.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    0.8104   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.3774   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084    1.2350   -1.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3725    0.4847   -2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    0.2654    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.9104    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.5942    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.7599    0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0580    0.4129   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.5014   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    0.4326   -2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5707    0.5261   -1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3988    0.4607   -3.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    0.6923   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926    0.7655    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    0.9246    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0560    0.6695    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.8005    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.5797    0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817    2.2542    1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.7054    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.9940    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -4.0485    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -3.2351    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.5312    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -2.1728    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.5968    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.9552    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.0055    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3871   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.7094    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313    2.6240    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123    0.1996   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -0.9671   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -0.6886   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    0.3947   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    2.1500   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.4511   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.1375    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    1.3076   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    0.3006   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035    1.3792   -3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    0.7632   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045    0.9667    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411    1.4656    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1014    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    2.3861    0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    3.1596    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.5759    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -3.8568    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -5.2677    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -4.5128    1.3665 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40  2  1  0
 16  5  1  0
 39 19  1  0
 14  7  1  0
 32 21  1  0
 30 23  1  0
  3 42  1  0
  5 43  1  6
  8 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  6
 17 51  1  0
 18 52  1  0
 21 53  1  6
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  6
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 41 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Theaflavin	ChEBI
1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one	ChEBI
3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one	ChEBI
Theaflavine	ChEBI
TF	HMDB
Theaflavin	HMDB

Chemical Formula

C₂₉H₂₄O₁₂

Average Molecular Weight

564.4937

Monoisotopic Molecular Weight

564.126776232

IUPAC Name

3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-6-one

Traditional Name

theaflavin

CAS Registry Number

4670-05-7

SMILES

O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

InChI Key

IPMYMEWFZKHGAX-ZKSIBHASSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Benzopyran
Chromane
1-benzopyran
Tropolone
Tropone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Cyclic ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 11530986)

Cellular substructure

Membrane (HMDB: HMDB0005788)

Source

Exogenous

Exogenous (HMDB: HMDB0005788)

Food

Tea

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0005788)

Nut

Nuts (HMDB: HMDB0005788)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0005788)

Fruit

Berries (HMDB: HMDB0005788)

Pome

Apple (HMDB: HMDB0005788)

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)
German camomile (FooDB: FOOD00107)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1003.90 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	44.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.165 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.75	ALOGPS
logP	0.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	3.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.54 m³·mol⁻¹	ChemAxon
Polarizability	54.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	249.231	30932474
DeepCCS	[M+Na]+	223.264	30932474
AllCCS	[M+H]+	232.1	32859911
AllCCS	[M+H-H2O]+	230.4	32859911
AllCCS	[M+NH4]+	233.7	32859911
AllCCS	[M+Na]+	234.1	32859911
AllCCS	[M-H]-	232.4	32859911
AllCCS	[M+Na-2H]-	234.1	32859911
AllCCS	[M+HCOO]-	236.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theaflavin	O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	7613.2	Standard polar	33892256
Theaflavin	O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	4974.4	Standard non polar	33892256
Theaflavin	O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2	6083.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Theaflavin,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C12	5671.3	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5642.6	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5688.2	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5725.6	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O)=C12	5641.0	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #6	C[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC1=O	5615.6	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(=O)C(O)=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C2=C1	5658.5	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5638.7	Semi standard non polar	33892256
Theaflavin,1TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5686.5	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5575.0	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5586.1	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5530.1	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5492.1	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5553.7	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5503.3	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5563.2	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5630.8	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5571.6	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5533.0	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5596.0	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5616.7	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5554.6	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5609.7	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5629.7	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5585.6	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5630.0	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5567.4	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #26	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5542.5	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5570.8	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5528.9	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)=CC(=O)C(O)=C12	5579.8	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5644.6	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O[Si](C)(C)C)=C12	5519.9	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5531.6	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5491.0	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #33	C[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=CC1=O	5553.8	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5566.2	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5607.3	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5530.3	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O)=C12	5591.0	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #5	C[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC1=O	5564.3	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5617.2	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5569.9	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(=O)C(O)=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C2=C1	5627.7	Semi standard non polar	33892256
Theaflavin,2TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5533.4	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5397.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5395.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5437.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5415.5	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5467.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5461.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5434.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5484.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #17	C[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5411.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #18	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5434.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5426.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5445.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5403.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)=CC(=O)C(O)=C12	5441.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O[Si](C)(C)C)=C12	5381.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5396.4	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5363.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #25	C[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=CC1=O	5424.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)O2)C(O[Si](C)(C)C)=C1	5390.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5467.7	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5430.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5364.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5409.3	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5340.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5332.3	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5350.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #33	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5337.9	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #34	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)O2)C(O[Si](C)(C)C)=C1	5380.7	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5392.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5366.3	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5378.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5362.3	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5423.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5367.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5346.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5359.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5344.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5393.5	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5350.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5325.7	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5355.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5334.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5405.9	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5373.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5419.9	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5419.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5390.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5385.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5379.4	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5450.5	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5370.4	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5367.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5360.7	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5418.3	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5361.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5383.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5351.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5387.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5350.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5433.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5411.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #65	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5358.7	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5389.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #67	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5418.5	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #68	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5446.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #69	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5432.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5429.6	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5365.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5392.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #72	C[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5397.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #73	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5419.9	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #74	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5381.9	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #75	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5337.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5369.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5413.5	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5396.9	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #79	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5344.1	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5458.7	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #80	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C12	5370.3	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #81	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5329.8	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5385.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5357.0	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #84	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5387.2	Semi standard non polar	33892256
Theaflavin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5424.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5200.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5176.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #100	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5204.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #101	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5198.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #102	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5182.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #103	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5164.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #104	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5247.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #105	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5136.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #106	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5212.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5202.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #108	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5181.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #109	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5254.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5249.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #110	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5234.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #111	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5220.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #112	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5195.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #113	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5162.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #114	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5198.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #115	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5273.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #116	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5242.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #117	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5284.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #118	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5219.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #119	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5258.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5214.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #120	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5239.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #121	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5292.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #122	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5190.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #123	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5154.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #124	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5241.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5214.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #126	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5222.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5198.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5170.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5243.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5229.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5201.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5249.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)O2)C(O[Si](C)(C)C)=C1	5189.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5191.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5263.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5235.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5289.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5244.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5211.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5199.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5271.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5237.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5207.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5194.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5219.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5266.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5245.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5222.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5274.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5213.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5285.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5263.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)O2)C(O[Si](C)(C)C)=C1	5191.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5246.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5290.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5214.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5270.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5247.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5214.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5255.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #44	C[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5279.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #45	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5313.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #46	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C(O[Si](C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)=C1	5299.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)O2)C(O[Si](C)(C)C)=C1	5180.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5240.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5264.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5191.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5242.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5205.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #52	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C)=CC(=O)C(O[Si](C)(C)C)=C12	5266.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #53	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)O2)C(O[Si](C)(C)C)=C1	5213.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5275.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C3=C1)O2	5249.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C4=C3)O2)C(O[Si](C)(C)C)=C1	5250.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #57	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5203.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5165.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5143.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)O2)C(O[Si](C)(C)C)=C1	5251.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #60	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5121.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #61	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)O2)C(O[Si](C)(C)C)=C1	5187.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #62	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5160.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5136.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #64	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5114.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #65	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)O2)C(O[Si](C)(C)C)=C1	5186.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5182.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C)=C1	5165.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #68	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)O2)C(O[Si](C)(C)C)=C1	5219.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #69	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5139.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5263.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5218.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #71	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C=C34)O2)C(O[Si](C)(C)C)=C1	5195.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #72	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5241.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5210.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #74	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5189.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #75	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5252.9	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5167.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O)=C(O[Si](C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5147.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #78	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5213.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #79	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5119.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5222.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #80	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5190.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #81	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5171.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #82	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5163.8	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O)C3=C1)O2	5144.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #84	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5210.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #85	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5110.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5192.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5170.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #88	C[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5162.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #89	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	5228.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O[Si](C)(C)C)C4=C3)OC2=C1	5202.3	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O[Si](C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C[C@H]4O[Si](C)(C)C)C=C13)O2	5206.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #91	C[Si](C)(C)OC1=CC2=C(C[C@@H](O[Si](C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C)=C1	5195.6	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5274.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #93	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5227.1	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #94	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5212.0	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #95	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5288.2	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #96	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C)=C4C(O)=C(O[Si](C)(C)C)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5191.5	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #97	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5169.4	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #98	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O[Si](C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C)C=C34)OC2=C1	5247.7	Semi standard non polar	33892256
Theaflavin,4TMS,isomer #99	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	5143.4	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C12	5888.0	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5868.5	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	5886.8	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	5944.8	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O)=C12	5896.3	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC1=O	5852.3	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(=O)C(O)=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C2=C1	5870.2	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5865.4	Semi standard non polar	33892256
Theaflavin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	5884.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	6034.7	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	6038.6	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	6005.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C=C13)O2	5976.0	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C6C[C@H]5O)C4=C3)OC2=C1	6003.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C[C@H]4O)C3=C1)O2	5974.4	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(O)=C(O)C3=C(O)C(=O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C(C)(C)C)C=C13)O2	6012.9	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	6077.9	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	6044.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	6006.0	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	6029.2	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)OC2=C1	6050.0	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C6C[C@H]5O)C=C34)OC2=C1	6004.5	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C(C)(C)C)C=C34)OC2=C1	6038.5	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O[Si](C)(C)C(C)(C)C)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	6076.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O[Si](C)(C)C(C)(C)C)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	6037.0	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C(C)(C)C)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	6075.2	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	6043.7	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=C1	6028.3	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O[Si](C)(C)C(C)(C)C)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	6044.7	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O[Si](C)(C)C(C)(C)C)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	6005.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C(C)(C)C)=CC(=O)C(O)=C12	6040.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(O)C(=O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C=C2C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=C1	6091.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C12	6018.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	6004.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	5975.4	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)=CC1=O	6005.0	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O)C3=C1)O2	6020.4	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)OC2=C1	6036.7	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C4=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5990.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O[Si](C)(C)C(C)(C)C)C2=CC([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O)=CC(=O)C(O)=C12	6056.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C(C)(C)C)C2=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2O)=CC1=O	6019.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(=O)C(O)=C4C(O)=C(O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O[Si](C)(C)C(C)(C)C)C4=C3)OC2=C1	6054.1	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](O)[C@@H](C1=CC(=O)C(O)=C3C(O)=C(O)C=C([C@H]4OC5=CC(O)=CC(O)=C5C[C@H]4O[Si](C)(C)C(C)(C)C)C3=C1)O2	6029.5	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(=O)C(O)=C2C(O)=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3O[Si](C)(C)C(C)(C)C)C2=C1	6053.8	Semi standard non polar	33892256
Theaflavin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](O)[C@@H](C3=CC(O)=C(O)C4=C(O)C(=O)C=C([C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5O)C=C34)O2)C(O[Si](C)(C)C(C)(C)C)=C1	5990.0	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 - Theaflavin GC-MS ("Theaflavin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theaflavin GC-MS (TMS_2_15) - 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 - Theaflavin 10V, Positive-QTOF	splash10-014s-0400090000-7757333be2724a034248	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 20V, Positive-QTOF	splash10-000i-0901040000-a387cc71894fdd3a9dfb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 40V, Positive-QTOF	splash10-00di-1901110000-e809cc879991e75b5625	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 10V, Negative-QTOF	splash10-03di-0000090000-660f0de017d92f6302ec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 20V, Negative-QTOF	splash10-002r-0302590000-645ebf3495cdef4608ae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 40V, Negative-QTOF	splash10-004i-1900020000-5953f1db2f7acae49e00	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 10V, Negative-QTOF	splash10-03di-0000090000-555ac8796d0abe599446	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 20V, Negative-QTOF	splash10-03ds-0400090000-b5789e1693c5e3a50fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 40V, Negative-QTOF	splash10-0uk9-0943360000-c4dd0e0544e1bcff78c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 10V, Positive-QTOF	splash10-014i-0000090000-6b3bc170901de2dad543	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 20V, Positive-QTOF	splash10-014j-0202490000-0bfead3ed79bd806ae90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavin 40V, Positive-QTOF	splash10-0002-0509330000-07f9b4437a1a482f1d41	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 133	11530986	details

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

Not Available

KNApSAcK ID

C00009348

Chemspider ID

102754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Theaflavin

METLIN ID

Not Available

PubChem Compound

114777

PDB ID

Not Available

ChEBI ID

136609

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1667571

References

Synthesis Reference

Tanaka, Takashi; Betsumiya, Yayoi; Mine, Chie; Kouno, Isao. Theanaphthoquinone, a novel pigment oxidatively derived from theaflavin during tea-fermentation. Chemical Communications (Cambridge) (2000), (15), 1365-1366.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Theaflavin (HMDB0005788)

MOL for HMDB0005788 (Theaflavin)

3D MOL for HMDB0005788 (Theaflavin)

3D SDF for HMDB0005788 (Theaflavin)

3D-SDF for HMDB0005788 (Theaflavin)

PDB for HMDB0005788 (Theaflavin)

3D PDB for HMDB0005788 (Theaflavin)

SMILES for HMDB0005788 (Theaflavin)

INCHI for HMDB0005788 (Theaflavin)

Structure for HMDB0005788 (Theaflavin)

3D Structure for HMDB0005788 (Theaflavin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra