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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:20:46 UTC

Update Date

2022-03-07 02:56:21 UTC

HMDB ID

HMDB0039809

Secondary Accession Numbers

HMDB39809

Metabolite Identification

Common Name

Theadibenzotropolone A

Description

Theadibenzotropolone A 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. Theadibenzotropolone A has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theadibenzotropolone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theadibenzotropolone A.

Structure

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


  Mrv0541 05061311252D          

 71 80  0  0  0  0            999 V2000
    5.8253    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -3.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789    2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    2.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734    3.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    3.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   -0.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  2  0  0  0  0
 16  3  1  0  0  0  0
 17  2  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  6  2  0  0  0  0
 19  9  1  0  0  0  0
 20  7  2  0  0  0  0
 20 10  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23 11  2  0  0  0  0
 23 21  1  0  0  0  0
 24 12  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  5  1  0  0  0  0
 28 25  2  0  0  0  0
 29  6  1  0  0  0  0
 29 26  2  0  0  0  0
 30  7  1  0  0  0  0
 30 27  2  0  0  0  0
 31  3  2  0  0  0  0
 32  4  2  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37  8  2  0  0  0  0
 37 25  1  0  0  0  0
 38  9  2  0  0  0  0
 38 26  1  0  0  0  0
 39 10  2  0  0  0  0
 39 27  1  0  0  0  0
 40 15  1  0  0  0  0
 41 21  2  0  0  0  0
 42 22  2  0  0  0  0
 43 31  1  0  0  0  0
 43 41  1  0  0  0  0
 44 32  1  0  0  0  0
 44 42  1  0  0  0  0
 45 33  2  0  0  0  0
 45 41  1  0  0  0  0
 46 34  2  0  0  0  0
 46 42  1  0  0  0  0
 47 16  1  0  0  0  0
 47 40  1  0  0  0  0
 48 23  1  0  0  0  0
 48 35  1  0  0  0  0
 49 24  1  0  0  0  0
 49 36  1  0  0  0  0
 50 17  1  0  0  0  0
 51 18  1  0  0  0  0
 52 19  1  0  0  0  0
 53 20  1  0  0  0  0
 54 28  1  0  0  0  0
 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
 59 33  1  0  0  0  0
 60 34  1  0  0  0  0
 61 35  1  0  0  0  0
 62 36  1  0  0  0  0
 63 43  2  0  0  0  0
 64 44  2  0  0  0  0
 65 45  1  0  0  0  0
 66 46  1  0  0  0  0
 67 50  2  0  0  0  0
 68 39  1  0  0  0  0
 68 47  1  0  0  0  0
 69 37  1  0  0  0  0
 69 48  1  0  0  0  0
 70 38  1  0  0  0  0
 70 49  1  0  0  0  0
 71 40  1  0  0  0  0
 71 50  1  0  0  0  0
M  END

HMDB0039809
     RDKit          3D
Theadibenzotropolone A
109118  0  0  0  0  0  0  0  0999 V2000
    2.1321   -0.3608   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -0.7854   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.1993    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.1770   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -2.6116   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -3.1164    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -4.4837    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3490   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -5.0623    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.2361    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -4.8173    3.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -2.8739    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.2836    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.9306    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.3258    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.3235   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.5050   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.1607   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -1.2935   -4.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.6869   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -2.6579   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -1.2755   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803   -1.6469   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478   -2.3599   -3.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.2928   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9898   -1.6691   -1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3699   -0.5851    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.1954    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    0.5747    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.9155    1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142    2.7268    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    3.5930   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    4.4016   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    5.2628   -2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    4.3281   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4705    3.4687    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7902    3.4268    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    2.6614    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8902    1.7676    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588    0.7719    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763   -0.4562    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.5518   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.1448   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.8309    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.3179    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -1.7336    2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -1.8890    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -2.0217    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -2.8404    2.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -1.4936    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -1.8356    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   -2.5874    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -1.4094    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7434    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -0.6521   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.2819   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.5323   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281    1.8083   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    2.6822   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    3.5247    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    4.4145    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    5.2744    1.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    4.4110   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304    3.5725   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    3.5704   -1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372    2.7065   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    1.8153   -2.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    0.8182   -3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    1.2058   -4.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.7412    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.3661   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.7812   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -3.2058   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.7497   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -5.0163   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -6.1234    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -4.3024    4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -2.2368    3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.6761    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -0.0877   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -1.7428   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9127   -2.6160   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7072   -1.4098   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1161   -0.3034    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68107  1  0
 69108  1  0
 71109  1  0
M  END


  Mrv0541 05061311252D          

 71 80  0  0  0  0            999 V2000
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 71 40  1  0  0  0  0
 71 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039809

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2O)C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h1-12,35-36,40,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64)

> <INCHI_KEY>
LEZCABNDEPYEFZ-UHFFFAOYSA-N

> <FORMULA>
C50H38O21

> <MOLECULAR_WEIGHT>
974.8241

> <EXACT_MASS>
974.190558278

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
96.41104593941105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.830454089

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.202103555863744

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.639271570838116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4834395599316403

> <JCHEM_POLAR_SURFACE_AREA>
371.3500000000001

> <JCHEM_REFRACTIVITY>
247.82110000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039809
     RDKit          3D
Theadibenzotropolone A
109118  0  0  0  0  0  0  0  0999 V2000
    2.1321   -0.3608   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -0.7854   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.1993    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.1770   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -2.6116   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -3.1164    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -4.4837    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3490   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -5.0623    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.2361    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -4.8173    3.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -2.8739    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.2836    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.9306    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5520   -0.3235   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.5050   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.1607   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9063   -2.6579   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -1.2755   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803   -1.6469   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478   -2.3599   -3.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5403    2.6614    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2372    3.5704   -1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4891    1.2058   -4.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5212   -0.3661   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6464   -5.0163   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -6.1234    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -4.3024    4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -2.2368    3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.6761    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3345    1.1589    3.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822   -0.9543    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    0.3966    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -1.3860    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.7247    4.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543   -2.9109    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006   -2.2897    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211   -0.3690   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.2044   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    3.5409    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    5.0500    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    5.0863    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9894    4.1970   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3224    1.4053   -2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    2.4736   -3.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -0.1075   -3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    2.0838   -4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.3845   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.874   1.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.291   2.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.011  -4.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.048  -5.778   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.056  -2.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.133  -4.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.290   3.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.652  -1.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.690  -1.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.338   1.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.510  -4.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.571  -5.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.741   2.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.243   2.205   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.604  -2.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.650  -3.141   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.058  -3.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.088  -4.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.520   3.812   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.836   4.805   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.198   0.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.103  -1.867   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.173  -2.911   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.253  -0.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.287   4.019   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.854   4.582   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.335   5.148   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.776  -0.274   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.697   0.733   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.462  -5.597   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.531  -6.753   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.560  -4.024   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.565  -4.804   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.248   4.679   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.884   5.934   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.246   1.519   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.739   6.117   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.881   6.619   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.736  -1.478   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      12.649  -0.396   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
CONECT    1   16   21                                                       
CONECT    2   17   22                                                       
CONECT    3   16   31                                                       
CONECT    4   17   32                                                       
CONECT    5   18   28                                                       
CONECT    6   19   29                                                       
CONECT    7   20   30                                                       
CONECT    8   18   37                                                       
CONECT    9   19   38                                                       
CONECT   10   20   39                                                       
CONECT   11   23   33                                                       
CONECT   12   24   34                                                       
CONECT   13   25   35                                                       
CONECT   14   26   36                                                       
CONECT   15   27   40                                                       
CONECT   16    1    3   47                                                  
CONECT   17    2    4   50                                                  
CONECT   18    5    8   51                                                  
CONECT   19    6    9   52                                                  
CONECT   20    7   10   53                                                  
CONECT   21    1   23   41                                                  
CONECT   22    2   24   42                                                  
CONECT   23   11   21   48                                                  
CONECT   24   12   22   49                                                  
CONECT   25   13   28   37                                                  
CONECT   26   14   29   38                                                  
CONECT   27   15   30   39                                                  
CONECT   28    5   25   54                                                  
CONECT   29    6   26   55                                                  
CONECT   30    7   27   56                                                  
CONECT   31    3   43   57                                                  
CONECT   32    4   44   58                                                  
CONECT   33   11   45   59                                                  
CONECT   34   12   46   60                                                  
CONECT   35   13   48   61                                                  
CONECT   36   14   49   62                                                  
CONECT   37    8   25   69                                                  
CONECT   38    9   26   70                                                  
CONECT   39   10   27   68                                                  
CONECT   40   15   47   71                                                  
CONECT   41   21   43   45                                                  
CONECT   42   22   44   46                                                  
CONECT   43   31   41   63                                                  
CONECT   44   32   42   64                                                  
CONECT   45   33   41   65                                                  
CONECT   46   34   42   66                                                  
CONECT   47   16   40   68                                                  
CONECT   48   23   35   69                                                  
CONECT   49   24   36   70                                                  
CONECT   50   17   67   71                                                  
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46                                                            
CONECT   67   50                                                            
CONECT   68   39   47                                                       
CONECT   69   37   48                                                       
CONECT   70   38   49                                                       
CONECT   71   40   50                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  160    0
END

COMPND    HMDB0039809
HETATM    1  O1  UNL     1       2.132  -0.361  -1.416  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.140  -0.785  -0.225  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.908  -1.199   0.252  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.294  -1.177  -0.493  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.765  -2.612  -0.692  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.471  -3.116   0.510  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.618  -4.484   0.626  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.122  -5.349  -0.365  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.259  -5.062   1.717  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.753  -4.236   2.697  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.395  -4.817   3.791  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.597  -2.874   2.566  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.962  -2.284   1.487  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.808  -0.931   1.357  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.363  -0.326   0.126  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.552  -0.323  -0.758  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.392  -0.505  -2.115  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.269  -1.161  -2.990  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.839  -1.293  -4.294  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.506  -1.687  -2.700  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.906  -2.658  -3.410  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.382  -1.276  -1.710  1.00  0.00           C  
HETATM   23  C16 UNL     1      -6.680  -1.647  -1.972  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.948  -2.360  -3.133  1.00  0.00           O  
HETATM   25  C17 UNL     1      -7.658  -1.293  -1.069  1.00  0.00           C  
HETATM   26  O9  UNL     1      -8.990  -1.669  -1.329  1.00  0.00           O  
HETATM   27  C18 UNL     1      -7.370  -0.585   0.076  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.053  -0.195   0.364  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.717   0.575   1.557  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.270   1.915   1.264  1.00  0.00           O  
HETATM   31  C21 UNL     1      -6.214   2.727   0.647  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.897   3.593  -0.391  1.00  0.00           C  
HETATM   33  C23 UNL     1      -6.824   4.402  -1.012  1.00  0.00           C  
HETATM   34  O11 UNL     1      -6.463   5.263  -2.056  1.00  0.00           O  
HETATM   35  C24 UNL     1      -8.126   4.328  -0.561  1.00  0.00           C  
HETATM   36  C25 UNL     1      -8.471   3.469   0.477  1.00  0.00           C  
HETATM   37  O12 UNL     1      -9.790   3.427   0.900  1.00  0.00           O  
HETATM   38  C26 UNL     1      -7.540   2.661   1.096  1.00  0.00           C  
HETATM   39  C27 UNL     1      -7.890   1.768   2.201  1.00  0.00           C  
HETATM   40  C28 UNL     1      -6.859   0.772   2.527  1.00  0.00           C  
HETATM   41  O13 UNL     1      -7.376  -0.456   2.965  1.00  0.00           O  
HETATM   42  C29 UNL     1      -5.077  -0.552  -0.541  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.817  -0.145  -0.151  1.00  0.00           C  
HETATM   44  C31 UNL     1       3.360  -0.831   0.571  1.00  0.00           C  
HETATM   45  C32 UNL     1       3.285  -1.318   1.852  1.00  0.00           C  
HETATM   46  C33 UNL     1       4.301  -1.734   2.675  1.00  0.00           C  
HETATM   47  O14 UNL     1       4.042  -1.889   4.018  1.00  0.00           O  
HETATM   48  C34 UNL     1       5.596  -2.022   2.294  1.00  0.00           C  
HETATM   49  O15 UNL     1       6.245  -2.840   2.982  1.00  0.00           O  
HETATM   50  C35 UNL     1       6.272  -1.494   1.209  1.00  0.00           C  
HETATM   51  C36 UNL     1       7.607  -1.836   1.300  1.00  0.00           C  
HETATM   52  O16 UNL     1       8.048  -2.587   2.360  1.00  0.00           O  
HETATM   53  C37 UNL     1       8.448  -1.409   0.324  1.00  0.00           C  
HETATM   54  O17 UNL     1       9.794  -1.743   0.397  1.00  0.00           O  
HETATM   55  C38 UNL     1       7.982  -0.652  -0.735  1.00  0.00           C  
HETATM   56  C39 UNL     1       6.637  -0.282  -0.867  1.00  0.00           C  
HETATM   57  C40 UNL     1       6.212   0.532  -2.011  1.00  0.00           C  
HETATM   58  O18 UNL     1       5.828   1.808  -1.458  1.00  0.00           O  
HETATM   59  C41 UNL     1       6.810   2.682  -1.034  1.00  0.00           C  
HETATM   60  C42 UNL     1       6.561   3.525   0.016  1.00  0.00           C  
HETATM   61  C43 UNL     1       7.547   4.415   0.461  1.00  0.00           C  
HETATM   62  O19 UNL     1       7.322   5.274   1.517  1.00  0.00           O  
HETATM   63  C44 UNL     1       8.772   4.411  -0.196  1.00  0.00           C  
HETATM   64  C45 UNL     1       9.030   3.573  -1.247  1.00  0.00           C  
HETATM   65  O20 UNL     1      10.237   3.570  -1.892  1.00  0.00           O  
HETATM   66  C46 UNL     1       8.037   2.707  -1.662  1.00  0.00           C  
HETATM   67  C47 UNL     1       8.263   1.815  -2.794  1.00  0.00           C  
HETATM   68  C48 UNL     1       7.235   0.818  -3.032  1.00  0.00           C  
HETATM   69  O21 UNL     1       6.489   1.206  -4.201  1.00  0.00           O  
HETATM   70  C49 UNL     1       5.828  -0.741   0.149  1.00  0.00           C  
HETATM   71  C50 UNL     1       4.521  -0.366  -0.048  1.00  0.00           C  
HETATM   72  H1  UNL     1      -0.031  -0.781  -1.474  1.00  0.00           H  
HETATM   73  H2  UNL     1       0.183  -3.206  -0.804  1.00  0.00           H  
HETATM   74  H3  UNL     1      -1.327  -2.750  -1.625  1.00  0.00           H  
HETATM   75  H4  UNL     1      -0.646  -5.016  -1.190  1.00  0.00           H  
HETATM   76  H5  UNL     1      -2.346  -6.123   1.757  1.00  0.00           H  
HETATM   77  H6  UNL     1      -3.787  -4.302   4.557  1.00  0.00           H  
HETATM   78  H7  UNL     1      -2.987  -2.237   3.339  1.00  0.00           H  
HETATM   79  H8  UNL     1      -0.982   0.676   0.305  1.00  0.00           H  
HETATM   80  H9  UNL     1      -1.502  -0.088  -2.521  1.00  0.00           H  
HETATM   81  H10 UNL     1      -3.381  -1.743  -5.004  1.00  0.00           H  
HETATM   82  H11 UNL     1      -7.913  -2.616  -3.295  1.00  0.00           H  
HETATM   83  H12 UNL     1      -9.707  -1.410  -0.665  1.00  0.00           H  
HETATM   84  H13 UNL     1      -8.116  -0.303   0.792  1.00  0.00           H  
HETATM   85  H14 UNL     1      -4.950   0.038   2.206  1.00  0.00           H  
HETATM   86  H15 UNL     1      -4.869   3.660  -0.756  1.00  0.00           H  
HETATM   87  H16 UNL     1      -6.171   6.210  -1.808  1.00  0.00           H  
HETATM   88  H17 UNL     1      -8.862   4.959  -1.040  1.00  0.00           H  
HETATM   89  H18 UNL     1     -10.180   2.875   1.619  1.00  0.00           H  
HETATM   90  H19 UNL     1      -8.937   1.373   2.128  1.00  0.00           H  
HETATM   91  H20 UNL     1      -7.995   2.473   3.105  1.00  0.00           H  
HETATM   92  H21 UNL     1      -6.335   1.159   3.473  1.00  0.00           H  
HETATM   93  H22 UNL     1      -6.682  -0.954   3.494  1.00  0.00           H  
HETATM   94  H23 UNL     1      -3.743   0.397   0.773  1.00  0.00           H  
HETATM   95  H24 UNL     1       2.302  -1.386   2.272  1.00  0.00           H  
HETATM   96  H25 UNL     1       3.164  -1.725   4.467  1.00  0.00           H  
HETATM   97  H26 UNL     1       8.954  -2.911   2.571  1.00  0.00           H  
HETATM   98  H27 UNL     1      10.201  -2.290   1.134  1.00  0.00           H  
HETATM   99  H28 UNL     1       8.721  -0.369  -1.461  1.00  0.00           H  
HETATM  100  H29 UNL     1       5.237   0.204  -2.458  1.00  0.00           H  
HETATM  101  H30 UNL     1       5.622   3.541   0.533  1.00  0.00           H  
HETATM  102  H31 UNL     1       7.512   5.050   2.487  1.00  0.00           H  
HETATM  103  H32 UNL     1       9.544   5.086   0.130  1.00  0.00           H  
HETATM  104  H33 UNL     1      10.989   4.197  -1.609  1.00  0.00           H  
HETATM  105  H34 UNL     1       9.322   1.405  -2.794  1.00  0.00           H  
HETATM  106  H35 UNL     1       8.313   2.474  -3.753  1.00  0.00           H  
HETATM  107  H36 UNL     1       7.759  -0.108  -3.415  1.00  0.00           H  
HETATM  108  H37 UNL     1       6.049   2.084  -4.002  1.00  0.00           H  
HETATM  109  H38 UNL     1       4.372   0.384  -0.778  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   15   72
CONECT    5    6   73   74
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   75
CONECT    9   10   10   76
CONECT   10   11   12
CONECT   11   77
CONECT   12   13   13   78
CONECT   13   14
CONECT   14   15
CONECT   15   16   79
CONECT   16   17   43   43
CONECT   17   18   18   80
CONECT   18   19   20
CONECT   19   81
CONECT   20   21   21   22
CONECT   22   23   23   42
CONECT   23   24   25
CONECT   24   82
CONECT   25   26   27   27
CONECT   26   83
CONECT   27   28   84
CONECT   28   29   42   42
CONECT   29   30   40   85
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   86
CONECT   33   34   35   35
CONECT   34   87
CONECT   35   36   88
CONECT   36   37   38   38
CONECT   37   89
CONECT   38   39
CONECT   39   40   90   91
CONECT   40   41   92
CONECT   41   93
CONECT   42   43
CONECT   43   94
CONECT   44   45   71   71
CONECT   45   46   46   95
CONECT   46   47   48
CONECT   47   96
CONECT   48   49   49   50
CONECT   50   51   51   70
CONECT   51   52   53
CONECT   52   97
CONECT   53   54   55   55
CONECT   54   98
CONECT   55   56   99
CONECT   56   57   70   70
CONECT   57   58   68  100
CONECT   58   59
CONECT   59   60   60   66
CONECT   60   61  101
CONECT   61   62   63   63
CONECT   62  102
CONECT   63   64  103
CONECT   64   65   66   66
CONECT   65  104
CONECT   66   67
CONECT   67   68  105  106
CONECT   68   69  107
CONECT   69  108
CONECT   70   71
CONECT   71  109
END

HMDB0039809
     RDKit          3D
Theadibenzotropolone A
109118  0  0  0  0  0  0  0  0999 V2000
    2.1321   -0.3608   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -0.7854   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.1993    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.1770   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -2.6116   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -3.1164    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -4.4837    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -5.3490   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -5.0623    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.2361    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -4.8173    3.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -2.8739    2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -2.2836    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.9306    1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -0.3258    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -0.3235   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.5050   -2.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.1607   -2.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -1.2935   -4.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.6869   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -2.6579   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -1.2755   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803   -1.6469   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9478   -2.3599   -3.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -1.2928   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9898   -1.6691   -1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3699   -0.5851    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.1954    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    0.5747    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    1.9155    1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142    2.7268    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    3.5930   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    4.4016   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    5.2628   -2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    4.3281   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4705    3.4687    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7902    3.4268    0.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    2.6614    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8902    1.7676    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588    0.7719    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763   -0.4562    2.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -0.5518   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -0.1448   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.8309    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.3179    1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -1.7336    2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -1.8890    4.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -2.0217    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -2.8404    2.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -1.4936    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -1.8356    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   -2.5874    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484   -1.4094    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7434    0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -0.6521   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.2819   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    0.5323   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281    1.8083   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    2.6822   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    3.5247    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    4.4145    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    5.2744    1.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    4.4110   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304    3.5725   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    3.5704   -1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372    2.7065   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    1.8153   -2.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    0.8182   -3.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    1.2058   -4.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -0.7412    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.3661   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -0.7812   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -3.2058   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.7497   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -5.0163   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -6.1234    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -4.3024    4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -2.2368    3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.6761    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -0.0877   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -1.7428   -5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9127   -2.6160   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7072   -1.4098   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1161   -0.3034    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    0.0376    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    3.6598   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    6.2101   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8615    4.9587   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1802    2.8748    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9368    1.3734    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9947    2.4726    3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    1.1589    3.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822   -0.9543    3.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    0.3966    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -1.3860    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.7247    4.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543   -2.9109    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006   -2.2897    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7211   -0.3690   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    0.2044   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    3.5409    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    5.0500    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    5.0863    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9894    4.1970   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3224    1.4053   -2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    2.4736   -3.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -0.1075   -3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    2.0838   -4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.3845   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  7  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid	HMDB

Chemical Formula

C₅₀H₃₈O₂₁

Average Molecular Weight

974.8241

Monoisotopic Molecular Weight

974.190558278

IUPAC Name

5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate

Traditional Name

5,7-dihydroxy-2-[1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylate

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2O)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h1-12,35-36,40,47-49,51-56,59-62,65-66H,13-15H2,(H,57,63)(H,58,64)

InChI Key

LEZCABNDEPYEFZ-UHFFFAOYSA-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
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Benzopyran
Chromane
1-benzopyran
Tropolone
Tropone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039809)
Cell membrane (HMDB: HMDB0039809)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039809)

Source

Exogenous

Exogenous (HMDB: HMDB0039809)

Food

Food (HMDB: HMDB0039809)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039809)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039809)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.74	ALOGPS
logP	5.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	371.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	247.82 m³·mol⁻¹	ChemAxon
Polarizability	96.41 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	289.546	30932474
DeepCCS	[M-H]-	287.823	30932474
DeepCCS	[M-2H]-	321.856	30932474
DeepCCS	[M+Na]+	295.875	30932474
AllCCS	[M+H]+	289.0	32859911
AllCCS	[M+H-H2O]+	289.4	32859911
AllCCS	[M+NH4]+	288.6	32859911
AllCCS	[M+Na]+	288.4	32859911
AllCCS	[M-H]-	278.9	32859911
AllCCS	[M+Na-2H]-	283.7	32859911
AllCCS	[M+HCOO]-	289.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.46 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6946 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	122.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2734.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	122.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	119.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	138.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	758.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	565.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1229.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	759.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1927.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	422.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	650.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	453.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 10V, Positive-QTOF	splash10-0a70-0400120019-3801cf40444fadab57af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 20V, Positive-QTOF	splash10-000i-0901120123-cd9ea8e1bdc3a019aee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 40V, Positive-QTOF	splash10-05g0-0911010143-713babfa752db3a986da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 10V, Negative-QTOF	splash10-00di-0100110009-25552ffb20bb3802fcb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 20V, Negative-QTOF	splash10-000i-0300311179-cc7838ab170be052d318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 40V, Negative-QTOF	splash10-004i-0900200002-39ae8be356a9a19d4d41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 10V, Positive-QTOF	splash10-004i-0000000009-006b4c85e7f781563a70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 20V, Positive-QTOF	splash10-0570-0200020079-b4e34b6c143c37ef1804	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 40V, Positive-QTOF	splash10-0a4r-0502120195-f54d71e9b4e382028072	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 10V, Negative-QTOF	splash10-00di-0000000009-1594c5c3aecb82b01f00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 20V, Negative-QTOF	splash10-05g1-0400010019-fdd2b96cc60f8a95f3a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theadibenzotropolone A 40V, Negative-QTOF	splash10-0uxr-0432200129-96a4a211ad7ed07daa86	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019459

KNApSAcK ID

C00013290

Chemspider ID

35014879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85433835

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Theadibenzotropolone A (HMDB0039809)

MOL for HMDB0039809 (Theadibenzotropolone A)

3D MOL for HMDB0039809 (Theadibenzotropolone A)

3D SDF for HMDB0039809 (Theadibenzotropolone A)

3D-SDF for HMDB0039809 (Theadibenzotropolone A)

PDB for HMDB0039809 (Theadibenzotropolone A)

3D PDB for HMDB0039809 (Theadibenzotropolone A)

SMILES for HMDB0039809 (Theadibenzotropolone A)

INCHI for HMDB0039809 (Theadibenzotropolone A)

Structure for HMDB0039809 (Theadibenzotropolone A)

3D Structure for HMDB0039809 (Theadibenzotropolone A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra