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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:19 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031899

Secondary Accession Numbers

HMDB31899

Metabolite Identification

Common Name

Theacitrin C

Description

Theacitrin C belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Based on a literature review very few articles have been published on Theacitrin C.

Structure

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


  Mrv0541 05061306132D          

 66 74  0  0  0  0            999 V2000
   -0.8590    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    3.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    4.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    3.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    2.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    2.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -2.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -0.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -3.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -2.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -5.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -3.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 38  2  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 49  2  0  0  0  0
 46 47  1  0  0  0  0
 46 52  2  0  0  0  0
 47 48  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
 57 63  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 66  1  0  0  0  0
 61 62  1  0  0  0  0
 61 65  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
M  END

HMDB0031899
     RDKit          3D
Theacitrin C
 98106  0  0  0  0  0  0  0  0999 V2000
   -0.4118   -6.2563    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -5.0159    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -4.1875   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -4.7328   -2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.9001   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -2.1066    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -1.6473    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -2.8433   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.8902   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017   -3.5629   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -3.5769   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204   -4.2621   -2.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -2.8923   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772   -2.2066    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653   -1.5216    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -2.2114    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.5216    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.8510    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    0.3448    0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.5951    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.7583    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    2.7926    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    2.6208   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    3.6962   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768    3.5174   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    4.9559   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    6.0772   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    5.1155    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.3731    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    4.0424    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -3.0503    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -4.3266    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -5.1209    2.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -2.1176    2.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -2.2799    4.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.0219    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.2521    2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.0658    2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.6620    3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.1095    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.2634    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    0.5511   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.3310   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.2976   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -1.4659   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.3359   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -2.4509   -4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -0.0980   -4.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    1.0652   -3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    2.2848   -3.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.9500   -2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    2.0826   -2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    1.6514   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.4784    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    2.4708    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    3.5206    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    2.2911    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    1.1498    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.9779    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138   -0.2015    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    1.9839    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.8844    3.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    3.1586    2.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318    4.1649    3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.2945    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.3550    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -4.8255   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.2977   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.1514   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -4.1086   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694   -5.2294   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1210   -2.8733   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1752   -1.5167    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -0.7063    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.1743    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.5357    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    1.6172   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    2.6439   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    6.0152   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    7.1579    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    4.1512    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -5.1919    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.2816    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.5496    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.0772   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.4149   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   -2.9683   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.0428   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    3.1326   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    2.9539   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.3043   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.6083   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    0.3374    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306132D          

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M  END
> <DATABASE_ID>
HMDB0031899

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C2(O)C1C1(C=C(O)C(=O)C(O)=C1C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H32O22/c45-15-5-20(47)17-9-29(65-41(60)13-1-22(49)33(55)23(50)2-13)37(63-27(17)7-15)19-11-31(54)44(62)38(19)43(12-26(53)35(57)36(58)32(43)39(44)59)40-30(10-18-21(48)6-16(46)8-28(18)64-40)66-42(61)14-3-24(51)34(56)25(52)4-14/h1-8,11-12,29-30,37-38,40,45-53,55-56,58,62H,9-10H2

> <INCHI_KEY>
QEYQVVWKYDOOSW-UHFFFAOYSA-N

> <FORMULA>
C44H32O22

> <MOLECULAR_WEIGHT>
912.7117

> <EXACT_MASS>
912.138522708

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
82.54807799635316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3aH,3bH,6H,8H,8aH-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.306139588333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.816205448335191

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.923968045859558

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159659387366212

> <JCHEM_POLAR_SURFACE_AREA>
385.26000000000005

> <JCHEM_REFRACTIVITY>
219.8867

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-3aH-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031899
     RDKit          3D
Theacitrin C
 98106  0  0  0  0  0  0  0  0999 V2000
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    3.4963    3.5206    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2424    1.1498    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.9779    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138   -0.2015    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3512    1.8844    3.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9318    4.1649    3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.2945    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.3550    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -4.8255   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.2977   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9179   -0.7063    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0362    6.0152   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3993    4.1512    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -5.1919    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.2816    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.5496    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.0772   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.4149   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   -2.9683   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.0428   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    3.1326   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    2.9539   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.3043   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.6083   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    0.3374    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259   -0.3226    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9704    1.1050    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    4.0586    3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    4.2194    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -2.2156    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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      -1.603   6.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.196   4.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.293   4.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.376   5.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.969   6.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.521   7.369   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.677   4.327   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.093   6.664   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.928   8.855   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.866   5.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.273   3.619   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.190   2.524   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.949   6.199   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.698   2.905   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.388   1.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.011   0.345   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.489  -0.045   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.589   1.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.875   2.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.964   1.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.566  -0.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.078  -0.744   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.777   3.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.655  -1.434   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.363   0.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.903   0.553   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.673   1.885   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.903   3.217   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.363   3.217   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.593   1.885   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.033   4.661   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.213   1.885   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.673   4.552   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.886  -0.912   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.131  -1.818   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.373  -0.912   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.638  -1.818   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.108  -3.284   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.645  -3.284   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.546  -4.531   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.227  -2.899   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.836  -1.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.935  -2.512   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.423  -1.783   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.734  -2.597   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.734  -4.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.423  -4.871   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.935  -4.060   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.068  -1.827   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.401  -2.597   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.401  -4.137   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.068  -4.907   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.735  -1.827   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.068  -6.447   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.275  -4.820   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.286  -6.360   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.625  -7.120   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.958  -7.140   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.953  -6.340   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.293  -7.100   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.304  -8.640   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.976  -9.420   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.637  -8.660   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.988 -10.960   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.643  -9.400   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.620  -6.320   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    2                                                            
CONECT    8    1                                                            
CONECT    9    6                                                            
CONECT   10    4   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   14   18                                                  
CONECT   13   10                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   12   17   25                                                  
CONECT   19   15   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   16   21                                                       
CONECT   23   19                                                            
CONECT   24   21                                                            
CONECT   25   18   26   30   34                                             
CONECT   26   25   27   36                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   25   29                                                       
CONECT   31   29                                                            
CONECT   32   27                                                            
CONECT   33   28                                                            
CONECT   34   25   35   37                                                  
CONECT   35   34   36   39   41                                             
CONECT   36   26   35   42                                                  
CONECT   37   34   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   35   38   40                                                  
CONECT   40   39                                                            
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   43   47   55                                                  
CONECT   49   45   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   46   51   54                                                  
CONECT   53   50                                                            
CONECT   54   52                                                            
CONECT   55   48   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56   59   63                                                  
CONECT   58   56                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   57   62                                                       
CONECT   64   62                                                            
CONECT   65   61                                                            
CONECT   66   60                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

COMPND    HMDB0031899
HETATM    1  O1  UNL     1      -0.412  -6.256   0.347  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.508  -5.016   0.422  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.351  -4.187  -0.751  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.069  -4.733  -2.012  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.470  -2.900  -0.659  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.784  -2.107   0.565  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.173  -1.647   0.187  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.926  -2.843  -0.216  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.269  -2.890  -0.375  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.902  -3.563  -1.386  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.290  -3.577  -1.501  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.920  -4.262  -2.531  1.00  0.00           O  
HETATM   13  C9  UNL     1      -7.043  -2.892  -0.568  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.377  -2.207   0.464  1.00  0.00           C  
HETATM   15  O5  UNL     1      -7.165  -1.522   1.396  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.028  -2.211   0.550  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.297  -1.522   1.588  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.016  -0.851   1.032  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.525   0.345   0.427  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.454   1.595   0.955  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.912   1.758   2.051  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.991   2.793   0.296  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.616   2.621  -0.923  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.154   3.696  -1.624  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.777   3.517  -2.840  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.058   4.956  -1.084  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.565   6.077  -1.714  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.431   5.115   0.134  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.330   6.373   0.682  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.898   4.042   0.828  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.891  -3.050   1.770  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.783  -4.327   1.691  1.00  0.00           C  
HETATM   33  O11 UNL     1      -0.930  -5.121   2.845  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.885  -2.118   2.931  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.502  -2.280   4.004  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.035  -1.022   2.562  1.00  0.00           C  
HETATM   37  O13 UNL     1      -0.375   0.252   2.822  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.432  -1.066   2.920  1.00  0.00           C  
HETATM   39  O14 UNL     1       2.064  -1.662   3.774  1.00  0.00           O  
HETATM   40  C26 UNL     1       1.889  -0.110   1.855  1.00  0.00           C  
HETATM   41  C27 UNL     1       1.122  -0.263   0.779  1.00  0.00           C  
HETATM   42  C28 UNL     1       1.305   0.551  -0.463  1.00  0.00           C  
HETATM   43  O15 UNL     1       1.510  -0.331  -1.535  1.00  0.00           O  
HETATM   44  C29 UNL     1       2.569  -0.298  -2.380  1.00  0.00           C  
HETATM   45  C30 UNL     1       3.114  -1.466  -2.943  1.00  0.00           C  
HETATM   46  C31 UNL     1       4.185  -1.336  -3.793  1.00  0.00           C  
HETATM   47  O16 UNL     1       4.767  -2.451  -4.380  1.00  0.00           O  
HETATM   48  C32 UNL     1       4.712  -0.098  -4.088  1.00  0.00           C  
HETATM   49  C33 UNL     1       4.174   1.065  -3.531  1.00  0.00           C  
HETATM   50  O17 UNL     1       4.729   2.285  -3.852  1.00  0.00           O  
HETATM   51  C34 UNL     1       3.121   0.950  -2.693  1.00  0.00           C  
HETATM   52  C35 UNL     1       2.469   2.083  -2.007  1.00  0.00           C  
HETATM   53  C36 UNL     1       2.256   1.651  -0.501  1.00  0.00           C  
HETATM   54  O18 UNL     1       3.544   1.478   0.044  1.00  0.00           O  
HETATM   55  C37 UNL     1       4.167   2.471   0.804  1.00  0.00           C  
HETATM   56  O19 UNL     1       3.496   3.521   0.966  1.00  0.00           O  
HETATM   57  C38 UNL     1       5.498   2.291   1.365  1.00  0.00           C  
HETATM   58  C39 UNL     1       6.242   1.150   1.203  1.00  0.00           C  
HETATM   59  C40 UNL     1       7.522   0.978   1.738  1.00  0.00           C  
HETATM   60  O20 UNL     1       8.214  -0.201   1.535  1.00  0.00           O  
HETATM   61  C41 UNL     1       8.088   1.984   2.466  1.00  0.00           C  
HETATM   62  O21 UNL     1       9.351   1.884   3.027  1.00  0.00           O  
HETATM   63  C42 UNL     1       7.343   3.159   2.643  1.00  0.00           C  
HETATM   64  O22 UNL     1       7.932   4.165   3.382  1.00  0.00           O  
HETATM   65  C43 UNL     1       6.084   3.295   2.101  1.00  0.00           C  
HETATM   66  C44 UNL     1       0.259  -1.355   1.072  1.00  0.00           C  
HETATM   67  H1  UNL     1      -0.746  -4.825  -2.744  1.00  0.00           H  
HETATM   68  H2  UNL     1      -0.335  -2.298  -1.589  1.00  0.00           H  
HETATM   69  H3  UNL     1      -2.054  -1.151  -0.800  1.00  0.00           H  
HETATM   70  H4  UNL     1      -4.332  -4.109  -2.132  1.00  0.00           H  
HETATM   71  H5  UNL     1      -7.169  -5.229  -2.368  1.00  0.00           H  
HETATM   72  H6  UNL     1      -8.121  -2.873  -0.615  1.00  0.00           H  
HETATM   73  H7  UNL     1      -8.175  -1.517   1.332  1.00  0.00           H  
HETATM   74  H8  UNL     1      -4.918  -0.706   2.010  1.00  0.00           H  
HETATM   75  H9  UNL     1      -4.030  -2.174   2.470  1.00  0.00           H  
HETATM   76  H10 UNL     1      -2.559  -0.536   1.972  1.00  0.00           H  
HETATM   77  H11 UNL     1      -4.686   1.617  -1.341  1.00  0.00           H  
HETATM   78  H12 UNL     1      -5.892   2.644  -3.304  1.00  0.00           H  
HETATM   79  H13 UNL     1      -6.036   6.015  -2.613  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.716   7.158   0.183  1.00  0.00           H  
HETATM   81  H15 UNL     1      -3.399   4.151   1.791  1.00  0.00           H  
HETATM   82  H16 UNL     1      -1.890  -5.192   3.189  1.00  0.00           H  
HETATM   83  H17 UNL     1      -0.992   0.282   3.594  1.00  0.00           H  
HETATM   84  H18 UNL     1       2.747   0.550   2.044  1.00  0.00           H  
HETATM   85  H19 UNL     1       0.278   1.077  -0.613  1.00  0.00           H  
HETATM   86  H20 UNL     1       2.673  -2.415  -2.688  1.00  0.00           H  
HETATM   87  H21 UNL     1       5.539  -2.968  -3.947  1.00  0.00           H  
HETATM   88  H22 UNL     1       5.549  -0.043  -4.757  1.00  0.00           H  
HETATM   89  H23 UNL     1       4.361   3.133  -3.472  1.00  0.00           H  
HETATM   90  H24 UNL     1       3.117   2.954  -1.939  1.00  0.00           H  
HETATM   91  H25 UNL     1       1.525   2.304  -2.482  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.867   2.608  -0.101  1.00  0.00           H  
HETATM   93  H27 UNL     1       5.807   0.337   0.626  1.00  0.00           H  
HETATM   94  H28 UNL     1       9.126  -0.323   1.918  1.00  0.00           H  
HETATM   95  H29 UNL     1       9.970   1.105   2.970  1.00  0.00           H  
HETATM   96  H30 UNL     1       8.853   4.059   3.774  1.00  0.00           H  
HETATM   97  H31 UNL     1       5.511   4.219   2.246  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.084  -2.216   1.240  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    5    5
CONECT    4   67
CONECT    5    6   68
CONECT    6    7   31   66
CONECT    7    8   18   69
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   70
CONECT   11   12   13   13
CONECT   12   71
CONECT   13   14   72
CONECT   14   15   16   16
CONECT   15   73
CONECT   16   17
CONECT   17   18   74   75
CONECT   18   19   76
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   30
CONECT   23   24   77
CONECT   24   25   26   26
CONECT   25   78
CONECT   26   27   28
CONECT   27   79
CONECT   28   29   30   30
CONECT   29   80
CONECT   30   81
CONECT   31   32   32   34
CONECT   32   33
CONECT   33   82
CONECT   34   35   35   36
CONECT   36   37   38   66
CONECT   37   83
CONECT   38   39   39   40
CONECT   40   41   41   84
CONECT   41   42   66
CONECT   42   43   53   85
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46   86
CONECT   46   47   48   48
CONECT   47   87
CONECT   48   49   88
CONECT   49   50   51   51
CONECT   50   89
CONECT   51   52
CONECT   52   53   90   91
CONECT   53   54   92
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59   93
CONECT   59   60   61   61
CONECT   60   94
CONECT   61   62   63
CONECT   62   95
CONECT   63   64   65   65
CONECT   64   96
CONECT   65   97
CONECT   66   98
END

HMDB0031899
     RDKit          3D
Theacitrin C
 98106  0  0  0  0  0  0  0  0999 V2000
   -0.4118   -6.2563    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -5.0159    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -4.1875   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -4.7328   -2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -2.9001   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -2.1066    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -1.6473    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -2.8433   -0.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -2.8902   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017   -3.5629   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -3.5769   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204   -4.2621   -2.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -2.8923   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772   -2.2066    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653   -1.5216    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -2.2114    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.5216    1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.8510    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    0.3448    0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.5951    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.7583    2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913    2.7926    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158    2.6208   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1541    3.6962   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768    3.5174   -2.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    4.9559   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    6.0772   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    5.1155    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.3731    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    4.0424    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -3.0503    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -4.3266    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -5.1209    2.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -2.1176    2.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -2.2799    4.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.0219    2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.2521    2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.0658    2.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.6620    3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.1095    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.2634    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    0.5511   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.3310   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687   -0.2976   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -1.4659   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.3359   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -2.4509   -4.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -0.0980   -4.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    1.0652   -3.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    2.2848   -3.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.9500   -2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    2.0826   -2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    1.6514   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.4784    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    2.4708    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    3.5206    0.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    2.2911    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    1.1498    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    0.9779    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138   -0.2015    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    1.9839    2.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.8844    3.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    3.1586    2.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318    4.1649    3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.2945    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.3550    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -4.8255   -2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.2977   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.1514   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -4.1086   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694   -5.2294   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1210   -2.8733   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1752   -1.5167    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -0.7063    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -2.1743    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.5357    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    1.6172   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8922    2.6439   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    6.0152   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    7.1579    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    4.1512    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -5.1919    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.2816    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.5496    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.0772   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.4149   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   -2.9683   -3.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.0428   -4.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    3.1326   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    2.9539   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.3043   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.6083   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    0.3374    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259   -0.3226    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9704    1.1050    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    4.0586    3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    4.2194    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -2.2156    1.2400 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
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3ah,3BH,6H,8H,8ah-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB
Theacitrin C	MeSH

Chemical Formula

C₄₄H₃₂O₂₂

Average Molecular Weight

912.7117

Monoisotopic Molecular Weight

912.138522708

IUPAC Name

2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3aH,3bH,6H,8H,8aH-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-3aH-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C2(O)C1C1(C=C(O)C(=O)C(O)=C1C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C44H32O22/c45-15-5-20(47)17-9-29(65-41(60)13-1-22(49)33(55)23(50)2-13)37(63-27(17)7-15)19-11-31(54)44(62)38(19)43(12-26(53)35(57)36(58)32(43)39(44)59)40-30(10-18-21(48)6-16(46)8-28(18)64-40)66-42(61)14-3-24(51)34(56)25(52)4-14/h1-8,11-12,29-30,37-38,40,45-53,55-56,58,62H,9-10H2

InChI Key

QEYQVVWKYDOOSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
1-benzopyran
Benzoate ester
Chromane
Benzopyran
Pyrogallol derivative
Benzenetriol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Ketone
Carboxylic acid ester
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Enol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031899)

Cellular substructure

Membrane (HMDB: HMDB0031899)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031899)

Source

Endogenous

Endogenous (HMDB: HMDB0031899)

Plant

Plant (HMDB: HMDB0031899)

Exogenous

Food

Food (HMDB: HMDB0031899)

Tea

Process

Not Available

Role

Not Available

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	0.52 g/L	ALOGPS
logP	3.11	ALOGPS
logP	3.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.92	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	385.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	219.89 m³·mol⁻¹	ChemAxon
Polarizability	82.55 Å³	ChemAxon
Number of Rings	9	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]+	275.761	30932474
DeepCCS	[M-H]-	274.037	30932474
DeepCCS	[M-2H]-	308.07	30932474
DeepCCS	[M+Na]+	282.09	30932474
AllCCS	[M+H]+	278.1	32859911
AllCCS	[M+H-H2O]+	278.3	32859911
AllCCS	[M+NH4]+	277.9	32859911
AllCCS	[M+Na]+	277.9	32859911
AllCCS	[M-H]-	280.7	32859911
AllCCS	[M+Na-2H]-	285.3	32859911
AllCCS	[M+HCOO]-	290.4	32859911

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 - Theacitrin C 10V, Positive-QTOF	splash10-01pc-0900011423-db5eaa0347bd7b8e36c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 20V, Positive-QTOF	splash10-0fe0-0900000110-3d43b4da109e088181f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 40V, Positive-QTOF	splash10-0fe0-1900010100-d6601b1a3214674a5be0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 10V, Negative-QTOF	splash10-03di-0400000329-328ea860ad2cd88de022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 20V, Negative-QTOF	splash10-06fu-0800013951-7c6b25795bffaa2ec250	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 40V, Negative-QTOF	splash10-016r-0900001100-d01bc34621bf50fe7fa1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 10V, Positive-QTOF	splash10-03dm-0100000839-618d066eb01c8fe92bda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 20V, Positive-QTOF	splash10-03dl-0400010988-5a64c7faf5d5d2c0ca3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 40V, Positive-QTOF	splash10-01p9-0400120491-ee029613d7effd976c8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 10V, Negative-QTOF	splash10-03di-0100000309-e93dce6cbe595fabb475	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 20V, Negative-QTOF	splash10-03fr-0900010334-3b673c97fad3a2a2e0c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theacitrin C 40V, Negative-QTOF	splash10-004i-0900000140-ceb70251343093dae8f8	2021-09-23	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

FDB008586

KNApSAcK ID

Not Available

Chemspider ID

35013401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751204

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 Theacitrin C (HMDB0031899)

MOL for HMDB0031899 (Theacitrin C)

3D MOL for HMDB0031899 (Theacitrin C)

3D SDF for HMDB0031899 (Theacitrin C)

3D-SDF for HMDB0031899 (Theacitrin C)

PDB for HMDB0031899 (Theacitrin C)

3D PDB for HMDB0031899 (Theacitrin C)

SMILES for HMDB0031899 (Theacitrin C)

INCHI for HMDB0031899 (Theacitrin C)

Structure for HMDB0031899 (Theacitrin C)

3D Structure for HMDB0031899 (Theacitrin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra