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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:05:26 UTC

Update Date

2021-09-24 12:05:26 UTC

HMDB ID

HMDB0304743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tragopogonic acid

Description

Tragopogonic acid, also known as tragopogonate, 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. Based on a literature review very few articles have been published on Tragopogonic acid.

Structure

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


  Mrv1652301212022293D          

 52 58  0  0  0  0            999 V2000
    1.0326   -0.1728    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.1191    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.3097    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.1552   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141    0.6381    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -5.8704    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499   -0.3319    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -4.5854    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    2.5164   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    0.6479   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.9449   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.5805    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.9227   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    0.0541    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -5.6936    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.1205    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.2308   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    0.4319   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.8992   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    0.8264   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -4.9954   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    0.9025    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    2.8123   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    1.3990    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    3.6228   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.3422   -2.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1700   -0.1427   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -3.7108    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.6185   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9962    2.2583    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926    2.1641    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.3225    1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    3.4958    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.8646    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0485    0.0570   -1.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1568    0.2926   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546   -0.1367    2.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -6.5751    2.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    1.4185   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -5.2122   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.2738    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    4.0506   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    1.8080    2.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    4.8513   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    1.2900   -3.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8529    2.7564    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    3.3515    2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    4.6036    1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.8374   -1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.6173    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.5196   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.9523   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  2  0  0  0  0
  3 13  2  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  2  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  2  0  0  0  0
  8 15  1  0  0  0  0
  8 28  2  0  0  0  0
  9 17  1  0  0  0  0
  9 25  2  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 31  2  0  0  0  0
 22 41  1  0  0  0  0
 23 31  1  0  0  0  0
 23 42  1  0  0  0  0
 24 32  1  0  0  0  0
 24 43  1  0  0  0  0
 25 33  1  0  0  0  0
 25 44  1  0  0  0  0
 26 35  1  0  0  0  0
 26 45  1  1  0  0  0
 27 51  1  0  0  0  0
 28 50  1  0  0  0  0
 29 34  1  0  0  0  0
 29 52  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 46  1  0  0  0  0
 32 47  2  0  0  0  0
 33 48  1  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 49  2  0  0  0  0
 36 52  1  0  0  0  0
M  END

HMDB0304743
     RDKit          3D
Tragopogonic acid
 80 86  0  0  0  0  0  0  0  0999 V2000
    4.6450    0.0155    1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.7721    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.1268   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.2686   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8687   -1.9343   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -3.2942   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -3.9082   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -3.3125   -3.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -5.1387   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -5.6806   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -6.9253   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -5.0579    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -3.8125    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -3.2079    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.8934    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2933   -2.2008    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.4865   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.2769   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -5.4817   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -3.9305    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -4.8392    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -2.6361    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -2.7176    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -3.9740    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.5811    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -1.6211    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.3726    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.2166    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.0279    0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8666    1.8088    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    2.6612    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    3.4025    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629    4.3047    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    5.0369    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    4.5128    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    3.7796   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    3.9611   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.9190   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812    2.1084   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.9462   -0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216    1.6372   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.4279    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.2545    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.1766    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    3.0941   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    4.4331   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    5.3374   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    4.9194    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    6.2596    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    4.0027    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    4.4313    2.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    2.6680    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.6388    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.3372   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -2.1093   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -2.4512   -3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -5.6237   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -7.7187   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -5.5451    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -1.4219    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.9218   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -5.7249   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -4.0672    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -0.7546    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    0.4879    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.1577    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    3.2734    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712    4.6928    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    5.2101    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    4.6093   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    1.2178   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.8339   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    2.9659   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    0.8016   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.2834    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    2.7811   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    6.3237   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    6.9889    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    5.3845    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    1.9775    1.9382 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  2  0
 42 43  1  0
  2 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  2  0
 52 44  1  0
 13  6  1  0
 42 22  1  0
 40 29  1  0
 38 31  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  1
 17 61  1  0
 19 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  1
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  1
 41 74  1  0
 43 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END


  Mrv1652301212022293D          

 52 58  0  0  0  0            999 V2000
    1.0326   -0.1728    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.1191    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925    0.3097    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.1552   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141    0.6381    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -5.8704    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499   -0.3319    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -4.5854    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    2.5164   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167    0.6479   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -2.9449   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.5805    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.9227   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    0.0541    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -5.6936    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    1.1205    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.2308   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    0.4319   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -3.8992   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    0.8264   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -4.9954   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    0.9025    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    2.8123   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    1.3990    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    3.6228   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.3422   -2.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1700   -0.1427   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -3.7108    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.6185   -0.9633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9962    2.2583    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926    2.1641    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.3225    1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    3.4958    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.8646    0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0485    0.0570   -1.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1568    0.2926   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546   -0.1367    2.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -6.5751    2.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    1.4185   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -5.2122   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.2738    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    4.0506   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    1.8080    2.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    4.8513   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    1.2900   -3.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8529    2.7564    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    3.3515    2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    4.6036    1.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.8374   -1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -2.6173    1.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.5196   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.9523   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  2  0  0  0  0
  3 13  2  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  2  0  0  0  0
  5 14  2  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  2  0  0  0  0
  8 15  1  0  0  0  0
  8 28  2  0  0  0  0
  9 17  1  0  0  0  0
  9 25  2  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 31  2  0  0  0  0
 22 41  1  0  0  0  0
 23 31  1  0  0  0  0
 23 42  1  0  0  0  0
 24 32  1  0  0  0  0
 24 43  1  0  0  0  0
 25 33  1  0  0  0  0
 25 44  1  0  0  0  0
 26 35  1  0  0  0  0
 26 45  1  1  0  0  0
 27 51  1  0  0  0  0
 28 50  1  0  0  0  0
 29 34  1  0  0  0  0
 29 52  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 46  1  0  0  0  0
 32 47  2  0  0  0  0
 33 48  1  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 49  2  0  0  0  0
 36 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304743

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1

> <INCHI_KEY>
KMJPKUVSXFVQGZ-TVRUMRKCSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.604

> <EXACT_MASS>
716.137734822

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.33592198861147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(2S,3S)-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 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.212528980404084

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.576840675088048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5471138921472756

> <JCHEM_POLAR_SURFACE_AREA>
284.36

> <JCHEM_REFRACTIVITY>
180.03210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(2S,3S)-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 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304743
     RDKit          3D
Tragopogonic acid
 80 86  0  0  0  0  0  0  0  0999 V2000
    4.6450    0.0155    1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.7721    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.1268   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.2686   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8687   -1.9343   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -3.2942   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -3.9082   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -3.3125   -3.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -5.1387   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -5.6806   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -6.9253   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -5.0579    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -3.8125    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -3.2079    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.8934    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2933   -2.2008    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.4865   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.2769   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -5.4817   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -3.9305    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -4.8392    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -2.6361    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -2.7176    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -3.9740    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.5811    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -1.6211    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.3726    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.2166    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.0279    0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8666    1.8088    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    2.6612    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    3.4025    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629    4.3047    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    5.0369    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    4.5128    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    3.7796   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    3.9611   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.9190   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812    2.1084   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.9462   -0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216    1.6372   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.4279    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.2545    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.1766    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    3.0941   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    4.4331   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    5.3374   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    4.9194    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    6.2596    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    4.0027    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    4.4313    2.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    2.6680    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.6388    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.3372   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -2.1093   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -2.4512   -3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -5.6237   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -7.7187   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -5.5451    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -1.4219    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.9218   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -5.7249   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -4.0672    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -0.7546    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    0.4879    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.1577    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    3.2734    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712    4.6928    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    5.2101    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    4.6093   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    1.2178   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.8339   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    2.9659   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    0.8016   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.2834    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    2.7811   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    6.3237   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    6.9889    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    5.3845    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    1.9775    1.9382 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  2  0
 42 43  1  0
  2 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  2  0
 52 44  1  0
 13  6  1  0
 42 22  1  0
 40 29  1  0
 38 31  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  1
 17 61  1  0
 19 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  1
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  1
 41 74  1  0
 43 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       1.033  -0.173   0.433  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.130   0.119   1.567  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.192   0.310   0.348  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.731   2.155  -1.038  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.814   0.638   0.453  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.584  -5.870   0.197  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.750  -0.332   1.202  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468  -4.585   1.830  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.006   2.516  -0.810  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.317   0.648  -2.328  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.054  -2.945  -1.577  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.257  -0.581   0.769  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.381   0.923  -0.568  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.069   0.054   1.456  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.233  -5.694   1.498  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.477   1.121   0.311  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.507   1.231  -0.608  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.911   0.432  -1.011  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.459  -3.899  -0.502  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.216   0.826  -0.800  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.215  -4.995  -0.827  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.341   0.903   0.799  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.896   2.812  -0.614  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.020   1.399   2.119  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.526   3.623  -0.152  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.900   0.342  -2.508  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.170  -0.143  -0.035  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.096  -3.711   0.828  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.644  -1.619  -0.963  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.996   2.258   0.978  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.693   2.164   0.312  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.018   2.322   1.917  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.514   3.496   0.750  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.692  -1.865   0.214  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.049   0.057  -1.302  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.157   0.293  -1.046  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.655  -0.137   2.704  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.614  -6.575   2.485  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.023   1.419  -1.760  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.591  -5.212  -2.134  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.152   0.274   1.722  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.156   4.051  -1.150  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.018   1.808   2.968  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.073   4.851  -0.409  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.380   1.290  -3.382  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.853   2.756   0.771  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.024   3.352   2.639  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.990   4.604   1.449  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.422   0.837  -1.883  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.330  -2.617   1.208  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.901  -0.520  -0.264  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.812  -0.952  -0.545  0.00  0.00           O+0
CONECT    1   12   16                                                       
CONECT    2   12   24                                                       
CONECT    3   13   22                                                       
CONECT    4   13   23                                                       
CONECT    5   14   20                                                       
CONECT    6   15   21                                                       
CONECT    7   14   27                                                       
CONECT    8   15   28                                                       
CONECT    9   17   25                                                       
CONECT   10   18   26                                                       
CONECT   11   19   29                                                       
CONECT   12    1    2   34                                                  
CONECT   13    3    4   36                                                  
CONECT   14    5    7   37                                                  
CONECT   15    6    8   38                                                  
CONECT   16    1   17   30                                                  
CONECT   17    9   16   35                                                  
CONECT   18   10   20   27                                                  
CONECT   19   11   21   28                                                  
CONECT   20    5   18   39                                                  
CONECT   21    6   19   40                                                  
CONECT   22    3   31   41                                                  
CONECT   23    4   31   42                                                  
CONECT   24    2   32   43                                                  
CONECT   25    9   33   44                                                  
CONECT   26   10   35   45                                                  
CONECT   27    7   18   51                                                  
CONECT   28    8   19   50                                                  
CONECT   29   11   34   52                                                  
CONECT   30   16   32   33                                                  
CONECT   31   22   23   46                                                  
CONECT   32   24   30   47                                                  
CONECT   33   25   30   48                                                  
CONECT   34   12   29   50                                                  
CONECT   35   17   26   51                                                  
CONECT   36   13   49   52                                                  
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   36                                                            
CONECT   50   28   34                                                       
CONECT   51   27   35                                                       
CONECT   52   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0304743
HETATM    1  O1  UNL     1       4.645   0.015   1.079  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.882   0.772   0.437  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.805   0.127  -0.214  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.688  -1.269  -0.129  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.869  -1.934  -1.461  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.458  -3.294  -1.110  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.308  -3.908  -1.994  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.623  -3.313  -3.188  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.835  -5.139  -1.641  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.485  -5.681  -0.437  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.046  -6.925  -0.126  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.616  -5.058   0.470  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.085  -3.813   0.107  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.214  -3.208   1.029  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.628  -1.893   0.643  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.293  -2.201   0.144  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.061  -3.487  -0.377  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.082  -4.277  -0.237  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.032  -5.482  -0.878  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.224  -3.931   0.485  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.777  -4.839   1.087  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.747  -2.636   0.545  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.111  -2.718   0.673  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.719  -3.974   0.865  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.839  -1.581   0.617  1.00  0.00           C  
HETATM   26  O9  UNL     1      -6.233  -1.621   0.739  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.174  -0.373   0.434  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.811  -0.217   0.303  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.064   1.028   0.242  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.867   1.809   1.283  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.834   2.661   1.003  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.439   3.402   2.029  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.463   4.305   1.735  1.00  0.00           C  
HETATM   34  O11 UNL     1      -6.056   5.037   2.770  1.00  0.00           O  
HETATM   35  C24 UNL     1      -5.925   4.513   0.456  1.00  0.00           C  
HETATM   36  C25 UNL     1      -5.328   3.780  -0.565  1.00  0.00           C  
HETATM   37  O12 UNL     1      -5.771   3.961  -1.892  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.344   2.919  -0.246  1.00  0.00           C  
HETATM   39  C27 UNL     1      -3.681   2.108  -1.335  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.259   1.946  -0.898  1.00  0.00           C  
HETATM   41  O13 UNL     1      -1.522   1.637  -2.040  1.00  0.00           O  
HETATM   42  C29 UNL     1      -2.093  -1.428   0.368  1.00  0.00           C  
HETATM   43  C30 UNL     1      -0.748  -1.254   0.210  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.160   2.177   0.429  1.00  0.00           C  
HETATM   45  C32 UNL     1       3.510   3.094  -0.365  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.805   4.433  -0.266  1.00  0.00           C  
HETATM   47  O14 UNL     1       3.147   5.337  -1.068  1.00  0.00           O  
HETATM   48  C34 UNL     1       4.765   4.919   0.635  1.00  0.00           C  
HETATM   49  O15 UNL     1       5.072   6.260   0.750  1.00  0.00           O  
HETATM   50  C35 UNL     1       5.414   4.003   1.428  1.00  0.00           C  
HETATM   51  O16 UNL     1       6.373   4.431   2.336  1.00  0.00           O  
HETATM   52  C36 UNL     1       5.100   2.668   1.307  1.00  0.00           C  
HETATM   53  H1  UNL     1       3.664  -1.639   0.449  1.00  0.00           H  
HETATM   54  H2  UNL     1       3.575  -1.337  -2.047  1.00  0.00           H  
HETATM   55  H3  UNL     1       1.913  -2.109  -1.959  1.00  0.00           H  
HETATM   56  H4  UNL     1       4.318  -2.451  -3.555  1.00  0.00           H  
HETATM   57  H5  UNL     1       5.513  -5.624  -2.342  1.00  0.00           H  
HETATM   58  H6  UNL     1       4.477  -7.719  -0.437  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.385  -5.545   1.398  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.563  -1.422   1.691  1.00  0.00           H  
HETATM   61  H9  UNL     1       0.838  -3.922  -0.930  1.00  0.00           H  
HETATM   62  H10 UNL     1      -0.222  -5.725  -1.407  1.00  0.00           H  
HETATM   63  H11 UNL     1      -5.728  -4.067   0.964  1.00  0.00           H  
HETATM   64  H12 UNL     1      -6.728  -0.755   0.688  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.812   0.488   0.437  1.00  0.00           H  
HETATM   66  H14 UNL     1      -1.151   1.158   0.840  1.00  0.00           H  
HETATM   67  H15 UNL     1      -4.111   3.273   3.047  1.00  0.00           H  
HETATM   68  H16 UNL     1      -6.871   4.693   3.271  1.00  0.00           H  
HETATM   69  H17 UNL     1      -6.716   5.210   0.239  1.00  0.00           H  
HETATM   70  H18 UNL     1      -6.513   4.609  -2.118  1.00  0.00           H  
HETATM   71  H19 UNL     1      -4.219   1.218  -1.620  1.00  0.00           H  
HETATM   72  H20 UNL     1      -3.653   2.834  -2.219  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.906   2.966  -0.596  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.873   0.802  -2.493  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.400  -0.283   0.115  1.00  0.00           H  
HETATM   76  H24 UNL     1       2.751   2.781  -1.096  1.00  0.00           H  
HETATM   77  H25 UNL     1       3.279   6.324  -1.098  1.00  0.00           H  
HETATM   78  H26 UNL     1       4.656   6.989   0.225  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.597   5.384   2.443  1.00  0.00           H  
HETATM   80  H28 UNL     1       5.624   1.978   1.938  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   15   53
CONECT    5    6   54   55
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   56
CONECT    9   10   10   57
CONECT   10   11   12
CONECT   11   58
CONECT   12   13   13   59
CONECT   13   14
CONECT   14   15
CONECT   15   16   60
CONECT   16   17   43   43
CONECT   17   18   18   61
CONECT   18   19   20
CONECT   19   62
CONECT   20   21   21   22
CONECT   22   23   23   42
CONECT   23   24   25
CONECT   24   63
CONECT   25   26   27   27
CONECT   26   64
CONECT   27   28   65
CONECT   28   29   42   42
CONECT   29   30   40   66
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   67
CONECT   33   34   35   35
CONECT   34   68
CONECT   35   36   69
CONECT   36   37   38   38
CONECT   37   70
CONECT   38   39
CONECT   39   40   71   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43
CONECT   43   75
CONECT   44   45   45   52
CONECT   45   46   76
CONECT   46   47   48   48
CONECT   47   77
CONECT   48   49   50
CONECT   49   78
CONECT   50   51   52   52
CONECT   51   79
CONECT   52   80
END

HMDB0304743
     RDKit          3D
Tragopogonic acid
 80 86  0  0  0  0  0  0  0  0999 V2000
    4.6450    0.0155    1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    0.7721    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.1268   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -1.2686   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8687   -1.9343   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -3.2942   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -3.9082   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -3.3125   -3.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -5.1387   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -5.6806   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -6.9253   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -5.0579    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -3.8125    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -3.2079    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.8934    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2933   -2.2008    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.4865   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -4.2769   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -5.4817   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -3.9305    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -4.8392    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -2.6361    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -2.7176    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -3.9740    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.5811    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -1.6211    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.3726    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.2166    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.0279    0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8666    1.8088    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    2.6612    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    3.4025    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629    4.3047    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    5.0369    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251    4.5128    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281    3.7796   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    3.9611   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.9190   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812    2.1084   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.9462   -0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5216    1.6372   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.4279    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.2545    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.1766    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    3.0941   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    4.4331   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    5.3374   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    4.9194    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    6.2596    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    4.0027    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    4.4313    2.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    2.6680    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -1.6388    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.3372   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -2.1093   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -2.4512   -3.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -5.6237   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -7.7187   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -5.5451    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -1.4219    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -3.9218   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -5.7249   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275   -4.0672    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -0.7546    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    0.4879    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.1577    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    3.2734    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712    4.6928    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    5.2101    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    4.6093   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    1.2178   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.8339   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    2.9659   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    0.8016   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.2834    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    2.7811   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    6.3237   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    6.9889    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    5.3845    2.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    1.9775    1.9382 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  2  0
 42 43  1  0
  2 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 15  4  1  0
 43 16  2  0
 52 44  1  0
 13  6  1  0
 42 22  1  0
 40 29  1  0
 38 31  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  1
 17 61  1  0
 19 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  1
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  1
 41 74  1  0
 43 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tragopogonate	Generator
Theaflavin-3'-gallic acid	HMDB
Theaflavin 3'-gallic acid	HMDB

Chemical Formula

C₃₆H₂₈O₁₆

Average Molecular Weight

716.604

Monoisotopic Molecular Weight

716.137734822

IUPAC Name

(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(2S,3S)-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 3,4,5-trihydroxybenzoate

Traditional Name

(2R,3R)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(2S,3S)-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 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1

InChI Key

KMJPKUVSXFVQGZ-TVRUMRKCSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzopyran
1-benzopyran
Chromane
Benzoate ester
Benzenetriol
Tropolone
Pyrogallol derivative
Benzoic acid or derivatives
Tropone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304743)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Vegetable

Root vegetable

Common salsify (FooDB: FOOD00457)

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
logP	3.02	ALOGPS
logP	4.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	284.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.03 m³·mol⁻¹	ChemAxon
Polarizability	69.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	258.39	32859911
AllCCS	[M+H-H2O]+	257.551	32859911
AllCCS	[M+Na]+	259.334	32859911
AllCCS	[M+NH4]+	259.129	32859911
AllCCS	[M-H]-	252.78	32859911
AllCCS	[M+Na-2H]-	255.633	32859911
AllCCS	[M+HCOO]-	258.898	32859911
DeepCCS	[M+H]+	240.241	30932474
DeepCCS	[M-H]-	238.214	30932474
DeepCCS	[M-2H]-	272.019	30932474
DeepCCS	[M+Na]+	246.3	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.0541 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2061.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	137.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	112.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	117.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	708.9 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	505.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	965.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	734.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	437.2 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	1653.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	342.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	527.9 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	447.2 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 - Tragopogonic acid 10V, Positive-QTOF	splash10-0gbj-0900043400-fce818dfdfbcb56b5592	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 20V, Positive-QTOF	splash10-000i-0900022000-ebed4e99dfb711806935	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 40V, Positive-QTOF	splash10-00di-1900011000-3ef10be23bd0c2e7cdaf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 10V, Negative-QTOF	splash10-014i-0400012900-eb13d21336553bd1bde2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 20V, Negative-QTOF	splash10-00n0-0900167100-cfcdc066f9965d932b6f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 40V, Negative-QTOF	splash10-004i-0900001000-1ec5248344b964006c56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 10V, Positive-QTOF	splash10-014i-0000011900-e05dfcb685abd348e67b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 20V, Positive-QTOF	splash10-014j-0200093400-3b8ac839ed96aef83dcf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 40V, Positive-QTOF	splash10-016r-4609045000-a808c42530c66f36c00c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 10V, Negative-QTOF	splash10-014i-0100000900-d1110c1dd0bd6a58e10d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 20V, Negative-QTOF	splash10-0171-0901047400-68e19b113ad8fb8d620c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonic acid 40V, Negative-QTOF	splash10-004s-0900024000-e001e072771dce24234f	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

C00035765

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102115505

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

Not Available

Showing metabocard for Tragopogonic acid (HMDB0304743)

MOL for HMDB0304743 (Tragopogonic acid)

3D MOL for HMDB0304743 (Tragopogonic acid)

3D SDF for HMDB0304743 (Tragopogonic acid)

3D-SDF for HMDB0304743 (Tragopogonic acid)

PDB for HMDB0304743 (Tragopogonic acid)

3D PDB for HMDB0304743 (Tragopogonic acid)

SMILES for HMDB0304743 (Tragopogonic acid)

INCHI for HMDB0304743 (Tragopogonic acid)

Structure for HMDB0304743 (Tragopogonic acid)

3D Structure for HMDB0304743 (Tragopogonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra