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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:00:31 UTC

Update Date

2021-09-26 23:12:12 UTC

HMDB ID

HMDB0256512

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phylanthoside

Description

4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phylanthoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phylanthoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004261501332D          

 57 63  0  0  0  0            999 V2000
    0.4690   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -3.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -3.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -1.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438   -6.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 45 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0256513
     RDKit          3D
Phyllanthoside
109115  0  0  0  0  0  0  0  0999 V2000
   -8.3161    4.4820    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    3.1013    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159    2.4321    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    2.5525   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.2494   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    1.3217   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867    2.0043   -2.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.0649   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -0.1035   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.0457   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -0.7585   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.8828   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -2.3085    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -2.2838    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.8845    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.7420    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.0736    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.3343    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.3426    2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.6410    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.2393    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.8061    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.1160    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.2176   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.5811    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    1.6854   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    2.6214   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    1.9762   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359    1.9658   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598    2.5685   -2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.3063   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109    1.3585   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980    0.7562   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4341    0.0731    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -0.5114    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7043   -0.4327   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    0.2515   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    0.8401   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    3.7592    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    5.0483   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    3.8654    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    2.7556    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.5013    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.6095    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.2680    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -3.4414    2.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -4.2978    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -3.8132    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -4.6062    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -5.9198    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -3.6892   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -3.7544   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -4.1877   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -4.2466   -4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -4.5366   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.3273    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601   -0.2767    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3409    4.7833    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367    5.1262    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619    4.4300    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534    0.8164   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.9023   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555    1.3884   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6971   -0.2566   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -0.3415   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    0.8912   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.8718   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.3670   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -1.6044   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5018    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5967    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -2.1883    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -1.6863    3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.4385    3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1872    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.1616    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.6261    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.7226    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -0.7785    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.6510   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.8627   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    3.0553   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9277    0.8101    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    1.8924   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6762   -0.0376    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7890   -1.0362    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6638   -0.9032   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693    0.3271   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0895    1.3726   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    3.7261    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.8589    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    5.2890   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    5.0016   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    3.9847   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    4.7971    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.0276    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    1.4153    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -5.2748    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -4.5631    3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57109  1  0
M  END

  Mrv1533004261501332D          

 57 63  0  0  0  0            999 V2000
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  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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 11  9  1  4  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  5 26  1  0  0  0  0
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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256512

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC2(CC1OC(=O)C=CC1=CC=CC=C1)OC1CC(CCC1C21CO1)C(=O)OC1OC(C)C(O)C(OC(C)=O)C1OC1OC(C)C(O)C(OC(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3

> <INCHI_KEY>
VOTNXJVGRXZYOA-UHFFFAOYSA-N

> <FORMULA>
C40H52O17

> <MOLECULAR_WEIGHT>
804.839

> <EXACT_MASS>
804.320450214

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.8137982952932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.8920216163333308

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.940626343104167

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211850000958004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6269680652139735

> <JCHEM_POLAR_SURFACE_AREA>
224.56999999999996

> <JCHEM_REFRACTIVITY>
190.18470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256513
     RDKit          3D
Phyllanthoside
109115  0  0  0  0  0  0  0  0999 V2000
   -8.3161    4.4820    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    3.1013    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159    2.4321    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    2.5525   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.2494   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    1.3217   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867    2.0043   -2.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.0649   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -0.1035   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.0457   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -0.7585   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.8828   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -2.3085    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -2.2838    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.8845    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.7420    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.0736    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.3343    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.3426    2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.6410    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.2393    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.8061    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.1160    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.2176   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.5811    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    1.6854   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    2.6214   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    1.9762   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9052    1.3063   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109    1.3585   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980    0.7562   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4341    0.0731    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -0.5114    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7043   -0.4327   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    0.2515   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    0.8401   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    3.7592    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    5.0483   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    3.8654    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    2.7556    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.5013    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.6095    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.2680    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -3.4414    2.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -4.2978    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -3.8132    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -4.6062    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -5.9198    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -3.6892   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -3.7544   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -4.1877   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -4.2466   -4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -4.5366   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.3273    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601   -0.2767    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3409    4.7833    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367    5.1262    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619    4.4300    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534    0.8164   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.9023   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555    1.3884   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6971   -0.2566   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -0.3415   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    0.8912   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.8718   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.3670   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -1.6044   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5018    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5967    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -2.1883    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -1.6863    3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.4385    3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1872    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.1616    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.6261    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.7226    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -0.7785    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.6510   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.8627   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    3.0553   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9277    0.8101    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    1.8924   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6762   -0.0376    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7890   -1.0362    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6638   -0.9032   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693    0.3271   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0895    1.3726   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    3.7261    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.8589    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    5.2890   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    5.0016   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    3.9847   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    4.7971    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.0276    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    1.4153    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -5.2748    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -4.5631    3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576   -3.6831    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -2.8914    3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386   -4.4900    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -6.2020    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -4.0238   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -3.8865   -4.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -5.2991   -4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -3.6278   -4.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483    0.9089    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -0.7271    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.875  -3.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.415  -3.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.185  -2.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.725  -2.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.495  -3.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.725  -5.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.185  -5.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.415  -6.438   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.875  -6.438   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.105  -5.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.105  -7.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.875  -9.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.105 -10.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.875 -11.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.105 -13.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.435 -13.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.205 -11.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.435 -10.439   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.401  -2.525   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.865  -3.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.199  -2.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.533  -3.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.533  -4.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.199  -5.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.865  -4.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.401  -5.017   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.721  -6.523   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.256  -6.047   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.866  -2.231   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.866  -0.691   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.200  -3.001   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.534  -2.231   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.534  -0.691   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.867   0.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.867   1.619   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.201  -0.691   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.535   0.079   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.201  -2.231   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.535  -3.001   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.868  -2.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.868  -0.691   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.202  -3.001   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.867  -3.001   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.867  -4.541   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.201  -5.311   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.535  -4.541   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.868  -5.311   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.202  -4.541   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.868  -6.851   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.202  -7.621   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      18.535  -7.621   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.535  -9.161   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.868  -9.931   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.202  -9.161   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      19.868 -11.471   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.201  -6.851   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      15.867  -7.621   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19   26                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    5   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25    5   27   28                                             
CONECT   27   26   28                                                       
CONECT   28   27   26                                                       
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   32   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   56                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   45   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0256513
HETATM    1  C1  UNL     1      -8.316   4.482   1.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.368   3.101   0.453  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.416   2.432   0.471  1.00  0.00           O  
HETATM    4  O2  UNL     1      -7.221   2.552  -0.101  1.00  0.00           O  
HETATM    5  C3  UNL     1      -7.229   1.249  -0.642  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.938   1.322  -2.113  1.00  0.00           C  
HETATM    7  O3  UNL     1      -7.987   2.004  -2.729  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.808  -0.065  -2.722  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.591  -0.104  -3.612  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.738  -1.046  -1.743  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.757  -0.758  -0.804  1.00  0.00           C  
HETATM   12  O5  UNL     1      -5.587  -1.883  -0.023  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.267  -2.309   0.092  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.762  -2.284   1.489  1.00  0.00           C  
HETATM   15  O6  UNL     1      -2.405  -1.884   1.490  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.952  -0.742   2.137  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.871  -0.074   2.729  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.554  -0.334   2.145  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.391  -1.343   2.760  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.746  -0.641   2.960  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.191  -0.239   1.578  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.236   0.806   1.037  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.046   0.116   0.765  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.959   1.218  -0.080  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.220   1.581   0.495  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.173   1.685  -0.616  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.311   2.621  -0.494  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.522   1.976  -0.123  1.00  0.00           O  
HETATM   29  C20 UNL     1       7.636   1.966  -0.903  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.560   2.568  -2.015  1.00  0.00           O  
HETATM   31  C21 UNL     1       8.905   1.306  -0.534  1.00  0.00           C  
HETATM   32  C22 UNL     1       9.911   1.359  -1.349  1.00  0.00           C  
HETATM   33  C23 UNL     1      11.198   0.756  -1.101  1.00  0.00           C  
HETATM   34  C24 UNL     1      11.434   0.073   0.069  1.00  0.00           C  
HETATM   35  C25 UNL     1      12.667  -0.511   0.323  1.00  0.00           C  
HETATM   36  C26 UNL     1      13.704  -0.433  -0.585  1.00  0.00           C  
HETATM   37  C27 UNL     1      13.459   0.252  -1.752  1.00  0.00           C  
HETATM   38  C28 UNL     1      12.238   0.840  -2.022  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.991   3.759   0.413  1.00  0.00           C  
HETATM   40  C30 UNL     1       5.459   5.048  -0.259  1.00  0.00           C  
HETATM   41  C31 UNL     1       3.526   3.865   0.596  1.00  0.00           C  
HETATM   42  O11 UNL     1       2.936   2.756   1.161  1.00  0.00           O  
HETATM   43  C32 UNL     1       3.487   0.501   1.514  1.00  0.00           C  
HETATM   44  C33 UNL     1       4.402   0.610   2.558  1.00  0.00           C  
HETATM   45  O12 UNL     1       4.638  -0.268   1.395  1.00  0.00           O  
HETATM   46  O13 UNL     1      -3.839  -3.441   2.206  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.858  -4.298   1.878  1.00  0.00           C  
HETATM   48  C35 UNL     1      -6.162  -3.813   2.473  1.00  0.00           C  
HETATM   49  C36 UNL     1      -4.972  -4.606   0.418  1.00  0.00           C  
HETATM   50  O14 UNL     1      -4.628  -5.920   0.106  1.00  0.00           O  
HETATM   51  C37 UNL     1      -4.164  -3.689  -0.459  1.00  0.00           C  
HETATM   52  O15 UNL     1      -4.615  -3.754  -1.813  1.00  0.00           O  
HETATM   53  C38 UNL     1      -3.812  -4.188  -2.853  1.00  0.00           C  
HETATM   54  C39 UNL     1      -4.303  -4.247  -4.256  1.00  0.00           C  
HETATM   55  O16 UNL     1      -2.638  -4.537  -2.583  1.00  0.00           O  
HETATM   56  C40 UNL     1      -6.308   0.327   0.107  1.00  0.00           C  
HETATM   57  O17 UNL     1      -6.960  -0.277   1.198  1.00  0.00           O  
HETATM   58  H1  UNL     1      -9.341   4.783   1.265  1.00  0.00           H  
HETATM   59  H2  UNL     1      -7.837   5.126   0.252  1.00  0.00           H  
HETATM   60  H3  UNL     1      -7.662   4.430   1.929  1.00  0.00           H  
HETATM   61  H4  UNL     1      -8.253   0.816  -0.535  1.00  0.00           H  
HETATM   62  H5  UNL     1      -6.003   1.902  -2.326  1.00  0.00           H  
HETATM   63  H6  UNL     1      -8.656   1.388  -3.113  1.00  0.00           H  
HETATM   64  H7  UNL     1      -7.697  -0.257  -3.359  1.00  0.00           H  
HETATM   65  H8  UNL     1      -5.865  -0.342  -4.681  1.00  0.00           H  
HETATM   66  H9  UNL     1      -5.086   0.891  -3.598  1.00  0.00           H  
HETATM   67  H10 UNL     1      -4.857  -0.872  -3.294  1.00  0.00           H  
HETATM   68  H11 UNL     1      -4.820  -0.367  -1.225  1.00  0.00           H  
HETATM   69  H12 UNL     1      -3.645  -1.604  -0.509  1.00  0.00           H  
HETATM   70  H13 UNL     1      -4.309  -1.502   2.098  1.00  0.00           H  
HETATM   71  H14 UNL     1      -0.418   0.597   2.778  1.00  0.00           H  
HETATM   72  H15 UNL     1       0.620  -2.188   2.053  1.00  0.00           H  
HETATM   73  H16 UNL     1      -0.030  -1.686   3.703  1.00  0.00           H  
HETATM   74  H17 UNL     1       2.434  -1.439   3.305  1.00  0.00           H  
HETATM   75  H18 UNL     1       1.657   0.187   3.667  1.00  0.00           H  
HETATM   76  H19 UNL     1       2.178  -1.162   0.965  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.139   1.626   1.784  1.00  0.00           H  
HETATM   78  H21 UNL     1      -0.840   0.723   0.324  1.00  0.00           H  
HETATM   79  H22 UNL     1       0.165  -0.779   0.131  1.00  0.00           H  
HETATM   80  H23 UNL     1       4.619   0.651  -0.763  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.679   1.863  -1.620  1.00  0.00           H  
HETATM   82  H25 UNL     1       5.526   3.055  -1.516  1.00  0.00           H  
HETATM   83  H26 UNL     1       8.928   0.810   0.409  1.00  0.00           H  
HETATM   84  H27 UNL     1       9.791   1.892  -2.294  1.00  0.00           H  
HETATM   85  H28 UNL     1      10.676  -0.038   0.838  1.00  0.00           H  
HETATM   86  H29 UNL     1      12.789  -1.036   1.267  1.00  0.00           H  
HETATM   87  H30 UNL     1      14.664  -0.903  -0.356  1.00  0.00           H  
HETATM   88  H31 UNL     1      14.269   0.327  -2.486  1.00  0.00           H  
HETATM   89  H32 UNL     1      12.089   1.373  -2.963  1.00  0.00           H  
HETATM   90  H33 UNL     1       5.561   3.726   1.372  1.00  0.00           H  
HETATM   91  H34 UNL     1       4.810   5.859   0.132  1.00  0.00           H  
HETATM   92  H35 UNL     1       6.502   5.289  -0.023  1.00  0.00           H  
HETATM   93  H36 UNL     1       5.267   5.002  -1.349  1.00  0.00           H  
HETATM   94  H37 UNL     1       3.073   3.985  -0.424  1.00  0.00           H  
HETATM   95  H38 UNL     1       3.286   4.797   1.142  1.00  0.00           H  
HETATM   96  H39 UNL     1       4.364  -0.028   3.456  1.00  0.00           H  
HETATM   97  H40 UNL     1       5.163   1.415   2.620  1.00  0.00           H  
HETATM   98  H41 UNL     1      -4.618  -5.275   2.380  1.00  0.00           H  
HETATM   99  H42 UNL     1      -6.602  -4.563   3.183  1.00  0.00           H  
HETATM  100  H43 UNL     1      -6.958  -3.683   1.688  1.00  0.00           H  
HETATM  101  H44 UNL     1      -6.034  -2.891   3.085  1.00  0.00           H  
HETATM  102  H45 UNL     1      -6.039  -4.490   0.138  1.00  0.00           H  
HETATM  103  H46 UNL     1      -3.921  -6.202   0.737  1.00  0.00           H  
HETATM  104  H47 UNL     1      -3.111  -4.024  -0.421  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.512  -3.887  -4.921  1.00  0.00           H  
HETATM  106  H49 UNL     1      -4.507  -5.299  -4.496  1.00  0.00           H  
HETATM  107  H50 UNL     1      -5.219  -3.628  -4.318  1.00  0.00           H  
HETATM  108  H51 UNL     1      -5.448   0.909   0.506  1.00  0.00           H  
HETATM  109  H52 UNL     1      -7.791  -0.727   0.855  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   56   61
CONECT    6    7    8   62
CONECT    7   63
CONECT    8    9   10   64
CONECT    9   65   66   67
CONECT   10   11
CONECT   11   12   56   68
CONECT   12   13
CONECT   13   14   51   69
CONECT   14   15   46   70
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   23   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   43   76
CONECT   22   23   24   77
CONECT   23   78   79
CONECT   24   25
CONECT   25   26   42   43
CONECT   26   27   80   81
CONECT   27   28   39   82
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   83
CONECT   32   33   84
CONECT   33   34   34   38
CONECT   34   35   85
CONECT   35   36   36   86
CONECT   36   37   87
CONECT   37   38   38   88
CONECT   38   89
CONECT   39   40   41   90
CONECT   40   91   92   93
CONECT   41   42   94   95
CONECT   43   44   45
CONECT   44   45   96   97
CONECT   46   47
CONECT   47   48   49   98
CONECT   48   99  100  101
CONECT   49   50   51  102
CONECT   50  103
CONECT   51   52  104
CONECT   52   53
CONECT   53   54   55   55
CONECT   54  105  106  107
CONECT   56   57  108
CONECT   57  109
END

HMDB0256513
     RDKit          3D
Phyllanthoside
109115  0  0  0  0  0  0  0  0999 V2000
   -8.3161    4.4820    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683    3.1013    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159    2.4321    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2208    2.5525   -0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.2494   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    1.3217   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867    2.0043   -2.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.0649   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -0.1035   -3.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -1.0457   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -0.7585   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.8828   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -2.3085    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -2.2838    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.8845    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.7420    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.0736    2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535   -0.3343    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -1.3426    2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.6410    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.2393    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    0.8061    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.1160    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.2176   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.5811    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    1.6854   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    2.6214   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5219    1.9762   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359    1.9658   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598    2.5685   -2.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.3063   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109    1.3585   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980    0.7562   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4341    0.0731    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6668   -0.5114    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7043   -0.4327   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    0.2515   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    0.8401   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908    3.7592    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    5.0483   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    3.8654    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    2.7556    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.5013    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    0.6095    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379   -0.2680    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -3.4414    2.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -4.2978    1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -3.8132    2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -4.6062    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -5.9198    0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -3.6892   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -3.7544   -1.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -4.1877   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -4.2466   -4.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -4.5366   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    0.3273    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9601   -0.2767    1.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3409    4.7833    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367    5.1262    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619    4.4300    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534    0.8164   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0033    1.9023   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555    1.3884   -3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6971   -0.2566   -3.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651   -0.3415   -4.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855    0.8912   -3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.8718   -3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.3670   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -1.6044   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -1.5018    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.5967    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -2.1883    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -1.6863    3.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.4385    3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1872    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.1616    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.6261    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.7226    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -0.7785    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.6510   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    1.8627   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260    3.0553   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9277    0.8101    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    1.8924   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6762   -0.0376    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7890   -1.0362    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6638   -0.9032   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693    0.3271   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0895    1.3726   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    3.7261    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.8589    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    5.2890   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    5.0016   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    3.9847   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    4.7971    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -0.0276    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    1.4153    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -5.2748    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -4.5631    3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576   -3.6831    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -2.8914    3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386   -4.4900    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -6.2020    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -4.0238   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -3.8865   -4.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -5.2991   -4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -3.6278   -4.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483    0.9089    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -0.7271    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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 48100  1  0
 48101  1  0
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 56108  1  0
 57109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₇

Average Molecular Weight

804.839

Monoisotopic Molecular Weight

804.320450214

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(CC1OC(=O)C=CC1=CC=CC=C1)OC1CC(CCC1C21CO1)C(=O)OC1OC(C)C(O)C(OC(C)=O)C1OC1OC(C)C(O)C(OC(C)=O)C1O

InChI Identifier

InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3

InChI Key

VOTNXJVGRXZYOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Styrene
Ketal
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	2.03	ALOGPS
logP	2.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	224.57 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.18 m³·mol⁻¹	ChemAxon
Polarizability	82.81 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	292.502	30932474
DeepCCS	[M+Na]+	266.868	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phylanthoside,1TMS,isomer #1	CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=CC5=CC=CC=C5)C(C)CO3)C43CO3)OC(C)C(O[Si](C)(C)C)C2OC(C)=O)C1O	5216.7	Semi standard non polar	33892256
Phylanthoside,1TMS,isomer #1	CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=CC5=CC=CC=C5)C(C)CO3)C43CO3)OC(C)C(O[Si](C)(C)C)C2OC(C)=O)C1O	5120.3	Standard non polar	33892256
Phylanthoside,1TMS,isomer #1	CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=CC5=CC=CC=C5)C(C)CO3)C43CO3)OC(C)C(O[Si](C)(C)C)C2OC(C)=O)C1O	7749.0	Standard polar	33892256
Phylanthoside,1TMS,isomer #2	CC(=O)OC1C(O)C(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=CC5=CC=CC=C5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)OC(C)C1O[Si](C)(C)C	5244.5	Semi standard non polar	33892256
Phylanthoside,1TMS,isomer #2	CC(=O)OC1C(O)C(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=CC5=CC=CC=C5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)OC(C)C1O[Si](C)(C)C	5095.7	Standard non polar	33892256
Phylanthoside,1TMS,isomer #2	CC(=O)OC1C(O)C(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=CC5=CC=CC=C5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)OC(C)C1O[Si](C)(C)C	7766.2	Standard polar	33892256
Phylanthoside,1TMS,isomer #3	CC(=O)OC1C(O)C(C)OC(OC(=O)C2CCC3C(C2)OC2(CC(OC(=O)C=CC4=CC=CC=C4)C(C)CO2)C32CO2)C1OC1OC(C)C(O)C(OC(C)=O)C1O[Si](C)(C)C	5242.2	Semi standard non polar	33892256
Phylanthoside,1TMS,isomer #3	CC(=O)OC1C(O)C(C)OC(OC(=O)C2CCC3C(C2)OC2(CC(OC(=O)C=CC4=CC=CC=C4)C(C)CO2)C32CO2)C1OC1OC(C)C(O)C(OC(C)=O)C1O[Si](C)(C)C	5100.9	Standard non polar	33892256
Phylanthoside,1TMS,isomer #3	CC(=O)OC1C(O)C(C)OC(OC(=O)C2CCC3C(C2)OC2(CC(OC(=O)C=CC4=CC=CC=C4)C(C)CO2)C32CO2)C1OC1OC(C)C(O)C(OC(C)=O)C1O[Si](C)(C)C	7792.9	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

294355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

332244

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Phylanthoside (HMDB0256512)

MOL for HMDB0256512 (Phylanthoside)

3D MOL for HMDB0256512 (Phylanthoside)

3D SDF for HMDB0256512 (Phylanthoside)

3D-SDF for HMDB0256512 (Phylanthoside)

PDB for HMDB0256512 (Phylanthoside)

3D PDB for HMDB0256512 (Phylanthoside)

SMILES for HMDB0256512 (Phylanthoside)

INCHI for HMDB0256512 (Phylanthoside)

Structure for HMDB0256512 (Phylanthoside)

3D Structure for HMDB0256512 (Phylanthoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized