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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:47:20 UTC

Update Date

2021-09-26 23:08:27 UTC

HMDB ID

HMDB0254457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Meproscillarin

Description

SCHEMBL1132084 belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. SCHEMBL1132084 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Meproscillarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Meproscillarin 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

  Mrv1533004261503252D          

 39 44  0  0  0  0            999 V2000
   -1.4991   -6.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0254457
     RDKit          3D
Meproscillarin
 83 88  0  0  0  0  0  0  0  0999 V2000
    9.5092   -0.3735   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.3993   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.8258   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.4286   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.6584   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    1.5932   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    0.3863   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.6678    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.0797   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.0601   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.7904   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.8865   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.7439   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.9676    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.3368    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -1.5425    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.5820    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.2623    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -0.1218   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.1529    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -0.4237    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363   -1.6972    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366   -1.9487    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931   -0.9624   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -1.2533   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5598    0.2213   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    0.5053    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682    1.2347    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    1.9381    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.7585    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.3190    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.5367   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.0610   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -1.4992   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -0.9319    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -0.4008    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -1.5371   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    0.5443    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -0.0208    2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    0.4336   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975   -1.3625   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476   -0.1082    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    1.5167    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    2.4494   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.6851   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    1.2195   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -0.3575   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.2727   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.4944   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    2.0629   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.8197   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    2.8796   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.7987   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4394   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.6701    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -0.2827    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.4360    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.8071    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -2.1196    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -2.2514   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    0.8548   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.5968   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -0.8095   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -0.9350    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -2.4893    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9020   -2.9473    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    1.4961    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    1.7911    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    1.1789    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    2.3489    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    2.7479    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    1.1117    2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.3091   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.7921   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.6462   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.7754   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.4437    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.7511    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.3974    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.6744    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -2.0033   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    1.4758    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.3282    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  3  1  0
 35  9  1  0
 32 11  1  0
 30 14  1  0
 30 18  1  0
 27 21  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
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 20 64  1  0
 22 65  1  0
 23 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
M  END

  Mrv1533004261503252D          

 39 44  0  0  0  0            999 V2000
   -1.4991   -6.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254457

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3

> <INCHI_KEY>
RKWPZPDLTYBKCL-UHFFFAOYSA-N

> <FORMULA>
C31H44O8

> <MOLECULAR_WEIGHT>
544.685

> <EXACT_MASS>
544.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.70927750381691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.946290306999998

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.903112337382723

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.277880697158556

> <JCHEM_PKA_STRONGEST_BASIC>
0.2958123651729755

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
144.80549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meproscillarin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254457
     RDKit          3D
Meproscillarin
 83 88  0  0  0  0  0  0  0  0999 V2000
    9.5092   -0.3735   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.3993   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.8258   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.4286   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.6584   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    1.5932   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    0.3863   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.6678    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.0797   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.0601   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.7904   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.8865   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.7439   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.9676    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.3368    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -1.5425    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.5820    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.2623    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -0.1218   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.1529    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -0.4237    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363   -1.6972    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366   -1.9487    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931   -0.9624   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -1.2533   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5598    0.2213   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    0.5053    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682    1.2347    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    1.9381    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.7585    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.3190    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.5367   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.0610   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -1.4992   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -0.9319    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -0.4008    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -1.5371   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    0.5443    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -0.0208    2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    0.4336   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975   -1.3625   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476   -0.1082    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    1.5167    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    2.4494   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.6851   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    1.2195   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -0.3575   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.2727   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.4944   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    2.0629   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.8197   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    2.8796   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.7987   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4394   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.6701    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -0.2827    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.4360    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.8071    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -2.1196    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -2.2514   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    0.8548   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.5968   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -0.8095   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -0.9350    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -2.4893    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9020   -2.9473    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    1.4961    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    1.7911    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    1.1789    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    2.3489    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    2.7479    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    1.1117    2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.3091   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.7921   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.6462   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.7754   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.4437    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.7511    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.3974    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.6744    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -2.0033   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    1.4758    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.3282    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  7 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  3  1  0
 35  9  1  0
 32 11  1  0
 30 14  1  0
 30 18  1  0
 27 21  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
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      -2.798 -11.363   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.737  -6.112   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.247   1.042   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.772   0.832   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.717   2.047   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.759  -9.644   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   14   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   12   28                                                  
CONECT   28   27    9                                                       
CONECT   29   19   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36    7   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0254457
HETATM    1  C1  UNL     1       9.509  -0.373  -0.503  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.135  -0.399  -0.599  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.620   0.826  -0.196  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.735   1.429  -1.250  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.806   0.658  -2.555  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.422   1.593  -0.823  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.823   0.386  -0.479  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.599   0.668   0.127  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.532   0.080  -0.516  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.466   1.060  -0.886  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.188   0.790  -0.946  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.738   1.886  -1.333  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.062   1.744  -0.641  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.011   0.968   0.631  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.292  -0.337   0.585  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.067  -1.543   0.979  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.523  -1.582   0.764  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.222  -0.262   0.642  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.723  -0.122  -0.735  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.440  -0.153   1.577  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.711  -0.424   0.896  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.236  -1.697   0.999  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.437  -1.949   0.373  1.00  0.00           C  
HETATM   24  C21 UNL     1      -9.093  -0.962  -0.334  1.00  0.00           C  
HETATM   25  O4  UNL     1     -10.185  -1.253  -0.883  1.00  0.00           O  
HETATM   26  O5  UNL     1      -8.560   0.221  -0.402  1.00  0.00           O  
HETATM   27  C22 UNL     1      -7.421   0.505   0.178  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.368   1.235   2.172  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.241   1.938   1.389  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.340   0.759   1.226  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.087   0.319   2.559  1.00  0.00           O  
HETATM   32  C26 UNL     1      -0.428  -0.537  -0.659  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.168  -1.061  -1.840  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.702  -1.499  -0.387  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.829  -0.932   0.400  1.00  0.00           C  
HETATM   36  C30 UNL     1       5.640  -0.401   0.518  1.00  0.00           C  
HETATM   37  O7  UNL     1       6.208  -1.537  -0.011  1.00  0.00           O  
HETATM   38  C31 UNL     1       6.732   0.544   1.021  1.00  0.00           C  
HETATM   39  O8  UNL     1       7.447  -0.021   2.056  1.00  0.00           O  
HETATM   40  H1  UNL     1       9.921   0.434  -1.159  1.00  0.00           H  
HETATM   41  H2  UNL     1       9.898  -1.362  -0.815  1.00  0.00           H  
HETATM   42  H3  UNL     1       9.848  -0.108   0.529  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.456   1.517   0.102  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.123   2.449  -1.472  1.00  0.00           H  
HETATM   45  H6  UNL     1       7.861   0.685  -2.898  1.00  0.00           H  
HETATM   46  H7  UNL     1       6.210   1.220  -3.307  1.00  0.00           H  
HETATM   47  H8  UNL     1       6.418  -0.358  -2.486  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.693  -0.273  -1.382  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.896  -0.494  -1.385  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.817   2.063  -1.116  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.838   1.820  -2.453  1.00  0.00           H  
HETATM   52  H13 UNL     1      -0.265   2.880  -1.154  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.371   2.799  -0.359  1.00  0.00           H  
HETATM   54  H15 UNL     1      -2.793   1.439  -1.383  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.482   1.670   1.359  1.00  0.00           H  
HETATM   56  H17 UNL     1      -0.463  -0.283   1.372  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.623  -2.436   0.457  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.887  -1.807   2.069  1.00  0.00           H  
HETATM   59  H20 UNL     1      -4.039  -2.120   1.617  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.784  -2.251  -0.110  1.00  0.00           H  
HETATM   61  H22 UNL     1      -5.079   0.855  -1.058  1.00  0.00           H  
HETATM   62  H23 UNL     1      -4.035  -0.597  -1.505  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.622  -0.810  -0.826  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.255  -0.935   2.371  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.726  -2.489   1.556  1.00  0.00           H  
HETATM   66  H27 UNL     1      -8.902  -2.947   0.421  1.00  0.00           H  
HETATM   67  H28 UNL     1      -7.056   1.496   0.073  1.00  0.00           H  
HETATM   68  H29 UNL     1      -6.302   1.791   2.120  1.00  0.00           H  
HETATM   69  H30 UNL     1      -5.041   1.179   3.233  1.00  0.00           H  
HETATM   70  H31 UNL     1      -4.618   2.349   0.444  1.00  0.00           H  
HETATM   71  H32 UNL     1      -3.792   2.748   1.974  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.679   1.112   2.998  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.613  -0.309  -2.501  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.960  -1.792  -1.576  1.00  0.00           H  
HETATM   75  H36 UNL     1      -0.463  -1.646  -2.499  1.00  0.00           H  
HETATM   76  H37 UNL     1       1.114  -1.775  -1.403  1.00  0.00           H  
HETATM   77  H38 UNL     1       0.381  -2.444   0.065  1.00  0.00           H  
HETATM   78  H39 UNL     1       2.513  -1.751   0.673  1.00  0.00           H  
HETATM   79  H40 UNL     1       1.568  -0.397   1.309  1.00  0.00           H  
HETATM   80  H41 UNL     1       5.046  -0.674   1.429  1.00  0.00           H  
HETATM   81  H42 UNL     1       5.651  -2.003  -0.668  1.00  0.00           H  
HETATM   82  H43 UNL     1       6.195   1.476   1.328  1.00  0.00           H  
HETATM   83  H44 UNL     1       7.039   0.328   2.905  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4   38   43
CONECT    4    5    6   44
CONECT    5   45   46   47
CONECT    6    7
CONECT    7    8   36   48
CONECT    8    9
CONECT    9   10   35   49
CONECT   10   11   11   50
CONECT   11   12   32
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   30   55
CONECT   15   16   32   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   20   30
CONECT   19   61   62   63
CONECT   20   21   28   64
CONECT   21   22   27   27
CONECT   22   23   23   65
CONECT   23   24   66
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   67
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   31
CONECT   31   72
CONECT   32   33   34
CONECT   33   73   74   75
CONECT   34   35   76   77
CONECT   35   78   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   82
CONECT   39   83
END

HMDB0254457
     RDKit          3D
Meproscillarin
 83 88  0  0  0  0  0  0  0  0999 V2000
    9.5092   -0.3735   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.3993   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.8258   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.4286   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    0.6584   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    1.5932   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    0.3863   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.6678    0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.0797   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.0601   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.7904   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.8865   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.7439   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.9676    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -0.3368    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -1.5425    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.5820    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -0.2623    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -0.1218   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.1529    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -0.4237    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363   -1.6972    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366   -1.9487    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0931   -0.9624   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1854   -1.2533   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5598    0.2213   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    0.5053    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682    1.2347    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    1.9381    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.7585    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.3190    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.5367   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.0610   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -1.4992   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -0.9319    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6398   -0.4008    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -1.5371   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324    0.5443    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -0.0208    2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    0.4336   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975   -1.3625   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476   -0.1082    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    1.5167    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226    2.4494   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.6851   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    1.2195   -3.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -0.3575   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.2727   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -0.4944   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    2.0629   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.8197   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    2.8796   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.7987   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4394   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    1.6701    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -0.2827    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.4360    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.8071    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -2.1196    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -2.2514   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    0.8548   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.5968   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -0.8095   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -0.9350    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -2.4893    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9020   -2.9473    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    1.4961    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    1.7911    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    1.1789    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183    2.3489    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    2.7479    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    1.1117    2.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.3091   -2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.7921   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.6462   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.7754   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.4437    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -1.7511    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.3974    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.6744    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -2.0033   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1947    1.4758    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.3282    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₈

Average Molecular Weight

544.685

Monoisotopic Molecular Weight

544.303618377

IUPAC Name

5-{5-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

Traditional Name

meproscillarin

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3

InChI Key

RKWPZPDLTYBKCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Monosaccharide
Pyran
Oxane
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.85	ALOGPS
logP	2.95	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.81 m³·mol⁻¹	ChemAxon
Polarizability	59.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.338	30932474
DeepCCS	[M-H]-	227.942	30932474
DeepCCS	[M-2H]-	260.825	30932474
DeepCCS	[M+Na]+	236.25	30932474
AllCCS	[M+H]+	231.6	32859911
AllCCS	[M+H-H2O]+	230.4	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	232.9	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	216.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Meproscillarin	COC1C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C1O	3455.0	Standard polar	33892256
Meproscillarin	COC1C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C1O	4038.6	Standard non polar	33892256
Meproscillarin	COC1C(C)OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C1O	4718.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Meproscillarin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meproscillarin 10V, Positive-QTOF	splash10-0002-0124090000-572ab584d3c55b5bfa8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meproscillarin 20V, Positive-QTOF	splash10-014i-3398840000-185603ebc8ecb45a1d77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meproscillarin 40V, Positive-QTOF	splash10-00ke-9636100000-52629e745f2223d60942	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meproscillarin 10V, Negative-QTOF	splash10-0006-0001090000-8f56ca1fa58ab7700ab2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meproscillarin 20V, Negative-QTOF	splash10-001l-3009560000-f29868cd1512dfa27493	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Meproscillarin 40V, Negative-QTOF	splash10-01po-8208940000-64514ac99ebc54b1328a	2021-10-12	Wishart Lab	View Spectrum

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

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

23447013

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 Meproscillarin (HMDB0254457)

MOL for HMDB0254457 (Meproscillarin)

3D MOL for HMDB0254457 (Meproscillarin)

3D SDF for HMDB0254457 (Meproscillarin)

3D-SDF for HMDB0254457 (Meproscillarin)

PDB for HMDB0254457 (Meproscillarin)

3D PDB for HMDB0254457 (Meproscillarin)

SMILES for HMDB0254457 (Meproscillarin)

INCHI for HMDB0254457 (Meproscillarin)

Structure for HMDB0254457 (Meproscillarin)

3D Structure for HMDB0254457 (Meproscillarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra