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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:00:11 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033289

Secondary Accession Numbers

HMDB33289

Metabolite Identification

Common Name

Aurasperone E

Description

Aurasperone E belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on Aurasperone E.

Structure

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


  Mrv0541 05061307022D          

 43 48  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    4.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21  9  2  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 23  1  0  0  0  0
 29 26  2  0  0  0  0
 30 22  2  0  0  0  0
 30 27  1  0  0  0  0
 31 24  2  0  0  0  0
 31 26  1  0  0  0  0
 32  2  1  0  0  0  0
 32 12  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 32  1  0  0  0  0
 38  3  1  0  0  0  0
 38 15  1  0  0  0  0
 39  4  1  0  0  0  0
 39 19  1  0  0  0  0
 40  5  1  0  0  0  0
 40 20  1  0  0  0  0
 41  6  1  0  0  0  0
 41 30  1  0  0  0  0
 42 13  1  0  0  0  0
 42 31  1  0  0  0  0
 43 21  1  0  0  0  0
 43 32  1  0  0  0  0
M  END

HMDB0033289
     RDKit          3D
Aurasperone E
 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.2981   -2.3328    3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -2.2089    2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.1065    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -2.8473    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -2.5748   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -3.6559   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -4.8624   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -1.3595   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.8062   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -1.6490   -3.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.4589   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.9779   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265    0.1279   -4.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.2445   -4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    3.1393   -3.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    4.5323   -4.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    2.6577   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.3867   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.9619   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.6283   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    2.4289    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    3.2959    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    3.8925    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.5038    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.7215    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.6281    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.8084    2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.0095    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    0.0891    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.6496   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.9120    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.8382   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    0.0383   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.1975   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.9087    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -1.9803    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -0.6947    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.1207    3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -0.7602    4.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.2156    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6572    3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.4082   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.6524    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.6920    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -3.3422    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.8601    3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -3.8899    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -5.2252   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -5.6921   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -5.0140   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -2.5654   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.6730   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    4.8033   -4.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    4.4975   -5.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    5.2558   -3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    4.8721    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    3.2469    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    4.1573    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    3.0801    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    2.2723    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.2176   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -1.4388   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.0367   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.3684   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -0.1200    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -1.6637    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -1.5433    4.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -0.0863    5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -1.2659    4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    1.6907    4.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -0.0687    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 19 42  1  0
 42 43  2  0
 43  3  1  0
 42  8  1  0
 18 11  1  0
 32 20  1  0
 31 25  1  0
 41 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 30 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 37 65  1  0
 37 66  1  0
 39 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 43 71  1  0
M  END


  Mrv0541 05061307022D          

 43 48  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    4.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21  9  2  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  2  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 23  1  0  0  0  0
 29 26  2  0  0  0  0
 30 22  2  0  0  0  0
 30 27  1  0  0  0  0
 31 24  2  0  0  0  0
 31 26  1  0  0  0  0
 32  2  1  0  0  0  0
 32 12  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 32  1  0  0  0  0
 38  3  1  0  0  0  0
 38 15  1  0  0  0  0
 39  4  1  0  0  0  0
 39 19  1  0  0  0  0
 40  5  1  0  0  0  0
 40 20  1  0  0  0  0
 41  6  1  0  0  0  0
 41 30  1  0  0  0  0
 42 13  1  0  0  0  0
 42 31  1  0  0  0  0
 43 21  1  0  0  0  0
 43 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033289

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(OC)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O11/c1-13-7-17(33)26-29(36)23-16(10-15(38-3)11-20(23)40-5)24(31(26)42-13)27-19(39-4)8-14-9-21-25(18(34)12-32(2,37)43-21)28(35)22(14)30(27)41-6/h7-11,35-37H,12H2,1-6H3

> <INCHI_KEY>
XQLGSHUQZMPBGG-UHFFFAOYSA-N

> <FORMULA>
C32H28O11

> <MOLECULAR_WEIGHT>
588.5581

> <EXACT_MASS>
588.163161738

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
60.43614046037352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6,8-dimethoxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.782073234666665

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.276850268801473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.833828186808266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158622019967329

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
156.01639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-6,8-dimethoxy-2-methyl-3H-naphtho[2,3-b]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033289
     RDKit          3D
Aurasperone E
 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.2981   -2.3328    3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -2.2089    2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.1065    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -2.8473    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -2.5748   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -3.6559   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -4.8624   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -1.3595   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.8062   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -1.6490   -3.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.4589   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.9779   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265    0.1279   -4.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.2445   -4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    3.1393   -3.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    4.5323   -4.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    2.6577   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.3867   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.9619   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.6283   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    2.4289    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    3.2959    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    3.8925    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.5038    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.7215    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.6281    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.8084    2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.0095    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    0.0891    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.6496   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.9120    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.8382   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    0.0383   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.1975   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.9087    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -1.9803    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -0.6947    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.1207    3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -0.7602    4.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.2156    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6572    3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.4082   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.6524    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.6920    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -3.3422    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.8601    3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -3.8899    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -5.2252   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -5.6921   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -5.0140   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -2.5654   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.6730   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    4.8033   -4.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    4.4975   -5.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    5.2558   -3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    4.8721    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    3.2469    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    4.1573    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    3.0801    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    2.2723    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.2176   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -1.4388   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.0367   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.3684   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -0.1200    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -1.6637    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -1.5433    4.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -0.0863    5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -1.2659    4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    1.6907    4.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -0.0687    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 19 42  1  0
 42 43  2  0
 43  3  1  0
 42  8  1  0
 18 11  1  0
 32 20  1  0
 31 25  1  0
 41 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 30 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 37 65  1  0
 37 66  1  0
 39 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 43 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.326   8.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.346   8.110   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   32                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   13   17                                                       
CONECT    8   14   19                                                       
CONECT    9   14   21                                                       
CONECT   10   15   16                                                       
CONECT   11   15   20                                                       
CONECT   12   18   32                                                       
CONECT   13    1    7   42                                                  
CONECT   14    8    9   22                                                  
CONECT   15   10   11   38                                                  
CONECT   16   10   23   24                                                  
CONECT   17    7   26   33                                                  
CONECT   18   12   25   34                                                  
CONECT   19    8   27   39                                                  
CONECT   20   11   23   40                                                  
CONECT   21    9   25   43                                                  
CONECT   22   14   28   30                                                  
CONECT   23   16   20   29                                                  
CONECT   24   16   27   31                                                  
CONECT   25   18   21   28                                                  
CONECT   26   17   29   31                                                  
CONECT   27   19   24   30                                                  
CONECT   28   22   25   35                                                  
CONECT   29   23   26   36                                                  
CONECT   30   22   27   41                                                  
CONECT   31   24   26   42                                                  
CONECT   32    2   12   37   43                                             
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   32                                                            
CONECT   38    3   15                                                       
CONECT   39    4   19                                                       
CONECT   40    5   20                                                       
CONECT   41    6   30                                                       
CONECT   42   13   31                                                       
CONECT   43   21   32                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0033289
HETATM    1  C1  UNL     1      -0.298  -2.333   3.146  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.923  -2.209   2.002  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.530  -2.107   0.899  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.228  -2.847   0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.827  -2.575  -1.062  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.509  -3.656  -1.825  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.476  -4.862  -1.168  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.740  -1.359  -1.564  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.324  -0.806  -2.643  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.113  -1.649  -3.435  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.254   0.459  -3.067  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.918   0.978  -4.157  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.627   0.128  -4.807  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.820   2.245  -4.478  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.011   3.139  -3.704  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.043   4.532  -4.241  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.409   2.658  -2.713  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.450   1.387  -2.304  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.827   0.962  -1.235  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.643   1.628  -0.533  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.800   2.429   0.538  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.910   3.296   0.659  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.068   3.893   1.979  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.173   2.504   1.538  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.316   1.721   1.333  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.256   1.628   2.375  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.318   0.808   2.319  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.513   0.009   1.176  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.622   0.089   0.170  1.00  0.00           C  
HETATM   30  O7  UNL     1       2.773  -0.650  -0.995  1.00  0.00           O  
HETATM   31  C24 UNL     1       1.523   0.912   0.229  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.522   0.838  -0.762  1.00  0.00           C  
HETATM   33  O8  UNL     1       0.719   0.038  -1.818  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.579  -1.198  -2.282  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.594  -0.909   1.204  1.00  0.00           C  
HETATM   36  O9  UNL     1       4.494  -1.980   0.527  1.00  0.00           O  
HETATM   37  C28 UNL     1       5.845  -0.695   1.989  1.00  0.00           C  
HETATM   38  C29 UNL     1       5.540   0.121   3.236  1.00  0.00           C  
HETATM   39  C30 UNL     1       5.786  -0.760   4.461  1.00  0.00           C  
HETATM   40  O10 UNL     1       6.433   1.216   3.340  1.00  0.00           O  
HETATM   41  O11 UNL     1       4.265   0.657   3.297  1.00  0.00           O  
HETATM   42  C31 UNL     1      -1.961  -0.408  -0.805  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.356  -0.652   0.361  1.00  0.00           C  
HETATM   44  H1  UNL     1       0.643  -1.692   3.235  1.00  0.00           H  
HETATM   45  H2  UNL     1       0.013  -3.342   3.550  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.964  -1.860   3.973  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.480  -3.890   0.544  1.00  0.00           H  
HETATM   48  H5  UNL     1      -4.286  -5.225  -0.598  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.375  -5.692  -2.015  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.496  -5.014  -0.645  1.00  0.00           H  
HETATM   51  H8  UNL     1      -4.291  -2.565  -3.387  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.357   2.673  -5.322  1.00  0.00           H  
HETATM   53  H10 UNL     1      -4.161   4.803  -4.319  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.717   4.498  -5.333  1.00  0.00           H  
HETATM   55  H12 UNL     1      -2.563   5.256  -3.628  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.543   4.872   1.881  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.781   3.247   2.773  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.171   4.157   2.028  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.120   3.080   2.434  1.00  0.00           H  
HETATM   60  H17 UNL     1       2.075   2.272   3.233  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.538  -1.218  -1.223  1.00  0.00           H  
HETATM   62  H19 UNL     1       1.391  -1.439  -3.055  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.601  -2.037  -1.529  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.358  -1.368  -2.907  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.595  -0.120   1.404  1.00  0.00           H  
HETATM   66  H23 UNL     1       6.287  -1.664   2.200  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.042  -1.543   4.613  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.882  -0.086   5.343  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.766  -1.266   4.216  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.209   1.691   4.191  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.825  -0.069   1.027  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   47
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   48   49   50
CONECT    8    9   42
CONECT    9   10   11   11
CONECT   10   51
CONECT   11   12   18
CONECT   12   13   13   14
CONECT   14   15   15   52
CONECT   15   16   17
CONECT   16   53   54   55
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   42
CONECT   20   21   21   32
CONECT   21   22   24
CONECT   22   23
CONECT   23   56   57   58
CONECT   24   25   25   59
CONECT   25   26   31
CONECT   26   27   27   60
CONECT   27   28   41
CONECT   28   29   29   35
CONECT   29   30   31
CONECT   30   61
CONECT   31   32   32
CONECT   32   33
CONECT   33   34
CONECT   34   62   63   64
CONECT   35   36   36   37
CONECT   37   38   65   66
CONECT   38   39   40   41
CONECT   39   67   68   69
CONECT   40   70
CONECT   42   43   43
CONECT   43   71
END

HMDB0033289
     RDKit          3D
Aurasperone E
 71 76  0  0  0  0  0  0  0  0999 V2000
   -0.2981   -2.3328    3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -2.2089    2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.1065    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -2.8473    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -2.5748   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -3.6559   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -4.8624   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -1.3595   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.8062   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -1.6490   -3.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.4589   -3.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.9779   -4.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265    0.1279   -4.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.2445   -4.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    3.1393   -3.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    4.5323   -4.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    2.6577   -2.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.3867   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    0.9619   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    1.6283   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    2.4289    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    3.2959    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    3.8925    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    2.5038    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.7215    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.6281    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.8084    2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.0095    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    0.0891    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -0.6496   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.9120    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.8382   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    0.0383   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -1.1975   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -0.9087    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -1.9803    0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -0.6947    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    0.1207    3.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857   -0.7602    4.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.2156    3.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6572    3.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.4082   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -0.6524    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.6920    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -3.3422    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.8601    3.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -3.8899    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -5.2252   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -5.6921   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -5.0140   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -2.5654   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.6730   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    4.8033   -4.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    4.4975   -5.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    5.2558   -3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    4.8721    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    3.2469    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    4.1573    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    3.0801    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    2.2723    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.2176   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -1.4388   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.0367   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.3684   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -0.1200    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -1.6637    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -1.5433    4.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -0.0863    5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663   -1.2659    4.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    1.6907    4.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -0.0687    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 19 42  1  0
 42 43  2  0
 43  3  1  0
 42  8  1  0
 18 11  1  0
 32 20  1  0
 31 25  1  0
 41 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 30 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 37 65  1  0
 37 66  1  0
 39 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 43 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fonsecinone D	HMDB

Chemical Formula

C₃₂H₂₈O₁₁

Average Molecular Weight

588.5581

Monoisotopic Molecular Weight

588.163161738

IUPAC Name

2,5-dihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-6,8-dimethoxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one

Traditional Name

2,5-dihydroxy-7-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-6,8-dimethoxy-2-methyl-3H-naphtho[2,3-b]pyran-4-one

CAS Registry Number

95272-15-4

SMILES

COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(OC)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1

InChI Identifier

InChI=1S/C32H28O11/c1-13-7-17(33)26-29(36)23-16(10-15(38-3)11-20(23)40-5)24(31(26)42-13)27-19(39-4)8-14-9-21-25(18(34)12-32(2,37)43-21)28(35)22(14)30(27)41-6/h7-11,35-37H,12H2,1-6H3

InChI Key

XQLGSHUQZMPBGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Benzochromone
Naphthopyranone
Chromone
1-naphthol
Chromane
Benzopyran
Naphthalene
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Ketone
Hemiacetal
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033289)

Cellular substructure

Membrane (HMDB: HMDB0033289)

Source

Exogenous

Food

Food (HMDB: HMDB0033289)

Not Available

Nutrient (HMDB: HMDB0033289)

Environmental role

Environmental contaminant (HMDB: HMDB0033289)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 - 170 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	3.67	ALOGPS
logP	4.78	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.02 m³·mol⁻¹	ChemAxon
Polarizability	60.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.829	30932474
DeepCCS	[M-H]-	230.934	30932474
DeepCCS	[M-2H]-	264.173	30932474
DeepCCS	[M+Na]+	238.529	30932474
AllCCS	[M+H]+	236.4	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.3	32859911
AllCCS	[M-H]-	239.0	32859911
AllCCS	[M+Na-2H]-	240.7	32859911
AllCCS	[M+HCOO]-	242.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aurasperone E	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(OC)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1	6658.6	Standard polar	33892256
Aurasperone E	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(OC)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1	4467.0	Standard non polar	33892256
Aurasperone E	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(OC)C=C3C=C4OC(C)(O)CC(=O)C4=C(O)C3=C2OC)C(OC)=C1	5042.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aurasperone E,1TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4786.1	Semi standard non polar	33892256
Aurasperone E,1TMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4807.2	Semi standard non polar	33892256
Aurasperone E,1TMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4788.4	Semi standard non polar	33892256
Aurasperone E,2TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4666.1	Semi standard non polar	33892256
Aurasperone E,2TMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4667.3	Semi standard non polar	33892256
Aurasperone E,2TMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4701.5	Semi standard non polar	33892256
Aurasperone E,3TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4553.5	Semi standard non polar	33892256
Aurasperone E,1TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4961.5	Semi standard non polar	33892256
Aurasperone E,1TBDMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4974.4	Semi standard non polar	33892256
Aurasperone E,1TBDMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	4955.3	Semi standard non polar	33892256
Aurasperone E,2TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	5014.0	Semi standard non polar	33892256
Aurasperone E,2TBDMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	5029.8	Semi standard non polar	33892256
Aurasperone E,2TBDMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(OC)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	5065.8	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 - Aurasperone E GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0000090000-6b53153b26614d413ee7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (1 TMS) - 70eV, Positive	splash10-0005-0000019000-b86cf64b3e64525f3055	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS ("Aurasperone E,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone E GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Aurasperone E 10V, Positive-QTOF	splash10-0079-0000090000-65da1fa47c5b01e8dad1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 20V, Positive-QTOF	splash10-05g0-0000090000-65cae7ccd123060cb008	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 40V, Positive-QTOF	splash10-0002-0000980000-7faded926007233596fd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 10V, Negative-QTOF	splash10-000i-0000290000-07c0f882c2ea7aecddbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 20V, Negative-QTOF	splash10-0f79-0000290000-427e838863cf7712a2ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 40V, Negative-QTOF	splash10-06rj-3000890000-9b9c9df1c29f4a072f60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 10V, Positive-QTOF	splash10-000i-0000090000-291995f878187b2aaa5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 20V, Positive-QTOF	splash10-0079-0000090000-3e33bf44425bd0751126	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 40V, Positive-QTOF	splash10-0079-0000790000-7985473bf48500cb224c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 10V, Negative-QTOF	splash10-000i-0000090000-3c414847b8a8e102f97e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 20V, Negative-QTOF	splash10-000i-0000090000-c8e3350164c65b5c43b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone E 40V, Negative-QTOF	splash10-0a4u-2000290000-707407ec33d35e06bb2b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011313

KNApSAcK ID

C00034442

Chemspider ID

163514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188114

PDB ID

Not Available

ChEBI ID

169831

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Aurasperone E (HMDB0033289)

MOL for HMDB0033289 (Aurasperone E)

3D MOL for HMDB0033289 (Aurasperone E)

3D SDF for HMDB0033289 (Aurasperone E)

3D-SDF for HMDB0033289 (Aurasperone E)

PDB for HMDB0033289 (Aurasperone E)

3D PDB for HMDB0033289 (Aurasperone E)

SMILES for HMDB0033289 (Aurasperone E)

INCHI for HMDB0033289 (Aurasperone E)

Structure for HMDB0033289 (Aurasperone E)

3D Structure for HMDB0033289 (Aurasperone E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra