MiMeDB: Showing metabocard for aurasperone B (MMDBc0054352)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:08:24 UTC

Update Date

2024-04-30 20:52:41 UTC

Metabolite ID

MMDBc0054352

Metabolite Identification

Common Name

aurasperone B

Description

Aurasperone B is a mycotoxin from Aspergillus niger, Aspergillus awamori and Aspergillus fonsecaeu

Structure

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


  Mrv0541 05061305332D          

 44 49  0  0  0  0            999 V2000
    3.7565   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.4623    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 21  2  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31 11  1  0  0  0  0
 32  2  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  2  0  0  0  0
 34 17  2  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39  3  1  0  0  0  0
 39 14  1  0  0  0  0
 40  4  1  0  0  0  0
 40 18  1  0  0  0  0
 41  5  1  0  0  0  0
 41 19  1  0  0  0  0
 42  6  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 31  1  0  0  0  0
 44 30  1  0  0  0  0
 44 32  1  0  0  0  0
M  END

HMDB0030857
     RDKit          3D
Aurasperone B
 74 79  0  0  0  0  0  0  0  0999 V2000
   -3.7415   -4.7595    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -3.8626    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -2.5833    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.1569    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.8612    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.4797    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.2879    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.0058    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    1.2718   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    1.7976    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    2.0846   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    1.6375   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.3624   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -0.1356   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.7675   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.9014   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.5295   -3.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -1.2603   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.1530   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.6594   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.5490   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.9314    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.4250    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.1879    2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -0.5247    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.0285    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.5851    1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.9618    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.8395    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.7726    3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.8218    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -1.3457    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.2309   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -2.2649    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -2.0137   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.4426    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.7185    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.4997   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.8760   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    4.6764   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    4.2758   -2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2635   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.4520   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.9487   -0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -4.2706    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -5.1598    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -5.6083    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.7926    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3122   -2.1204    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -1.7380    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097   -0.7310    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588    1.5317    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -2.6151   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.0875   -4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -1.4396   -4.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.7558   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.1449   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4127    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.4050    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2738    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    2.5133    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -1.4364    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    0.2358    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    0.7034   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -0.5560   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.0150   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.9010    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.1077    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    5.7431   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    4.5357    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    4.4318   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    3.6937   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    5.3397   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    4.0916   -2.9281 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
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 13 14  1  0
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 36 37  2  0
 12 38  1  0
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 43 44  2  0
 37  3  1  0
 36  8  1  0
 43 11  1  0
 26 14  1  0
 25 19  1  0
 35 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 17 53  1  0
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 18 56  1  0
 20 57  1  0
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 28 60  1  0
 28 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 37 68  1  0
 40 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
 42 74  1  0
M  END


  Mrv0541 05061305332D          

 44 49  0  0  0  0            999 V2000
    3.7565   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    0.4623    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20  8  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 21  2  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31 11  1  0  0  0  0
 32  2  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  2  0  0  0  0
 34 17  2  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39  3  1  0  0  0  0
 39 14  1  0  0  0  0
 40  4  1  0  0  0  0
 40 18  1  0  0  0  0
 41  5  1  0  0  0  0
 41 19  1  0  0  0  0
 42  6  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 31  1  0  0  0  0
 44 30  1  0  0  0  0
 44 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054352

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3

> <INCHI_KEY>
VIFQAHKDYKZMMS-UHFFFAOYSA-N

> <FORMULA>
C32H30O12

> <MOLECULAR_WEIGHT>
606.5734

> <EXACT_MASS>
606.173726424

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
61.38674896603595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
4.105922577333332

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.490367431155626

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.876529942167428

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158621447726984

> <JCHEM_POLAR_SURFACE_AREA>
170.43999999999997

> <JCHEM_REFRACTIVITY>
156.0252

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030857
     RDKit          3D
Aurasperone B
 74 79  0  0  0  0  0  0  0  0999 V2000
   -3.7415   -4.7595    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -3.8626    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -2.5833    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.1569    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.8612    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.4797    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.2879    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.0058    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    1.2718   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    1.7976    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    2.0846   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    1.6375   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.3624   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -0.1356   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.7675   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.9014   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.5295   -3.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -1.2603   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.1530   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.6594   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.5490   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.9314    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.4250    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.1879    2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -0.5247    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.0285    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.5851    1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.9618    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.8395    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.7726    3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.8218    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -1.3457    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.2309   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -2.2649    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -2.0137   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.4426    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.7185    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.4997   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.8760   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    4.6764   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    4.2758   -2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2635   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.4520   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.9487   -0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -4.2706    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -5.1598    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -5.6083    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.7926    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3122   -2.1204    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -1.7380    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097   -0.7310    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588    1.5317    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -2.6151   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.0875   -4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -1.4396   -4.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.7558   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.1449   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4127    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.4050    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2738    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    2.5133    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -1.4364    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    0.2358    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    0.7034   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -0.5560   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.0150   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.9010    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.1077    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    5.7431   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    4.5357    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    4.4318   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    3.6937   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    5.3397   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    4.0916   -2.9281 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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 13 36  1  0
 36 37  2  0
 12 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 37  3  1  0
 36  8  1  0
 43 11  1  0
 26 14  1  0
 25 19  1  0
 35 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 37 68  1  0
 40 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
 42 74  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       7.012  -8.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.807   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.992  -8.880   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.183   2.577   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   13   18                                                       
CONECT    8   13   20                                                       
CONECT    9   14   15                                                       
CONECT   10   14   19                                                       
CONECT   11   16   31                                                       
CONECT   12   17   32                                                       
CONECT   13    7    8   21                                                  
CONECT   14    9   10   39                                                  
CONECT   15    9   22   23                                                  
CONECT   16   11   24   33                                                  
CONECT   17   12   25   34                                                  
CONECT   18    7   26   40                                                  
CONECT   19   10   22   41                                                  
CONECT   20    8   24   43                                                  
CONECT   21   13   27   29                                                  
CONECT   22   15   19   28                                                  
CONECT   23   15   26   30                                                  
CONECT   24   16   20   27                                                  
CONECT   25   17   28   30                                                  
CONECT   26   18   23   29                                                  
CONECT   27   21   24   35                                                  
CONECT   28   22   25   36                                                  
CONECT   29   21   26   42                                                  
CONECT   30   23   25   44                                                  
CONECT   31    1   11   37   43                                             
CONECT   32    2   12   38   44                                             
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39    3   14                                                       
CONECT   40    4   18                                                       
CONECT   41    5   19                                                       
CONECT   42    6   29                                                       
CONECT   43   20   31                                                       
CONECT   44   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0030857
HETATM    1  C1  UNL     1      -3.742  -4.760   2.051  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.816  -3.863   1.487  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.149  -2.583   1.091  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.441  -2.157   1.251  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.805  -0.861   0.858  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.112  -0.480   1.038  1.00  0.00           O  
HETATM    7  C5  UNL     1      -7.111  -1.288   1.588  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.877  -0.006   0.308  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.252   1.272  -0.077  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.504   1.798   0.036  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.241   2.085  -0.632  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.951   1.637  -0.784  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.586   0.362  -0.397  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.228  -0.136  -0.544  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.118  -0.767  -1.745  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.820  -0.901  -2.749  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.479  -1.530  -3.944  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.390  -1.260  -1.939  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.363  -1.153  -0.970  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.629  -1.659  -1.201  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.583  -1.549  -0.239  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.265  -0.931   0.952  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.007  -0.425   1.187  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.661   0.188   2.343  1.00  0.00           O  
HETATM   25  C20 UNL     1       2.002  -0.525   0.212  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.740  -0.028   0.421  1.00  0.00           C  
HETATM   27  O6  UNL     1       0.437   0.585   1.615  1.00  0.00           O  
HETATM   28  C22 UNL     1       0.621   1.962   1.758  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.312  -0.840   1.952  1.00  0.00           C  
HETATM   30  O7  UNL     1       4.995  -0.773   3.157  1.00  0.00           O  
HETATM   31  C24 UNL     1       6.758  -0.822   1.602  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.001  -1.346   0.206  1.00  0.00           C  
HETATM   33  C26 UNL     1       7.421  -0.231  -0.740  1.00  0.00           C  
HETATM   34  O8  UNL     1       8.048  -2.265   0.266  1.00  0.00           O  
HETATM   35  O9  UNL     1       5.886  -2.014  -0.346  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.564  -0.443   0.146  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.218  -1.718   0.538  1.00  0.00           C  
HETATM   38  O10 UNL     1      -1.032   2.500  -1.334  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.148   3.876  -1.484  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.674   4.676  -0.290  1.00  0.00           C  
HETATM   41  O11 UNL     1      -0.341   4.276  -2.560  1.00  0.00           O  
HETATM   42  C31 UNL     1      -2.556   4.263  -1.821  1.00  0.00           C  
HETATM   43  C32 UNL     1      -3.543   3.452  -1.072  1.00  0.00           C  
HETATM   44  O12 UNL     1      -4.660   3.949  -0.809  1.00  0.00           O  
HETATM   45  H1  UNL     1      -4.379  -4.271   2.840  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.442  -5.160   1.284  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.253  -5.608   2.558  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.196  -2.793   1.676  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.312  -2.120   0.881  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.711  -1.738   2.539  1.00  0.00           H  
HETATM   51  H7  UNL     1      -8.010  -0.731   1.885  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.359   1.532   0.348  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.246  -2.615  -3.819  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.381  -1.087  -4.461  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.345  -1.440  -4.650  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.667  -1.756  -2.877  1.00  0.00           H  
HETATM   57  H13 UNL     1       3.884  -2.145  -2.132  1.00  0.00           H  
HETATM   58  H14 UNL     1       3.105   0.413   3.174  1.00  0.00           H  
HETATM   59  H15 UNL     1       1.349   2.405   1.054  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.937   2.274   2.780  1.00  0.00           H  
HETATM   61  H17 UNL     1      -0.351   2.513   1.602  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.270  -1.436   2.369  1.00  0.00           H  
HETATM   63  H19 UNL     1       7.092   0.236   1.644  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.652   0.703  -0.190  1.00  0.00           H  
HETATM   65  H21 UNL     1       8.254  -0.556  -1.405  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.565  -0.015  -1.442  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.849  -1.901   0.718  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.213  -2.108   0.434  1.00  0.00           H  
HETATM   69  H25 UNL     1      -0.729   5.743  -0.578  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.293   4.536   0.606  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.377   4.432  -0.091  1.00  0.00           H  
HETATM   72  H28 UNL     1       0.456   3.694  -2.629  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.688   5.340  -1.577  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.698   4.092  -2.928  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   48
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   49   50   51
CONECT    8    9   36
CONECT    9   10   11   11
CONECT   10   52
CONECT   11   12   43
CONECT   12   13   13   38
CONECT   13   14   36
CONECT   14   15   15   26
CONECT   15   16   18
CONECT   16   17
CONECT   17   53   54   55
CONECT   18   19   19   56
CONECT   19   20   25
CONECT   20   21   21   57
CONECT   21   22   35
CONECT   22   23   23   29
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   26
CONECT   26   27
CONECT   27   28
CONECT   28   59   60   61
CONECT   29   30   30   31
CONECT   31   32   62   63
CONECT   32   33   34   35
CONECT   33   64   65   66
CONECT   34   67
CONECT   36   37   37
CONECT   37   68
CONECT   38   39
CONECT   39   40   41   42
CONECT   40   69   70   71
CONECT   41   72
CONECT   42   43   73   74
CONECT   43   44   44
END

HMDB0030857
     RDKit          3D
Aurasperone B
 74 79  0  0  0  0  0  0  0  0999 V2000
   -3.7415   -4.7595    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -3.8626    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -2.5833    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -2.1569    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.8612    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1116   -0.4797    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.2879    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -0.0058    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518    1.2718   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    1.7976    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    2.0846   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    1.6375   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.3624   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -0.1356   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.7675   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.9014   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.5295   -3.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -1.2603   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.1530   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.6594   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.5490   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.9314    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.4250    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.1879    2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -0.5247    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.0285    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.5851    1.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.9618    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.8395    1.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.7726    3.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.8218    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -1.3457    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.2309   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -2.2649    0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -2.0137   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.4426    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -1.7185    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.4997   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.8760   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    4.6764   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    4.2758   -2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560    4.2635   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.4520   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    3.9487   -0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -4.2706    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -5.1598    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -5.6083    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.7926    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3122   -2.1204    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -1.7380    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097   -0.7310    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588    1.5317    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -2.6151   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.0875   -4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -1.4396   -4.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -1.7558   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -2.1449   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.4127    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.4050    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2738    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515    2.5133    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -1.4364    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    0.2358    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    0.7034   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -0.5560   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.0150   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -1.9010    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.1077    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    5.7431   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    4.5357    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    4.4318   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    3.6937   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    5.3397   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    4.0916   -2.9281 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
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 22 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 13 36  1  0
 36 37  2  0
 12 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  2  0
 37  3  1  0
 36  8  1  0
 43 11  1  0
 26 14  1  0
 25 19  1  0
 35 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 37 68  1  0
 40 69  1  0
 40 70  1  0
 40 71  1  0
 41 72  1  0
 42 73  1  0
 42 74  1  0
M  END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₀O₁₂

Average Mass

606.5734

Monoisotopic Mass

606.173726424

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3

InChI Key

VIFQAHKDYKZMMS-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
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Vinylogous acid
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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	2.95	ALOGPS
logP	4.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.03 m³·mol⁻¹	ChemAxon
Polarizability	61.39 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03g4-0000090000-d684f38014b6c07ee00c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03di-0000009000-2e8ff5bce6bf50c3554b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0000093000-9886a9cd1155cc177aaf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-0000091000-43159866404f547e1df3	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015j-0000590000-d8bd46b62c314506a181	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ldi-0000092000-5989d95b4943f3e8947e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0670-0000190000-78f7e492fa454c0a73c0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-2000690000-3f0ee0711740cc99003f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000039000-5c36030d429aa1b3cc57	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4s-0000094000-d03d977037e0682e3173	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-0000390000-d698fab2686c1b22adaf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000009000-a572e21653d05836b626	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bta-0000095000-d706685b19f5a274e3f1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1000090000-53e9c2e704692f9858be	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	5	Human sputum; Human feces; Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0030857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002817

KNApSAcK ID

C00055353

Chemspider ID

156261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179522

PDB ID

Not Available

ChEBI ID

133756

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for aurasperone B (MMDBc0054352)

MOL for #<Metabolite:0x00007fecb5ee46d0>

3D MOL for #<Metabolite:0x00007fecb5ee46d0>

3D SDF for #<Metabolite:0x00007fecb5ee46d0>

3D-SDF for #<Metabolite:0x00007fecb5ee46d0>

PDB for #<Metabolite:0x00007fecb5ee46d0>

3D PDB for #<Metabolite:0x00007fecb5ee46d0>

SMILES for #<Metabolite:0x00007fecb5ee46d0>

INCHI for #<Metabolite:0x00007fecb5ee46d0>

Structure for #<Metabolite:0x00007fecb5ee46d0>

3D Structure for #<Metabolite:0x00007fecb5ee46d0>