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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:53:37 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034100

Secondary Accession Numbers

HMDB34100

Metabolite Identification

Common Name

Dianhydroaurasperone C

Description

Dianhydroaurasperone C 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 a small amount of articles have been published on Dianhydroaurasperone C.

Structure

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

  Mrv0541 05061307342D          

 41 46  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    3.5724    3.7125    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
    0.7145   -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
    3.5724   -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
    1.4289   -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
    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
    0.7145   -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
    3.5724   -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
    2.1434   -2.8875    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
    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
    1.4289   -2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    2.1434   -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
    0.0000   -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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    5.7158    0.8250    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  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  6  1  0  0  0  0
 18  7  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 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 26 24  1  0  0  0  0
 27 18  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 27  2  0  0  0  0
 30 22  2  0  0  0  0
 30 26  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 32 17  2  0  0  0  0
 33 18  2  0  0  0  0
 34 19  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37 15  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  1  0  0  0  0
 39  5  1  0  0  0  0
 39 30  1  0  0  0  0
 40 12  1  0  0  0  0
 40 21  1  0  0  0  0
 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
M  END

HMDB0034100
     RDKit          3D
Dianhydroaurasperone C
 65 70  0  0  0  0  0  0  0  0999 V2000
   -4.3604   -3.2912   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -2.3207   -2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -2.1187   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -2.8499    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -2.6109    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -3.3443    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393   -4.3190    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.6659    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -1.3923    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -2.0559    4.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.4132    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.1396    4.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.7963    5.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.8241    5.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.5015    4.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.5582    4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.2184    2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.2997    2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.0340    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    0.7745    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.9612   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.4073    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    2.6741   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.1373   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.8626   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    2.4248   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    3.1604   -4.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    2.7653   -5.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    3.5699   -6.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.5839   -4.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.8072   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -0.2719   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.2423   -3.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    0.4784   -2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -0.6613   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.9433   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    0.2477   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.9517    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.9510    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.9210    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.1704   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -4.2867   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -2.9792   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -3.4854   -3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -3.5838   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -4.6182    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -5.1648    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -3.8868    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.7288    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.0475    6.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.3483    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    2.5994    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    3.5583    4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.8626    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    3.6085   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    3.8123   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    2.9512   -7.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    3.9758   -5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.4347   -6.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.2307   -5.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.4489   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -1.7215    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -1.2505    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.0699    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -0.5759   -1.0899 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
 21 23  1  0
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 26 27  1  0
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 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 19 40  1  0
 40 41  2  0
 41  3  1  0
 40  8  1  0
 18 11  1  0
 37 20  1  0
 36 24  1  0
 33 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 14 50  1  0
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 25 56  1  0
 29 57  1  0
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 29 59  1  0
 30 60  1  0
 35 61  1  0
 39 62  1  0
 39 63  1  0
 39 64  1  0
 41 65  1  0
M  END

  Mrv0541 05061307342D          

 41 46  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    3.5724    3.7125    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
    0.7145   -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
    3.5724   -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
    1.4289   -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
    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
    0.7145   -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
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    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
    1.4289   -2.4750    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
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -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
    0.0000   -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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    5.7158    0.8250    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
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 17  6  1  0  0  0  0
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 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 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
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 28 25  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 22  2  0  0  0  0
 30 26  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 32 17  2  0  0  0  0
 33 18  2  0  0  0  0
 34 19  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37 15  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  1  0  0  0  0
 39  5  1  0  0  0  0
 39 30  1  0  0  0  0
 40 12  1  0  0  0  0
 40 21  1  0  0  0  0
 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034100

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-19(34)26(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-20(38-4)23(16)29(36)27-18(33)7-13(2)41-31(24)27/h6-11,34-36H,1-5H3

> <INCHI_KEY>
NIYWIZVIKTZNQP-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.5163

> <EXACT_MASS>
556.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.268497019520524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.312329836

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.099951356620798

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5547317674581285

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391369269672649

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
151.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{5,8-dihydroxy-6-methoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034100
     RDKit          3D
Dianhydroaurasperone C
 65 70  0  0  0  0  0  0  0  0999 V2000
   -4.3604   -3.2912   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -2.3207   -2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -2.1187   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -2.8499    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -2.6109    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -3.3443    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393   -4.3190    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.6659    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -1.3923    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -2.0559    4.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.4132    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.1396    4.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.7963    5.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.8241    5.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.5015    4.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.5582    4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.2184    2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.2997    2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.0340    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    0.7745    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.9612   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.4073    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    2.6741   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.1373   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.8626   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    2.4248   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    3.1604   -4.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    2.7653   -5.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    3.5699   -6.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.5839   -4.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.8072   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -0.2719   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.2423   -3.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    0.4784   -2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -0.6613   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.9433   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    0.2477   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.9517    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.9510    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.9210    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.1704   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -4.2867   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -2.9792   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -3.4854   -3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -3.5838   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -4.6182    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -5.1648    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -3.8868    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.7288    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.0475    6.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.3483    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    2.5994    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    3.5583    4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.8626    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    3.6085   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    3.8123   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    2.9512   -7.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    3.9758   -5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.4347   -6.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.2307   -5.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.4489   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -1.7215    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -1.2505    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.0699    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -0.5759   -1.0899 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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 19 40  1  0
 40 41  2  0
 41  3  1  0
 40  8  1  0
 18 11  1  0
 37 20  1  0
 36 24  1  0
 33 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 35 61  1  0
 39 62  1  0
 39 63  1  0
 39 64  1  0
 41 65  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       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   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       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -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      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   12   17                                                       
CONECT    7   13   18                                                       
CONECT    8   14   19                                                       
CONECT    9   14   21                                                       
CONECT   10   15   16                                                       
CONECT   11   15   20                                                       
CONECT   12    1    6   40                                                  
CONECT   13    2    7   41                                                  
CONECT   14    8    9   22                                                  
CONECT   15   10   11   37                                                  
CONECT   16   10   23   24                                                  
CONECT   17    6   25   32                                                  
CONECT   18    7   27   33                                                  
CONECT   19    8   26   34                                                  
CONECT   20   11   23   38                                                  
CONECT   21    9   25   40                                                  
CONECT   22   14   28   30                                                  
CONECT   23   16   20   29                                                  
CONECT   24   16   26   31                                                  
CONECT   25   17   21   28                                                  
CONECT   26   19   24   30                                                  
CONECT   27   18   29   31                                                  
CONECT   28   22   25   35                                                  
CONECT   29   23   27   36                                                  
CONECT   30   22   26   39                                                  
CONECT   31   24   27   41                                                  
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37    3   15                                                       
CONECT   38    4   20                                                       
CONECT   39    5   30                                                       
CONECT   40   12   21                                                       
CONECT   41   13   31                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0034100
HETATM    1  C1  UNL     1      -4.360  -3.291  -2.379  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.396  -2.321  -2.051  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.108  -2.119  -0.695  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.752  -2.850   0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.430  -2.611   1.615  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.078  -3.344   2.569  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.039  -4.319   2.358  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.489  -1.666   1.960  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.135  -1.392   3.272  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.710  -2.056   4.308  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.166  -0.413   3.569  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.812  -0.140   4.882  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.389  -0.796   5.779  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.142   0.824   5.173  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.729   1.501   4.128  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.771   2.558   4.389  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.372   1.218   2.895  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.539   0.300   2.592  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.884   0.034   1.288  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.240   0.775   0.211  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.798   1.961  -0.192  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.946   2.407   0.447  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.210   2.674  -1.214  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.946   2.137  -1.797  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.503   2.863  -2.821  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.628   2.425  -3.474  1.00  0.00           C  
HETATM   27  O7  UNL     1       3.129   3.160  -4.457  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.202   2.765  -5.096  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.781   3.570  -6.197  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.834   1.584  -4.767  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.328   0.807  -3.749  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.871  -0.272  -3.420  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.183   1.242  -3.078  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.645   0.478  -2.039  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.244  -0.661  -1.725  1.00  0.00           O  
HETATM   36  C27 UNL     1       1.498   0.943  -1.383  1.00  0.00           C  
HETATM   37  C28 UNL     1       0.904   0.248  -0.365  1.00  0.00           C  
HETATM   38  O10 UNL     1       1.444  -0.952   0.073  1.00  0.00           O  
HETATM   39  C29 UNL     1       2.352  -0.951   1.191  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.831  -0.921   0.980  1.00  0.00           C  
HETATM   41  C31 UNL     1      -2.163  -1.170  -0.344  1.00  0.00           C  
HETATM   42  H1  UNL     1      -4.135  -4.287  -1.906  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.351  -2.979  -2.022  1.00  0.00           H  
HETATM   44  H3  UNL     1      -4.354  -3.485  -3.480  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.485  -3.584  -0.024  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.470  -4.618   3.351  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.679  -5.165   1.771  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.913  -3.887   1.789  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.356  -2.729   4.427  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.428   1.047   6.191  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.345   2.348   5.308  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.487   2.599   3.520  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.301   3.558   4.426  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.346   1.863   1.186  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.639   3.608  -1.540  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.040   3.812  -3.126  1.00  0.00           H  
HETATM   57  H16 UNL     1       4.958   2.951  -7.092  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.779   3.976  -5.860  1.00  0.00           H  
HETATM   59  H18 UNL     1       4.177   4.435  -6.480  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.720   1.231  -5.275  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.399  -1.449  -1.288  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.132  -1.721   1.026  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.821  -1.250   2.137  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.745   0.070   1.339  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.636  -0.576  -1.090  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   45
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   46   47   48
CONECT    8    9   40
CONECT    9   10   11   11
CONECT   10   49
CONECT   11   12   18
CONECT   12   13   13   14
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   16   51   52   53
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   40
CONECT   20   21   21   37
CONECT   21   22   23
CONECT   22   54
CONECT   23   24   24   55
CONECT   24   25   36
CONECT   25   26   26   56
CONECT   26   27   33
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   57   58   59
CONECT   30   31   60
CONECT   31   32   32   33
CONECT   33   34   34
CONECT   34   35   36
CONECT   35   61
CONECT   36   37   37
CONECT   37   38
CONECT   38   39
CONECT   39   62   63   64
CONECT   40   41   41
CONECT   41   65
END

HMDB0034100
     RDKit          3D
Dianhydroaurasperone C
 65 70  0  0  0  0  0  0  0  0999 V2000
   -4.3604   -3.2912   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -2.3207   -2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -2.1187   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -2.8499    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -2.6109    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -3.3443    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393   -4.3190    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.6659    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -1.3923    3.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -2.0559    4.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -0.4132    3.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.1396    4.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.7963    5.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.8241    5.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.5015    4.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    2.5582    4.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.2184    2.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.2997    2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.0340    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395    0.7745    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.9612   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.4073    0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    2.6741   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.1373   -1.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    2.8626   -2.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    2.4248   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    3.1604   -4.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    2.7653   -5.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    3.5699   -6.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    1.5839   -4.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.8072   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -0.2719   -3.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.2423   -3.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    0.4784   -2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -0.6613   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    0.9433   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    0.2477   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.9517    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.9510    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.9210    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.1704   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -4.2867   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -2.9792   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -3.4854   -3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -3.5838   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697   -4.6182    3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -5.1648    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -3.8868    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.7288    4.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.0475    6.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.3483    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    2.5994    3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    3.5583    4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.8626    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    3.6085   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    3.8123   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    2.9512   -7.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    3.9758   -5.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.4347   -6.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.2307   -5.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -1.4489   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -1.7215    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -1.2505    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.0699    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -0.5759   -1.0899 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
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 19 40  1  0
 40 41  2  0
 41  3  1  0
 40  8  1  0
 18 11  1  0
 37 20  1  0
 36 24  1  0
 33 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 35 61  1  0
 39 62  1  0
 39 63  1  0
 39 64  1  0
 41 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
dianhydro-Aurasperone C	HMDB
Dianhydroaurasperone C	MeSH

Chemical Formula

C₃₁H₂₄O₁₀

Average Molecular Weight

556.5163

Monoisotopic Molecular Weight

556.136946988

IUPAC Name

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

Traditional Name

10-{5,8-dihydroxy-6-methoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one

CAS Registry Number

92280-05-2

SMILES

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

InChI Identifier

InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-19(34)26(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-20(38-4)23(16)29(36)27-18(33)7-13(2)41-31(24)27/h6-11,34-36H,1-5H3

InChI Key

NIYWIZVIKTZNQP-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

Naphthopyranone
Chromone
1-naphthol
2-naphthol
Benzopyran
1-benzopyran
Naphthalene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034100)
Cell membrane (HMDB: HMDB0034100)

Source

Exogenous

Exogenous (HMDB: HMDB0034100)

Food

Food (HMDB: HMDB0034100)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034100)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	4.27	ALOGPS
logP	5.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.53 m³·mol⁻¹	ChemAxon
Polarizability	57.27 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]+	228.704	30932474
DeepCCS	[M-H]-	226.702	30932474
DeepCCS	[M-2H]-	259.943	30932474
DeepCCS	[M+Na]+	234.575	30932474
AllCCS	[M+H]+	231.3	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	233.1	32859911
AllCCS	[M+Na]+	233.6	32859911
AllCCS	[M-H]-	221.3	32859911
AllCCS	[M+Na-2H]-	222.0	32859911
AllCCS	[M+HCOO]-	223.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dianhydroaurasperone C	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C=C3C=C4OC(C)=CC(=O)C4=C(O)C3=C2OC)C(OC)=C1	6869.3	Standard polar	33892256
Dianhydroaurasperone C	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C=C3C=C4OC(C)=CC(=O)C4=C(O)C3=C2OC)C(OC)=C1	4170.0	Standard non polar	33892256
Dianhydroaurasperone C	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C(O)C=C3C=C4OC(C)=CC(=O)C4=C(O)C3=C2OC)C(OC)=C1	4940.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dianhydroaurasperone C,1TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O)C=C4C=C5OC(C)=CC(=O)C5=C(O)C4=C3OC)C2=C1	5041.7	Semi standard non polar	33892256
Dianhydroaurasperone C,1TMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O)C4=C3OC)C2=C1	5064.2	Semi standard non polar	33892256
Dianhydroaurasperone C,1TMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(O)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	5020.8	Semi standard non polar	33892256
Dianhydroaurasperone C,2TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O)C4=C3OC)C2=C1	4925.1	Semi standard non polar	33892256
Dianhydroaurasperone C,2TMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4861.8	Semi standard non polar	33892256
Dianhydroaurasperone C,2TMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4913.9	Semi standard non polar	33892256
Dianhydroaurasperone C,3TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4754.5	Semi standard non polar	33892256
Dianhydroaurasperone C,1TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O)C=C4C=C5OC(C)=CC(=O)C5=C(O)C4=C3OC)C2=C1	5193.3	Semi standard non polar	33892256
Dianhydroaurasperone C,1TBDMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O)C4=C3OC)C2=C1	5212.4	Semi standard non polar	33892256
Dianhydroaurasperone C,1TBDMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(O)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	5177.9	Semi standard non polar	33892256
Dianhydroaurasperone C,2TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O)C4=C3OC)C2=C1	5268.0	Semi standard non polar	33892256
Dianhydroaurasperone C,2TBDMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	5221.6	Semi standard non polar	33892256
Dianhydroaurasperone C,2TBDMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	5252.3	Semi standard non polar	33892256
Dianhydroaurasperone C,3TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)=CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	5304.7	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 - Dianhydroaurasperone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0000290000-5cdee9bcbab71664416b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-2000096000-6908f9fe504197887fd2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS ("Dianhydroaurasperone C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dianhydroaurasperone C GC-MS (TBDMS_3_1) - 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 - Dianhydroaurasperone C 10V, Positive-QTOF	splash10-0a4i-0000090000-5b8a483a9aeb6ad2892a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 20V, Positive-QTOF	splash10-0a4r-0000090000-99c1038fa8c387648b81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 40V, Positive-QTOF	splash10-0a4r-0000890000-e4812004a404cbb8c2c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 10V, Negative-QTOF	splash10-0a4i-0000090000-25580c861ebc31e8e9a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 20V, Negative-QTOF	splash10-0a4r-0000190000-25f2a8f5027e73141439	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 40V, Negative-QTOF	splash10-0a4s-1000940000-8e8cec1a14097487678b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 10V, Negative-QTOF	splash10-0a4i-0000090000-49d1c41cc08e25618b8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 20V, Negative-QTOF	splash10-0a4i-0000090000-49d1c41cc08e25618b8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 40V, Negative-QTOF	splash10-0002-0000930000-2654c4fc6360638b0727	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 10V, Positive-QTOF	splash10-0a4i-0000090000-f29279b5b0e5fedcf41b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 20V, Positive-QTOF	splash10-0a4i-0000090000-c1bb21df9a6cf52aa705	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dianhydroaurasperone C 40V, Positive-QTOF	splash10-01xx-0000590000-94c1854681b6411c11a2	2021-09-24	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

FDB012364

KNApSAcK ID

C00034478

Chemspider ID

4589567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5487897

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Dianhydroaurasperone C (HMDB0034100)

MOL for HMDB0034100 (Dianhydroaurasperone C)

3D MOL for HMDB0034100 (Dianhydroaurasperone C)

3D SDF for HMDB0034100 (Dianhydroaurasperone C)

3D-SDF for HMDB0034100 (Dianhydroaurasperone C)

PDB for HMDB0034100 (Dianhydroaurasperone C)

3D PDB for HMDB0034100 (Dianhydroaurasperone C)

SMILES for HMDB0034100 (Dianhydroaurasperone C)

INCHI for HMDB0034100 (Dianhydroaurasperone C)

Structure for HMDB0034100 (Dianhydroaurasperone C)

3D Structure for HMDB0034100 (Dianhydroaurasperone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra