Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:26 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030856

Secondary Accession Numbers

HMDB30856

Metabolite Identification

Common Name

Aurasperone C

Description

Aurasperone 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. Aurasperone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Aurasperone C.

Structure

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


  Mrv0541 02241217372D          

 43 48  0  0  0  0            999 V2000
   -3.9243   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -6.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -6.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -6.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -9.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520  -11.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -9.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520  -12.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625  -12.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625  -13.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -13.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -13.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -12.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059  -12.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -12.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -11.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -10.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -7.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 12 42  1  0  0  0  0
 33 43  1  0  0  0  0
M  END

HMDB0030856
     RDKit          3D
Aurasperone C
 71 76  0  0  0  0  0  0  0  0999 V2000
   -3.1103    5.2838    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    4.1644    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    2.8964    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    2.7213    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    1.4605   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    1.2320   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    2.3236   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    0.3694   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.9071   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -1.0330   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -1.9865   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.7981   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.5448    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.3286    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.4227    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.7258    2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -0.2132    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.0874    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.2996    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.6008    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.6923   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.4868   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.5657   -2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1816   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.0318   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.0690   -1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.1415   -2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    1.0024   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.6656   -3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.7355   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    0.8981   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242    1.5340    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -0.3834   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    0.8194    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    0.5715    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.8455    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.9462   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -4.1280    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -4.0193    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -5.1619    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -4.5440   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -3.3413   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.5419   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    5.2644   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.2312    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    6.2132    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    3.5518    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    2.9671   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    1.9589   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    2.8521    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -1.7703   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.7928    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.2747    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.2240    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    0.7727   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.8223   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.6920   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.9188   -3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    1.8332   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    2.7065   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    2.1284    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    2.2138   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.7114    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.0388    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.9253    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -4.7574    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -4.2895    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.9870    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -5.2371   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -5.1771    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -5.1039   -1.2038 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
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 13 35  1  0
 35 36  2  0
 12 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 36  3  1  0
 35  8  1  0
 42 11  1  0
 25 14  1  0
 24 18  1  0
 34 20  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 36 65  1  0
 39 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END


  Mrv0541 02241217372D          

 43 48  0  0  0  0            999 V2000
   -3.9243   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -6.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -6.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -6.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -9.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520  -11.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664  -10.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -9.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520  -12.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625  -12.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625  -13.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -13.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -13.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -12.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059  -12.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -12.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770  -11.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -10.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -7.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 12 42  1  0  0  0  0
 33 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030856

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3

> <INCHI_KEY>
BAIJEJFONPISHA-UHFFFAOYSA-N

> <FORMULA>
C31H28O12

> <MOLECULAR_WEIGHT>
592.5468

> <EXACT_MASS>
592.15807636

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.42452659072785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.9600285213333315

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.029931156263542

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.287067126849093

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158619080362663

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
151.54290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030856
     RDKit          3D
Aurasperone C
 71 76  0  0  0  0  0  0  0  0999 V2000
   -3.1103    5.2838    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    4.1644    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    2.8964    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    2.7213    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    1.4605   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    1.2320   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    2.3236   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    0.3694   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.9071   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -1.0330   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -1.9865   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.7981   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.5448    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.3286    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.4227    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.7258    2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -0.2132    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.0874    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.2996    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.6008    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.6923   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.4868   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.5657   -2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1816   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.0318   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.0690   -1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.1415   -2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    1.0024   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.6656   -3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.7355   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    0.8981   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242    1.5340    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -0.3834   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    0.8194    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    0.5715    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.8455    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.9462   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -4.1280    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -4.0193    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -5.1619    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -4.5440   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -3.3413   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.5419   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    5.2644   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.2312    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    6.2132    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    3.5518    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    2.9671   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    1.9589   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    2.8521    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -1.7703   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.7928    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.2747    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.2240    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    0.7727   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.8223   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.6920   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.9188   -3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    1.8332   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    2.7065   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    2.1284    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    2.2138   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.7114    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.0388    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.9253    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -4.7574    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -4.2895    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.9870    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -5.2371   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -5.1771    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -5.1039   -1.2038 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
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 13 35  1  0
 35 36  2  0
 12 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 36  3  1  0
 35  8  1  0
 42 11  1  0
 25 14  1  0
 24 18  1  0
 34 20  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 36 65  1  0
 39 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.325 -15.548   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.992 -16.318   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.658 -15.548   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.324 -16.318   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.991 -15.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.657 -16.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.677 -15.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.677 -14.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.010 -13.238   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.010 -11.698   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.344 -14.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.344 -15.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.678 -16.318   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.010 -16.318   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.657 -13.238   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.657 -11.698   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.991 -14.008   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.324 -13.238   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.324 -11.698   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.658 -14.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.657 -17.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.677 -18.628   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.010 -17.858   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.344 -18.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.677 -20.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.657 -20.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.991 -20.168   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.991 -18.628   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.324 -17.858   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.657 -22.478   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.677 -23.248   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.677 -24.788   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.010 -25.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.010 -27.098   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.344 -24.788   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.344 -23.248   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.678 -22.478   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.010 -22.478   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.010 -20.938   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.344 -20.168   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.658 -10.928   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.678 -14.778   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.344 -26.328   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   42                                             
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   41                                                       
CONECT   20   18    3                                                       
CONECT   21    6   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   39                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   43                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   25   40                                                  
CONECT   40   39                                                            
CONECT   41   19                                                            
CONECT   42   12                                                            
CONECT   43   33                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0030856
HETATM    1  C1  UNL     1      -3.110   5.284   0.783  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.238   4.164   0.789  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.719   2.896   0.506  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.064   2.721   0.215  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.563   1.461  -0.070  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.898   1.232  -0.366  1.00  0.00           O  
HETATM    7  C5  UNL     1      -6.826   2.324  -0.386  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.696   0.369  -0.062  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.219  -0.907  -0.354  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.552  -1.033  -0.634  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.373  -1.986  -0.349  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.035  -1.798  -0.058  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.542  -0.545   0.226  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.152  -0.329   0.531  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.240  -0.423   1.841  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.670  -0.726   2.878  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.562  -0.213   2.142  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.490   0.087   1.153  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.821   0.300   1.466  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.751   0.601   0.495  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.338   0.692  -0.824  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.023   0.487  -1.162  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.556   0.566  -2.438  1.00  0.00           O  
HETATM   24  C19 UNL     1       2.094   0.182  -0.163  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.757  -0.032  -0.458  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.371   0.069  -1.816  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.424  -1.142  -2.586  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.349   1.002  -1.832  1.00  0.00           C  
HETATM   29  O7  UNL     1       5.180   0.666  -3.019  1.00  0.00           O  
HETATM   30  C23 UNL     1       6.577   1.735  -1.353  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.105   0.898  -0.203  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.324   1.534   0.425  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.349  -0.383  -0.659  1.00  0.00           O  
HETATM   34  O9  UNL     1       6.090   0.819   0.776  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.371   0.571   0.229  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.868   1.846   0.517  1.00  0.00           C  
HETATM   37  O10 UNL     1      -1.254  -2.946  -0.074  1.00  0.00           O  
HETATM   38  C28 UNL     1      -1.837  -4.128   0.463  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.064  -4.019   1.958  1.00  0.00           C  
HETATM   40  O11 UNL     1      -0.885  -5.162   0.301  1.00  0.00           O  
HETATM   41  C30 UNL     1      -3.058  -4.544  -0.280  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.844  -3.341  -0.658  1.00  0.00           C  
HETATM   43  O12 UNL     1      -4.931  -3.542  -1.254  1.00  0.00           O  
HETATM   44  H1  UNL     1      -3.699   5.264  -0.155  1.00  0.00           H  
HETATM   45  H2  UNL     1      -3.813   5.231   1.643  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.509   6.213   0.817  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.748   3.552   0.204  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.612   2.967  -1.261  1.00  0.00           H  
HETATM   49  H6  UNL     1      -7.862   1.959  -0.465  1.00  0.00           H  
HETATM   50  H7  UNL     1      -6.679   2.852   0.578  1.00  0.00           H  
HETATM   51  H8  UNL     1      -6.127  -1.770  -0.849  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.379  -0.793   3.829  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.938  -0.275   3.172  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.131   0.224   2.510  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.028   0.773  -3.246  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.212  -1.822  -2.188  1.00  0.00           H  
HETATM   57  H14 UNL     1      -0.536  -1.692  -2.519  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.604  -0.919  -3.657  1.00  0.00           H  
HETATM   59  H16 UNL     1       7.324   1.833  -2.143  1.00  0.00           H  
HETATM   60  H17 UNL     1       6.248   2.707  -0.929  1.00  0.00           H  
HETATM   61  H18 UNL     1       8.019   2.128   1.289  1.00  0.00           H  
HETATM   62  H19 UNL     1       8.832   2.214  -0.287  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.987   0.711   0.747  1.00  0.00           H  
HETATM   64  H21 UNL     1       7.191  -1.039   0.075  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.792   1.925   0.740  1.00  0.00           H  
HETATM   66  H23 UNL     1      -2.820  -4.757   2.236  1.00  0.00           H  
HETATM   67  H24 UNL     1      -1.123  -4.289   2.486  1.00  0.00           H  
HETATM   68  H25 UNL     1      -2.308  -2.987   2.270  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.624  -5.237  -0.657  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.735  -5.177   0.330  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.782  -5.104  -1.204  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   47
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   48   49   50
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   51
CONECT   11   12   42
CONECT   12   13   13   37
CONECT   13   14   35
CONECT   14   15   15   25
CONECT   15   16   17
CONECT   16   52
CONECT   17   18   18   53
CONECT   18   19   24
CONECT   19   20   20   54
CONECT   20   21   34
CONECT   21   22   22   28
CONECT   22   23   24
CONECT   23   55
CONECT   24   25   25
CONECT   25   26
CONECT   26   27
CONECT   27   56   57   58
CONECT   28   29   29   30
CONECT   30   31   59   60
CONECT   31   32   33   34
CONECT   32   61   62   63
CONECT   33   64
CONECT   35   36   36
CONECT   36   65
CONECT   37   38
CONECT   38   39   40   41
CONECT   39   66   67   68
CONECT   40   69
CONECT   41   42   70   71
CONECT   42   43   43
END

HMDB0030856
     RDKit          3D
Aurasperone C
 71 76  0  0  0  0  0  0  0  0999 V2000
   -3.1103    5.2838    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    4.1644    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    2.8964    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    2.7213    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    1.4605   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    1.2320   -0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8256    2.3236   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    0.3694   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -0.9071   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -1.0330   -0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -1.9865   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.7981   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.5448    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.3286    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.4227    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.7258    2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -0.2132    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.0874    1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.2996    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.6008    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.6923   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    0.4868   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.5657   -2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1816   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.0318   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.0690   -1.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.1415   -2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    1.0024   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.6656   -3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    1.7355   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    0.8981   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242    1.5340    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -0.3834   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    0.8194    0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705    0.5715    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681    1.8455    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.9462   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -4.1280    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -4.0193    1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -5.1619    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -4.5440   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -3.3413   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -3.5419   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    5.2644   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    5.2312    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    6.2132    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    3.5518    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    2.9671   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    1.9589   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    2.8521    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1265   -1.7703   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.7928    3.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.2747    3.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.2240    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    0.7727   -3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.8223   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.6920   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.9188   -3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241    1.8332   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    2.7065   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    2.1284    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    2.2138   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.7114    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -1.0388    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.9253    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -4.7574    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -4.2895    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.9870    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -5.2371   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -5.1771    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -5.1039   -1.2038 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
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 13 35  1  0
 35 36  2  0
 12 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  2  0
 36  3  1  0
 35  8  1  0
 42 11  1  0
 25 14  1  0
 24 18  1  0
 34 20  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 36 65  1  0
 39 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',3,3'-Tetrahydro-2,2',5,5',8-pentahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-7,10'-bi-4H-naphtho[2,3-b]pyran-4,4'-dione, 9ci	HMDB

Chemical Formula

C₃₁H₂₈O₁₂

Average Molecular Weight

592.5468

Monoisotopic Molecular Weight

592.15807636

IUPAC Name

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

Traditional Name

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

CAS Registry Number

41689-66-1

SMILES

COC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O

InChI Identifier

InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3

InChI Key

BAIJEJFONPISHA-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
Benzochromone
2-naphthol
1-naphthol
Chromone
Naphthalene
Benzopyran
1-benzopyran
Chromane
Anisole
Aryl ketone
Aryl alkyl ketone
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Vinylogous acid
Hemiacetal
Ketone
Oxacycle
Polyol
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

Cell membrane (HMDB: HMDB0030856)

Cellular substructure

Membrane (HMDB: HMDB0030856)

Source

Endogenous

Endogenous (HMDB: HMDB0030856)

Exogenous

Food

Food (HMDB: HMDB0030856)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.54 m³·mol⁻¹	ChemAxon
Polarizability	59.42 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
DarkChem	[M+H]+	237.976	31661259
DarkChem	[M-H]-	233.262	31661259
DeepCCS	[M+H]+	229.454	30932474
DeepCCS	[M-H]-	227.559	30932474
DeepCCS	[M-2H]-	260.799	30932474
DeepCCS	[M+Na]+	235.192	30932474
AllCCS	[M+H]+	235.3	32859911
AllCCS	[M+H-H2O]+	233.7	32859911
AllCCS	[M+NH4]+	236.7	32859911
AllCCS	[M+Na]+	237.1	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	246.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aurasperone C	COC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O	5975.1	Standard polar	33892256
Aurasperone C	COC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O	4278.2	Standard non polar	33892256
Aurasperone C	COC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O	4947.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aurasperone C,1TMS,isomer #1	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4694.9	Semi standard non polar	33892256
Aurasperone C,1TMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4620.1	Semi standard non polar	33892256
Aurasperone C,1TMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4653.5	Semi standard non polar	33892256
Aurasperone C,1TMS,isomer #4	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4675.9	Semi standard non polar	33892256
Aurasperone C,1TMS,isomer #5	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4628.7	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4568.3	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #10	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4574.1	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4598.1	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4573.9	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #4	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4606.8	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #5	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4552.1	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #6	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4521.3	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #7	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4549.9	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #8	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4564.9	Semi standard non polar	33892256
Aurasperone C,2TMS,isomer #9	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4586.2	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4505.9	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #10	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4507.4	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4481.4	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #3	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4508.0	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #4	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4507.5	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #5	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4517.7	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #6	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4520.8	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #7	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4458.6	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #8	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4486.2	Semi standard non polar	33892256
Aurasperone C,3TMS,isomer #9	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4476.9	Semi standard non polar	33892256
Aurasperone C,4TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4423.1	Semi standard non polar	33892256
Aurasperone C,4TMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4426.9	Semi standard non polar	33892256
Aurasperone C,4TMS,isomer #3	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4452.3	Semi standard non polar	33892256
Aurasperone C,4TMS,isomer #4	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4441.6	Semi standard non polar	33892256
Aurasperone C,4TMS,isomer #5	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C1	4428.7	Semi standard non polar	33892256
Aurasperone C,1TBDMS,isomer #1	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4846.2	Semi standard non polar	33892256
Aurasperone C,1TBDMS,isomer #2	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4800.1	Semi standard non polar	33892256
Aurasperone C,1TBDMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4826.1	Semi standard non polar	33892256
Aurasperone C,1TBDMS,isomer #4	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4838.4	Semi standard non polar	33892256
Aurasperone C,1TBDMS,isomer #5	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	4806.3	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4931.1	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #10	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	4935.0	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4966.7	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #3	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	4925.8	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #4	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4961.5	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #5	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C1	4927.3	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #6	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	4864.1	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #7	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4915.7	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #8	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C1	4930.9	Semi standard non polar	33892256
Aurasperone C,2TBDMS,isomer #9	COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C1	4956.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-0000090000-21cb8e6ecf8118473394	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (1 TMS) - 70eV, Positive	splash10-002s-9000017000-928ae22129de21ca741f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS ("Aurasperone C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 10V, Negative-QTOF	splash10-0a4u-0000490000-fc64efc357f75581fb3d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 20V, Negative-QTOF	splash10-0a4i-0000490000-217b0cbbdcccdf9f140e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 40V, Negative-QTOF	splash10-05i0-2000950000-0072d38925855f41448a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 10V, Negative-QTOF	splash10-0006-0000090000-32bb06890934fdc3267d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 20V, Negative-QTOF	splash10-000y-0000090000-3885e32376ca3488a6f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 40V, Negative-QTOF	splash10-0537-1000090000-6393817f018ceb0b7aff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 10V, Positive-QTOF	splash10-004l-0000090000-32a4784156202df1d165	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 20V, Positive-QTOF	splash10-05r0-0000190000-fa552318dbbac62b5c84	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 40V, Positive-QTOF	splash10-0690-0000980000-8538dd1c631566687b37	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 10V, Positive-QTOF	splash10-0006-0000090000-3c16129475d584035bfa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 20V, Positive-QTOF	splash10-002o-0000090000-408f4d453b4030324dd4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurasperone C 40V, Positive-QTOF	splash10-00nr-0000590000-c46672ce9f1c9572c087	2021-09-25	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

FDB002816

KNApSAcK ID

C00055354

Chemspider ID

156260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179521

PDB ID

Not Available

ChEBI ID

133815

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Aurasperone C (HMDB0030856)

MOL for HMDB0030856 (Aurasperone C)

3D MOL for HMDB0030856 (Aurasperone C)

3D SDF for HMDB0030856 (Aurasperone C)

3D-SDF for HMDB0030856 (Aurasperone C)

PDB for HMDB0030856 (Aurasperone C)

3D PDB for HMDB0030856 (Aurasperone C)

SMILES for HMDB0030856 (Aurasperone C)

INCHI for HMDB0030856 (Aurasperone C)

Structure for HMDB0030856 (Aurasperone C)

3D Structure for HMDB0030856 (Aurasperone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra