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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:09:59 UTC

Update Date

2021-09-26 23:07:46 UTC

HMDB ID

HMDB0254044

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leustroducsin B

Description

Leustroducsin B, also known as LSN b, belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review a significant number of articles have been published on Leustroducsin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Leustroducsin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Leustroducsin B is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652305152104192D          

 46 47  0  0  0  0            999 V2000
   -0.8250   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980   16.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   16.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   15.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480   16.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   16.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   14.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105   15.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   14.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   13.4940    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  2  0  0  0  0
 22 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 11  1  0  0  0  0
 12 26  1  4  0  0  0
 26 13  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 14 28  1  4  0  0  0
 28 24  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 20 34  1  4  0  0  0
 34 21  1  0  0  0  0
 34 31  1  0  0  0  0
 35 22  1  0  0  0  0
 36 28  1  0  0  0  0
 37 32  2  0  0  0  0
 38 33  2  0  0  0  0
 39 34  1  0  0  0  0
 43 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 30  1  0  0  0  0
 44 33  1  0  0  0  0
 45 31  1  0  0  0  0
 46 40  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  2  0  0  0  0
 46 45  1  0  0  0  0
M  END

HMDB0254044
     RDKit          3D
Leustroducsin B
102103  0  0  0  0  0  0  0  0999 V2000
  -13.4614   -0.0110   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5360   -0.7273    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2811    0.0950    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5079    0.3527   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4553   -0.7177    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1879    0.0465    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508   -0.7605    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725   -0.0556    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    0.1707    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    1.1463    1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.6312    1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039   -0.3856    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.4648   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.8512   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5020   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.4865   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.0637   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.8230   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.1456   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2142   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.7172   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.6560   -2.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.1481   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    0.9826    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    0.1591    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.4898    2.8086 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7401   -0.7001    2.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.5296    4.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    1.9362    2.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    1.3771   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    2.2577   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.1650   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2606   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273   -0.8874   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793   -2.1003   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -2.3938   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -3.0546    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -1.8680   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -1.1724   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051   -0.8996   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -1.9513   -3.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429   -1.9936   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.0832    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.3918    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    2.3502    2.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.0663    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1215   -0.0464   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4220   -0.6033   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6584    1.0176   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0642   -0.8065    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2743   -1.7302    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5446    1.0630    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0321    1.3686   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1393    0.4026   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7094   -0.4283   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1961   -1.6886    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9769   -0.9474    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061    1.0475    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6211    0.1025    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0922   -1.7214    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9119   -1.0151    4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    0.9123    4.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -0.7366    4.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.5363    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -1.9296   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2174   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    0.0372   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -1.6594   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.4586   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.0725   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    1.3235   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.9294    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    1.4958   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -0.8827   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -0.9707   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.7150   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8356   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    0.0460    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.8903   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    1.8487    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0872    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.7904    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    2.1945   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -0.7661   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    1.2184   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -0.8164   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -2.0849    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   -0.8198   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581    0.0873   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6775   -1.7065   -4.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559   -2.9631   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7501   -0.9808   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964   -2.7929   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115   -2.1567   -3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.0014    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.4624   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.0770    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    0.5192    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    3.0967    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    1.8719    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.7398    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.9419    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END

  Mrv1652305152104192D          

 46 47  0  0  0  0            999 V2000
   -0.8250   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7980   16.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730   16.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   15.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480   16.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   16.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   14.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105   15.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   14.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499   13.4940    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  2  0  0  0  0
 22 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 11  1  0  0  0  0
 12 26  1  4  0  0  0
 26 13  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 14 28  1  4  0  0  0
 28 24  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 20 34  1  4  0  0  0
 34 21  1  0  0  0  0
 34 31  1  0  0  0  0
 35 22  1  0  0  0  0
 36 28  1  0  0  0  0
 37 32  2  0  0  0  0
 38 33  2  0  0  0  0
 39 34  1  0  0  0  0
 43 29  1  0  0  0  0
 43 32  1  0  0  0  0
 44 30  1  0  0  0  0
 44 33  1  0  0  0  0
 45 31  1  0  0  0  0
 46 40  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  2  0  0  0  0
 46 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254044

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCC(=O)OC1CCCC(C1)C=CC=CC(O)CC(OP(O)(O)=O)C(O)(CCN)C=CC1OC(=O)C=CC1CC

> <INCHI_IDENTIFIER>
InChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)

> <INCHI_KEY>
ZYSAHMPRXHPPAK-UHFFFAOYSA-N

> <FORMULA>
C34H56NO10P

> <MOLECULAR_WEIGHT>
669.793

> <EXACT_MASS>
669.364184005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62933225632585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3-(2-aminoethyl)-1-(3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.9532534048138057

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.551991520935814

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5227702794078528

> <JCHEM_PKA_STRONGEST_BASIC>
9.807781676239106

> <JCHEM_POLAR_SURFACE_AREA>
185.83999999999997

> <JCHEM_REFRACTIVITY>
180.70110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254044
     RDKit          3D
Leustroducsin B
102103  0  0  0  0  0  0  0  0999 V2000
  -13.4614   -0.0110   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5360   -0.7273    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2811    0.0950    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5079    0.3527   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4553   -0.7177    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1879    0.0465    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508   -0.7605    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725   -0.0556    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    0.1707    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    1.1463    1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.6312    1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039   -0.3856    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.4648   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.8512   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5020   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.4865   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.0637   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.8230   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.1456   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2142   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.7172   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.6560   -2.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.1481   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    0.9826    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    0.1591    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.4898    2.8086 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7401   -0.7001    2.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.5296    4.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    1.9362    2.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    1.3771   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    2.2577   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.1650   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2606   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273   -0.8874   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793   -2.1003   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -2.3938   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -3.0546    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -1.8680   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -1.1724   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051   -0.8996   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -1.9513   -3.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429   -1.9936   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.0832    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.3918    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    2.3502    2.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.0663    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1215   -0.0464   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4220   -0.6033   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6584    1.0176   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0642   -0.8065    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2743   -1.7302    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5446    1.0630    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0321    1.3686   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1393    0.4026   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7094   -0.4283   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1961   -1.6886    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9769   -0.9474    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061    1.0475    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6211    0.1025    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0922   -1.7214    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9119   -1.0151    4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    0.9123    4.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -0.7366    4.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.5363    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -1.9296   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2174   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    0.0372   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -1.6594   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.4586   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.0725   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    1.3235   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.9294    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    1.4958   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -0.8827   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -0.9707   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.7150   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8356   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    0.0460    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.8903   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    1.8487    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0872    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.7904    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    2.1945   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -0.7661   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    1.2184   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -0.8164   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -2.0849    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   -0.8198   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581    0.0873   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6775   -1.7065   -4.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559   -2.9631   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7501   -0.9808   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964   -2.7929   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115   -2.1567   -3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.0014    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.4624   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.0770    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    0.5192    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    3.0967    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    1.8719    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.7398    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.9419    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  1  0
 16 46  1  0
 46 12  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.540  27.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.086  23.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.127  29.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  26.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.316  25.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.795  27.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.798  26.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.132  27.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128  26.729   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.797  24.419   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461  26.729   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.464  27.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.130  25.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.465  26.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.463  25.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.462  27.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.626  26.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.396  27.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.776  27.705   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  29.039   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.926  29.039   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.156  30.373   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.797  27.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.133  26.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.127  27.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.130  26.729   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.086  26.372   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.799  27.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.463  26.729   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.316  27.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.466  27.499   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.796  26.729   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.626  29.039   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.466  29.039   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      18.616  30.373   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      19.799  29.039   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.796  25.189   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      29.396  30.373   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.466  30.579   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      23.800  23.649   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.260  25.189   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.340  25.189   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.129  27.499   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      27.086  29.039   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      23.800  26.729   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      23.800  25.189   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   25                                                            
CONECT    4    1   25                                                       
CONECT    5    2   27                                                       
CONECT    6    9   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9    6   16                                                       
CONECT   10   13   15                                                       
CONECT   11    6   25                                                       
CONECT   12    7   26                                                       
CONECT   13   10   26                                                       
CONECT   14    8   28                                                       
CONECT   15   10   29                                                       
CONECT   16    9   32                                                       
CONECT   17   18   27                                                       
CONECT   18   17   33                                                       
CONECT   19   20   30                                                       
CONECT   20   19   34                                                       
CONECT   21   22   34                                                       
CONECT   22   21   35                                                       
CONECT   23   26   29                                                       
CONECT   24   28   31                                                       
CONECT   25    3    4   11                                                  
CONECT   26   12   13   23                                                  
CONECT   27    5   17   30                                                  
CONECT   28   14   24   36                                                  
CONECT   29   15   23   43                                                  
CONECT   30   19   27   44                                                  
CONECT   31   24   34   45                                                  
CONECT   32   16   37   43                                                  
CONECT   33   18   38   44                                                  
CONECT   34   20   21   31   39                                             
CONECT   35   22                                                            
CONECT   36   28                                                            
CONECT   37   32                                                            
CONECT   38   33                                                            
CONECT   39   34                                                            
CONECT   40   46                                                            
CONECT   41   46                                                            
CONECT   42   46                                                            
CONECT   43   29   32                                                       
CONECT   44   30   33                                                       
CONECT   45   31   46                                                       
CONECT   46   40   41   42   45                                             
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

COMPND    HMDB0254044
HETATM    1  C1  UNL     1     -13.461  -0.011  -0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.536  -0.727   0.607  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.281   0.095   0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.508   0.353  -0.369  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.455  -0.718   1.854  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.188   0.047   2.182  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.351  -0.761   3.148  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.072  -0.056   3.525  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.284   0.171   2.292  1.00  0.00           C  
HETATM   10  O1  UNL     1      -6.572   1.146   1.564  1.00  0.00           O  
HETATM   11  O2  UNL     1      -5.230  -0.631   1.872  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.504  -0.386   0.697  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.591  -1.465  -0.338  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.176  -0.851  -1.678  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.679  -0.502  -1.476  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.526   0.487  -0.394  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.210   1.064  -0.225  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.057   0.823  -0.735  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.363  -0.146  -1.699  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.650  -0.214  -2.097  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.707   0.717  -1.555  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.708   0.656  -2.589  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.292   0.148  -0.326  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.345   0.983   0.389  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.702   0.159   1.484  1.00  0.00           O  
HETATM   26  P1  UNL     1       3.690   0.490   2.809  1.00  0.00           P  
HETATM   27  O5  UNL     1       2.740  -0.700   2.979  1.00  0.00           O  
HETATM   28  O6  UNL     1       4.658   0.530   4.193  1.00  0.00           O  
HETATM   29  O7  UNL     1       2.870   1.936   2.656  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.513   1.377  -0.380  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.200   2.258  -1.451  1.00  0.00           O  
HETATM   32  C23 UNL     1       6.089   0.165  -1.062  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.196   0.261  -1.793  1.00  0.00           C  
HETATM   34  C25 UNL     1       7.827  -0.887  -2.499  1.00  0.00           C  
HETATM   35  O9  UNL     1       7.279  -2.100  -2.019  1.00  0.00           O  
HETATM   36  C26 UNL     1       7.520  -2.394  -0.674  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.738  -3.055   0.040  1.00  0.00           O  
HETATM   38  C27 UNL     1       8.782  -1.868  -0.127  1.00  0.00           C  
HETATM   39  C28 UNL     1       9.618  -1.172  -0.863  1.00  0.00           C  
HETATM   40  C29 UNL     1       9.305  -0.900  -2.278  1.00  0.00           C  
HETATM   41  C30 UNL     1       9.927  -1.951  -3.173  1.00  0.00           C  
HETATM   42  C31 UNL     1      11.443  -1.994  -2.975  1.00  0.00           C  
HETATM   43  C32 UNL     1       6.566   2.083   0.395  1.00  0.00           C  
HETATM   44  C33 UNL     1       7.237   1.392   1.509  1.00  0.00           C  
HETATM   45  N1  UNL     1       8.237   2.350   2.042  1.00  0.00           N  
HETATM   46  C34 UNL     1      -3.043  -0.066   0.944  1.00  0.00           C  
HETATM   47  H1  UNL     1     -13.122  -0.046  -1.399  1.00  0.00           H  
HETATM   48  H2  UNL     1     -14.422  -0.603  -0.337  1.00  0.00           H  
HETATM   49  H3  UNL     1     -13.658   1.018  -0.005  1.00  0.00           H  
HETATM   50  H4  UNL     1     -13.064  -0.807   1.579  1.00  0.00           H  
HETATM   51  H5  UNL     1     -12.274  -1.730   0.225  1.00  0.00           H  
HETATM   52  H6  UNL     1     -11.545   1.063   1.365  1.00  0.00           H  
HETATM   53  H7  UNL     1     -10.032   1.369  -0.278  1.00  0.00           H  
HETATM   54  H8  UNL     1     -11.139   0.403  -1.270  1.00  0.00           H  
HETATM   55  H9  UNL     1      -9.709  -0.428  -0.500  1.00  0.00           H  
HETATM   56  H10 UNL     1     -10.196  -1.689   1.384  1.00  0.00           H  
HETATM   57  H11 UNL     1     -10.977  -0.947   2.788  1.00  0.00           H  
HETATM   58  H12 UNL     1      -9.406   1.048   2.553  1.00  0.00           H  
HETATM   59  H13 UNL     1      -8.621   0.102   1.220  1.00  0.00           H  
HETATM   60  H14 UNL     1      -8.092  -1.721   2.645  1.00  0.00           H  
HETATM   61  H15 UNL     1      -8.912  -1.015   4.071  1.00  0.00           H  
HETATM   62  H16 UNL     1      -7.296   0.912   4.022  1.00  0.00           H  
HETATM   63  H17 UNL     1      -6.535  -0.737   4.234  1.00  0.00           H  
HETATM   64  H18 UNL     1      -4.944   0.536   0.215  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.595  -1.930  -0.402  1.00  0.00           H  
HETATM   66  H20 UNL     1      -3.794  -2.217  -0.113  1.00  0.00           H  
HETATM   67  H21 UNL     1      -4.763   0.037  -1.932  1.00  0.00           H  
HETATM   68  H22 UNL     1      -4.192  -1.659  -2.428  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.201  -1.459  -1.270  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.374  -0.073  -2.441  1.00  0.00           H  
HETATM   71  H25 UNL     1      -3.261   1.324  -0.618  1.00  0.00           H  
HETATM   72  H26 UNL     1      -1.216   1.929   0.539  1.00  0.00           H  
HETATM   73  H27 UNL     1       0.765   1.496  -0.346  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.265  -0.883  -2.181  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.889  -0.971  -2.821  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.285   1.715  -1.516  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.247   0.836  -3.455  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.468   0.046   0.445  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.663  -0.890  -0.449  1.00  0.00           H  
HETATM   80  H34 UNL     1       3.821   1.849   0.875  1.00  0.00           H  
HETATM   81  H35 UNL     1       5.421  -0.087   4.157  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.947   1.790   2.286  1.00  0.00           H  
HETATM   83  H37 UNL     1       5.938   2.195  -2.124  1.00  0.00           H  
HETATM   84  H38 UNL     1       5.601  -0.766  -0.952  1.00  0.00           H  
HETATM   85  H39 UNL     1       7.716   1.218  -1.918  1.00  0.00           H  
HETATM   86  H40 UNL     1       7.615  -0.816  -3.613  1.00  0.00           H  
HETATM   87  H41 UNL     1       8.980  -2.085   0.907  1.00  0.00           H  
HETATM   88  H42 UNL     1      10.533  -0.820  -0.371  1.00  0.00           H  
HETATM   89  H43 UNL     1       9.758   0.087  -2.518  1.00  0.00           H  
HETATM   90  H44 UNL     1       9.677  -1.707  -4.211  1.00  0.00           H  
HETATM   91  H45 UNL     1       9.556  -2.963  -2.953  1.00  0.00           H  
HETATM   92  H46 UNL     1      11.750  -0.981  -2.587  1.00  0.00           H  
HETATM   93  H47 UNL     1      11.696  -2.793  -2.246  1.00  0.00           H  
HETATM   94  H48 UNL     1      11.911  -2.157  -3.960  1.00  0.00           H  
HETATM   95  H49 UNL     1       6.062   3.001   0.847  1.00  0.00           H  
HETATM   96  H50 UNL     1       7.310   2.462  -0.360  1.00  0.00           H  
HETATM   97  H51 UNL     1       6.598   1.077   2.338  1.00  0.00           H  
HETATM   98  H52 UNL     1       7.857   0.519   1.203  1.00  0.00           H  
HETATM   99  H53 UNL     1       8.445   3.097   1.375  1.00  0.00           H  
HETATM  100  H54 UNL     1       9.032   1.872   2.475  1.00  0.00           H  
HETATM  101  H55 UNL     1      -2.958   0.740   1.671  1.00  0.00           H  
HETATM  102  H56 UNL     1      -2.458  -0.942   1.219  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4    5   52
CONECT    4   53   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   46   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   46   71
CONECT   17   18   18   72
CONECT   18   19   73
CONECT   19   20   20   74
CONECT   20   21   75
CONECT   21   22   23   76
CONECT   22   77
CONECT   23   24   78   79
CONECT   24   25   30   80
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   81
CONECT   29   82
CONECT   30   31   32   43
CONECT   31   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   40   86
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   39   87
CONECT   39   40   88
CONECT   40   41   89
CONECT   41   42   90   91
CONECT   42   92   93   94
CONECT   43   44   95   96
CONECT   44   45   97   98
CONECT   45   99  100
CONECT   46  101  102
END

HMDB0254044
     RDKit          3D
Leustroducsin B
102103  0  0  0  0  0  0  0  0999 V2000
  -13.4614   -0.0110   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5360   -0.7273    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2811    0.0950    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5079    0.3527   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4553   -0.7177    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1879    0.0465    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508   -0.7605    3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725   -0.0556    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2844    0.1707    2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    1.1463    1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -0.6312    1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039   -0.3856    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.4648   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -0.8512   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5020   -1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.4865   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.0637   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.8230   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.1456   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2142   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.7172   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.6560   -2.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.1481   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    0.9826    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    0.1591    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.4898    2.8086 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7401   -0.7001    2.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    0.5296    4.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    1.9362    2.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    1.3771   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    2.2577   -1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.1650   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2606   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8273   -0.8874   -2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793   -2.1003   -2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -2.3938   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -3.0546    0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -1.8680   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -1.1724   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051   -0.8996   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -1.9513   -3.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429   -1.9936   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    2.0832    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.3918    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    2.3502    2.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -0.0663    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4220   -0.6033   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6584    1.0176   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0642   -0.8065    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2743   -1.7302    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5446    1.0630    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0321    1.3686   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1393    0.4026   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9769   -0.9474    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6211    0.1025    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0922   -1.7214    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9119   -1.0151    4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2957    0.9123    4.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -0.7366    4.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    0.5363    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -1.9296   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.2174   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    0.0372   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923   -1.6594   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.4586   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.0725   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    1.3235   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.9294    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    1.4958   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -0.8827   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -0.9707   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.7150   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8356   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    0.0460    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.8903   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    1.8487    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0872    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.7904    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    2.1945   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -0.7661   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    1.2184   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -0.8164   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -2.0849    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   -0.8198   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581    0.0873   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6775   -1.7065   -4.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559   -2.9631   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7501   -0.9808   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964   -2.7929   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115   -2.1567   -3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.0014    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.4624   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.0770    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    0.5192    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453    3.0967    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    1.8719    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    0.7398    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.9419    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LSN b	HMDB

Chemical Formula

C₃₄H₅₆NO₁₀P

Average Molecular Weight

669.793

Monoisotopic Molecular Weight

669.364184005

IUPAC Name

{[3-(2-aminoethyl)-1-(3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxy}phosphonic acid

Traditional Name

[3-(2-aminoethyl)-1-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-3,6-dihydroxy-10-{3-[(6-methyloctanoyl)oxy]cyclohexyl}deca-1,7,9-trien-4-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCC(=O)OC1CCCC(C1)C=CC=CC(O)CC(OP(O)(O)=O)C(O)(CCN)C=CC1OC(=O)C=CC1CC

InChI Identifier

InChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)

InChI Key

ZYSAHMPRXHPPAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Fatty acid ester
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
1,3-aminoalcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.08	ALOGPS
logP	3.95	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.84 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	180.7 m³·mol⁻¹	ChemAxon
Polarizability	73.63 Å³	ChemAxon
Number of Rings	2	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]+	240.191	30932474
DeepCCS	[M-H]-	237.805	30932474
DeepCCS	[M-2H]-	270.95	30932474
DeepCCS	[M+Na]+	246.07	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Leustroducsin B	CCC(C)CCCCC(=O)OC1CCCC(C1)C=CC=CC(O)CC(OP(O)(O)=O)C(O)(CCN)C=CC1OC(=O)C=CC1CC	5051.1	Standard polar	33892256
Leustroducsin B	CCC(C)CCCCC(=O)OC1CCCC(C1)C=CC=CC(O)CC(OP(O)(O)=O)C(O)(CCN)C=CC1OC(=O)C=CC1CC	4128.0	Standard non polar	33892256
Leustroducsin B	CCC(C)CCCCC(=O)OC1CCCC(C1)C=CC=CC(O)CC(OP(O)(O)=O)C(O)(CCN)C=CC1OC(=O)C=CC1CC	4778.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Leustroducsin B,3TMS,isomer #1	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN)O[Si](C)(C)C)O[Si](C)(C)C)C1	5050.0	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #1	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN)O[Si](C)(C)C)O[Si](C)(C)C)C1	4510.0	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #1	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN)O[Si](C)(C)C)O[Si](C)(C)C)C1	6100.4	Standard polar	33892256
Leustroducsin B,3TMS,isomer #10	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN([Si](C)(C)C)[Si](C)(C)C)C1	5259.0	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #10	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN([Si](C)(C)C)[Si](C)(C)C)C1	4782.8	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #10	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN([Si](C)(C)C)[Si](C)(C)C)C1	6108.0	Standard polar	33892256
Leustroducsin B,3TMS,isomer #2	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O)C(C=CC2OC(=O)C=CC2CC)(CCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1	5167.2	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #2	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O)C(C=CC2OC(=O)C=CC2CC)(CCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1	4666.7	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #2	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O)C(C=CC2OC(=O)C=CC2CC)(CCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1	6104.8	Standard polar	33892256
Leustroducsin B,3TMS,isomer #3	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN)O[Si](C)(C)C)C1	5012.1	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #3	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN)O[Si](C)(C)C)C1	4519.9	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #3	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN)O[Si](C)(C)C)C1	5980.0	Standard polar	33892256
Leustroducsin B,3TMS,isomer #4	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN[Si](C)(C)C)O[Si](C)(C)C)C1	5129.3	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #4	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN[Si](C)(C)C)O[Si](C)(C)C)C1	4681.5	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #4	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN[Si](C)(C)C)O[Si](C)(C)C)C1	5964.5	Standard polar	33892256
Leustroducsin B,3TMS,isomer #5	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O)C(O)(C=CC2OC(=O)C=CC2CC)CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C1	5322.0	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #5	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O)C(O)(C=CC2OC(=O)C=CC2CC)CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C1	4754.5	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #5	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(CC(OP(=O)(O)O)C(O)(C=CC2OC(=O)C=CC2CC)CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C1	6260.8	Standard polar	33892256
Leustroducsin B,3TMS,isomer #6	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN)O[Si](C)(C)C)C1	4993.9	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #6	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN)O[Si](C)(C)C)C1	4541.7	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #6	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN)O[Si](C)(C)C)C1	5979.8	Standard polar	33892256
Leustroducsin B,3TMS,isomer #7	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN[Si](C)(C)C)O[Si](C)(C)C)C1	5107.7	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #7	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN[Si](C)(C)C)O[Si](C)(C)C)C1	4698.5	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #7	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O[Si](C)(C)C)C(C=CC2OC(=O)C=CC2CC)(CCN[Si](C)(C)C)O[Si](C)(C)C)C1	5960.7	Standard polar	33892256
Leustroducsin B,3TMS,isomer #8	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O)C(C=CC2OC(=O)C=CC2CC)(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C1	5298.1	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #8	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O)C(C=CC2OC(=O)C=CC2CC)(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C1	4776.4	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #8	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O)O)C(C=CC2OC(=O)C=CC2CC)(CCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C1	6265.9	Standard polar	33892256
Leustroducsin B,3TMS,isomer #9	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN[Si](C)(C)C)C1	5078.4	Semi standard non polar	33892256
Leustroducsin B,3TMS,isomer #9	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN[Si](C)(C)C)C1	4719.2	Standard non polar	33892256
Leustroducsin B,3TMS,isomer #9	CCC(C)CCCCC(=O)OC1CCCC(C=CC=CC(O)CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)(C=CC2OC(=O)C=CC2CC)CCN[Si](C)(C)C)C1	5830.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Leustroducsin B GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leustroducsin B 10V, Positive-QTOF	splash10-0fl0-0000179000-35d175fe53f8ab25c486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leustroducsin B 20V, Positive-QTOF	splash10-0irv-5214294000-6af18a88a84472f4d657	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leustroducsin B 40V, Positive-QTOF	splash10-01y9-9410111000-9a914bf855bd4258a50b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leustroducsin B 10V, Negative-QTOF	splash10-016r-6100039000-7622e934503c9c1bb351	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leustroducsin B 20V, Negative-QTOF	splash10-004i-9000011000-29c46363d24ba918e583	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leustroducsin B 40V, Negative-QTOF	splash10-004i-9000000000-5be30abe0c139629e872	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Leustroducsin B (HMDB0254044)

MOL for HMDB0254044 (Leustroducsin B)

3D MOL for HMDB0254044 (Leustroducsin B)

3D SDF for HMDB0254044 (Leustroducsin B)

3D-SDF for HMDB0254044 (Leustroducsin B)

PDB for HMDB0254044 (Leustroducsin B)

3D PDB for HMDB0254044 (Leustroducsin B)

SMILES for HMDB0254044 (Leustroducsin B)

INCHI for HMDB0254044 (Leustroducsin B)

Structure for HMDB0254044 (Leustroducsin B)

3D Structure for HMDB0254044 (Leustroducsin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra