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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:33:36 UTC

Update Date

2021-09-26 23:04:12 UTC

HMDB ID

HMDB0251913

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ergosine

Description

.alpha.-Ergosine belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives. .alpha.-Ergosine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ergosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ergosine 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


  Mrv1533004241517122D          

 40 46  0  0  0  0            999 V2000
    9.0024    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    2.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    3.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    4.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    5.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    5.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    5.4660    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
 27 30  2  0  0  0  0
 20 30  1  0  0  0  0
 23 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0251913
     RDKit          3D
Ergosine
 77 83  0  0  0  0  0  0  0  0999 V2000
    5.7860    2.7582    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    1.7068    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    1.0855    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.7218    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.4115    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.2878    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -1.8152    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.5568   -0.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -1.8654   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -2.5434   -2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -1.7606   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -1.5329   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -0.1178   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.7769   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.1050   -1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.8810   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.3411   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.5001   -0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.8417   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.6795   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.2551   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.4849    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.1138    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.6499    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.3807    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971    2.0606    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    2.0230    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341    1.2819    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    1.0242    1.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2109    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0842   -0.0645    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    0.6227    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.8684   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.3674   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.2631   -1.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.6482   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.9934   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.5484    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7369    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.0032    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    2.2919    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    3.6373    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    3.0915    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.2780    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.4984    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    1.9012    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351    0.5669    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    0.2804    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.2077    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.0954    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.9405   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -2.6064   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -2.5207   -3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -3.5844   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.4291   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.8197   -3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2989   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.0013   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    2.8845    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7348   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.5765   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.1783   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -2.3171   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.2594    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    1.3971    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    2.6334    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661    2.5565    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4628    1.3892    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2335   -0.1873   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -1.9216   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.9032   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    0.6133   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -2.9230   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -3.2399   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -2.9082   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -1.7221   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.0177   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 16 38  1  0
 38 39  2  0
 38 40  1  0
 40  5  1  0
 12  8  1  0
 40 13  1  0
 37 21  1  0
 34 23  1  0
 32 24  1  0
 32 28  2  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
M  END


  Mrv1533004241517122D          

 40 46  0  0  0  0            999 V2000
    9.0024    4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2178    4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0462    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6047    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744    2.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    3.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    4.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    5.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    5.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    5.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    5.4660    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
 27 30  2  0  0  0  0
 20 30  1  0  0  0  0
 23 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251913

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)

> <INCHI_KEY>
NESVMZOPWPCFAU-UHFFFAOYSA-N

> <FORMULA>
C30H37N5O5

> <MOLECULAR_WEIGHT>
547.656

> <EXACT_MASS>
547.279469311

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.98695488751294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.1956139366040937

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.680851666756428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.696014409814143

> <JCHEM_PKA_STRONGEST_BASIC>
7.780494030978259

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
149.22240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251913
     RDKit          3D
Ergosine
 77 83  0  0  0  0  0  0  0  0999 V2000
    5.7860    2.7582    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    1.7068    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    1.0855    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.7218    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.4115    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.2878    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -1.8152    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.5568   -0.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -1.8654   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -2.5434   -2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -1.7606   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -1.5329   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -0.1178   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.7769   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.1050   -1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.8810   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.3411   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.5001   -0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.8417   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.6795   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.2551   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.4849    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.1138    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.6499    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.3807    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971    2.0606    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    2.0230    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341    1.2819    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    1.0242    1.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2109    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0842   -0.0645    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    0.6227    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.8684   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.3674   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.2631   -1.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.6482   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.9934   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.5484    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7369    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.0032    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    2.2919    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    3.6373    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    3.0915    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.2780    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.4984    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    1.9012    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351    0.5669    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    0.2804    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.2077    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.0954    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.9405   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -2.6064   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -2.5207   -3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -3.5844   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.4291   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.8197   -3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2989   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.0013   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    2.8845    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7348   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.5765   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.1783   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -2.3171   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.2594    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    1.3971    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    2.6334    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661    2.5565    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4628    1.3892    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2335   -0.1873   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -1.9216   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.9032   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    0.6133   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -2.9230   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -3.2399   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -2.9082   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -1.7221   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.0177   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 16 38  1  0
 38 39  2  0
 38 40  1  0
 40  5  1  0
 12  8  1  0
 40 13  1  0
 37 21  1  0
 34 23  1  0
 32 24  1  0
 32 28  2  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      16.804   7.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.340   8.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.020   9.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.195   7.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.731   7.666   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.586   6.636   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.586   5.096   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.832   4.191   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.748   3.213   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.788   3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.217   5.866   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.122   7.112   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.615   7.432   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.802   8.618   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.468   9.388   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.788  10.894   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.320  11.055   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.946   9.649   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.411   9.173   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.555  10.203   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   31                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   18   29                                                  
CONECT   29   28   14                                                       
CONECT   30   27   20   23                                                  
CONECT   31    9   32                                                       
CONECT   32   31    6   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

COMPND    HMDB0251913
HETATM    1  C1  UNL     1       5.786   2.758   2.490  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.340   1.707   1.451  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.635   1.085   0.958  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.510   0.722   2.180  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.938  -0.411   1.391  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.926  -1.288   0.739  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.890  -1.815   1.362  1.00  0.00           O  
HETATM    8  N1  UNL     1       4.795  -1.557  -0.650  1.00  0.00           N  
HETATM    9  C7  UNL     1       5.744  -1.865  -1.708  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.877  -2.543  -2.744  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.585  -1.761  -2.654  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.437  -1.533  -1.188  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.941  -0.118  -0.877  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.863   0.777  -1.387  1.00  0.00           O  
HETATM   15  O3  UNL     1       1.684   0.105  -1.416  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.981   0.881  -0.504  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.088   2.341  -0.825  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.413   0.500  -0.588  1.00  0.00           N  
HETATM   19  C14 UNL     1      -0.848  -0.842  -0.334  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.044  -1.680  -0.032  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.251  -1.255  -0.412  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.079  -0.485   0.553  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.269  -0.114   0.193  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.071   0.650   1.168  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.517   1.381   2.200  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.397   2.061   3.020  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.785   2.023   2.831  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.334   1.282   1.787  1.00  0.00           C  
HETATM   29  N3  UNL     1      -8.579   1.024   1.323  1.00  0.00           N  
HETATM   30  C23 UNL     1      -8.442   0.211   0.256  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.084  -0.064   0.022  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.428   0.623   0.998  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.333  -0.868  -0.943  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.928  -0.367  -1.112  1.00  0.00           C  
HETATM   35  N4  UNL     1      -4.154  -1.263  -1.952  1.00  0.00           N  
HETATM   36  C28 UNL     1      -4.433  -2.648  -1.714  1.00  0.00           C  
HETATM   37  C29 UNL     1      -2.758  -0.993  -1.818  1.00  0.00           C  
HETATM   38  C30 UNL     1       1.580   0.548   0.818  1.00  0.00           C  
HETATM   39  O5  UNL     1       1.029   0.737   1.937  1.00  0.00           O  
HETATM   40  N5  UNL     1       2.855  -0.003   0.530  1.00  0.00           N  
HETATM   41  H1  UNL     1       6.596   2.292   3.088  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.237   3.637   1.982  1.00  0.00           H  
HETATM   43  H3  UNL     1       4.925   3.092   3.100  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.826   2.278   0.681  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.528   0.498   0.048  1.00  0.00           H  
HETATM   46  H6  UNL     1       7.378   1.901   0.690  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.135   0.567   1.808  1.00  0.00           H  
HETATM   48  H8  UNL     1       5.102   0.280   3.035  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.641   1.208   2.699  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.473  -1.095   2.193  1.00  0.00           H  
HETATM   51  H11 UNL     1       6.207  -0.941  -2.068  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.464  -2.606  -1.306  1.00  0.00           H  
HETATM   53  H13 UNL     1       5.303  -2.521  -3.747  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.670  -3.584  -2.383  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.761  -2.429  -3.025  1.00  0.00           H  
HETATM   56  H16 UNL     1       3.630  -0.820  -3.236  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.800  -2.299  -0.722  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.609   1.001  -2.312  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.275   2.884   0.126  1.00  0.00           H  
HETATM   60  H20 UNL     1       0.150   2.735  -1.258  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.892   2.577  -1.539  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.148   1.178  -0.834  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.345  -2.317  -0.183  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.678  -0.259   1.509  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.457   1.397   2.326  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.013   2.633   3.823  1.00  0.00           H  
HETATM   67  H27 UNL     1      -7.466   2.556   3.475  1.00  0.00           H  
HETATM   68  H28 UNL     1      -9.463   1.389   1.722  1.00  0.00           H  
HETATM   69  H29 UNL     1      -9.233  -0.187  -0.350  1.00  0.00           H  
HETATM   70  H30 UNL     1      -6.232  -1.922  -0.543  1.00  0.00           H  
HETATM   71  H31 UNL     1      -6.851  -0.903  -1.924  1.00  0.00           H  
HETATM   72  H32 UNL     1      -4.948   0.613  -1.635  1.00  0.00           H  
HETATM   73  H33 UNL     1      -4.450  -2.923  -0.641  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.650  -3.240  -2.235  1.00  0.00           H  
HETATM   75  H35 UNL     1      -5.400  -2.908  -2.215  1.00  0.00           H  
HETATM   76  H36 UNL     1      -2.218  -1.722  -2.487  1.00  0.00           H  
HETATM   77  H37 UNL     1      -2.474   0.018  -2.123  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5   48   49
CONECT    5    6   40   50
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57
CONECT   13   14   15   40
CONECT   14   58
CONECT   15   16
CONECT   16   17   18   38
CONECT   17   59   60   61
CONECT   18   19   62
CONECT   19   20   20   21
CONECT   21   22   37   63
CONECT   22   23   23   64
CONECT   23   24   34
CONECT   24   25   25   32
CONECT   25   26   65
CONECT   26   27   27   66
CONECT   27   28   67
CONECT   28   29   32   32
CONECT   29   30   68
CONECT   30   31   31   69
CONECT   31   32   33
CONECT   33   34   70   71
CONECT   34   35   72
CONECT   35   36   37
CONECT   36   73   74   75
CONECT   37   76   77
CONECT   38   39   39   40
END

HMDB0251913
     RDKit          3D
Ergosine
 77 83  0  0  0  0  0  0  0  0999 V2000
    5.7860    2.7582    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    1.7068    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    1.0855    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.7218    2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.4115    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.2878    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -1.8152    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.5568   -0.6500 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437   -1.8654   -1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -2.5434   -2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -1.7606   -2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -1.5329   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -0.1178   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.7769   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.1050   -1.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.8810   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.3411   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    0.5001   -0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.8417   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -1.6795   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511   -1.2551   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.4849    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.1138    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.6499    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.3807    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971    2.0606    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    2.0230    2.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341    1.2819    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    1.0242    1.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4416    0.2109    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0842   -0.0645    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    0.6227    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.8684   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.3674   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -1.2631   -1.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.6482   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.9934   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.5484    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7369    1.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.0032    0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    2.2919    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    3.6373    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    3.0915    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.2780    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275    0.4984    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    1.9012    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351    0.5669    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    0.2804    3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.2077    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.0954    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.9405   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -2.6064   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -2.5207   -3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -3.5844   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.4291   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.8197   -3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2989   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    1.0013   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    2.8845    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7348   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    2.5765   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.1783   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452   -2.3171   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.2594    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    1.3971    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    2.6334    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661    2.5565    3.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4628    1.3892    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2335   -0.1873   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -1.9216   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.9032   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478    0.6133   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -2.9230   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -3.2399   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -2.9082   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -1.7221   -2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.0177   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 16 38  1  0
 38 39  2  0
 38 40  1  0
 40  5  1  0
 12  8  1  0
 40 13  1  0
 37 21  1  0
 34 23  1  0
 32 24  1  0
 32 28  2  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-Hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate	Generator

Chemical Formula

C₃₀H₃₇N₅O₅

Average Molecular Weight

547.656

Monoisotopic Molecular Weight

547.279469311

IUPAC Name

N-[2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)

InChI Key

NESVMZOPWPCFAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergopeptines

Alternative Parents

Substituents

Hybrid peptide
Ergopeptine
Alpha-dipeptide
Lysergic acid amide
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Quinoline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
1,4-diazinane
Benzenoid
Oxazolidinone
Piperazine
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Oxazolidine
Carboxamide group
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Tertiary amine
Orthocarboxylic acid derivative
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Alkanolamine
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	2.69	ALOGPS
logP	2.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.22 m³·mol⁻¹	ChemAxon
Polarizability	58.99 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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]+	227.048	30932474
DeepCCS	[M-H]-	224.652	30932474
DeepCCS	[M-2H]-	257.537	30932474
DeepCCS	[M+Na]+	232.96	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.7	32859911
AllCCS	[M+NH4]+	229.0	32859911
AllCCS	[M+Na]+	229.3	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	211.8	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ergosine	CC(C)CC1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O	5809.4	Standard polar	33892256
Ergosine	CC(C)CC1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O	4231.8	Standard non polar	33892256
Ergosine	CC(C)CC1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O	4944.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ergosine,2TMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4379.2	Semi standard non polar	33892256
Ergosine,2TMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4482.5	Standard non polar	33892256
Ergosine,2TMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5774.4	Standard polar	33892256
Ergosine,2TMS,isomer #2	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)C(=O)N12	4423.8	Semi standard non polar	33892256
Ergosine,2TMS,isomer #2	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)C(=O)N12	4389.3	Standard non polar	33892256
Ergosine,2TMS,isomer #2	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)C(=O)N12	5760.2	Standard polar	33892256
Ergosine,2TMS,isomer #3	CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4348.4	Semi standard non polar	33892256
Ergosine,2TMS,isomer #3	CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4478.8	Standard non polar	33892256
Ergosine,2TMS,isomer #3	CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5782.7	Standard polar	33892256
Ergosine,3TMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4358.7	Semi standard non polar	33892256
Ergosine,3TMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	4459.8	Standard non polar	33892256
Ergosine,3TMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C)CC4N(C)C3)[Si](C)(C)C)C(=O)N12	5546.3	Standard polar	33892256
Ergosine,2TBDMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4779.4	Semi standard non polar	33892256
Ergosine,2TBDMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4923.9	Standard non polar	33892256
Ergosine,2TBDMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5815.8	Standard polar	33892256
Ergosine,2TBDMS,isomer #2	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)C(=O)N12	4822.4	Semi standard non polar	33892256
Ergosine,2TBDMS,isomer #2	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)C(=O)N12	4809.9	Standard non polar	33892256
Ergosine,2TBDMS,isomer #2	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(NC(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)C(=O)N12	5830.8	Standard polar	33892256
Ergosine,2TBDMS,isomer #3	CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4726.4	Semi standard non polar	33892256
Ergosine,2TBDMS,isomer #3	CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4888.1	Standard non polar	33892256
Ergosine,2TBDMS,isomer #3	CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5845.5	Standard polar	33892256
Ergosine,3TBDMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4924.3	Semi standard non polar	33892256
Ergosine,3TBDMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5056.5	Standard non polar	33892256
Ergosine,3TBDMS,isomer #1	CC(C)CC1C(=O)N2CCCC2C2(O[Si](C)(C)C(C)(C)C)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=CN6[Si](C)(C)C(C)(C)C)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5584.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosine GC-MS (TBDMS_1_3) - 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 - Ergosine 10V, Positive-QTOF	splash10-0002-0000090000-d4bdde151595da6dbe36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosine 20V, Positive-QTOF	splash10-0002-0020090000-e0f6c3f8f1da2c8505f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosine 40V, Positive-QTOF	splash10-00di-1090000000-cf69260b871226b2284b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosine 10V, Negative-QTOF	splash10-0002-0000090000-d4ce0e0c31b3766c761c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosine 20V, Negative-QTOF	splash10-0002-0010490000-5f821d3861e7f06b9e19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosine 40V, Negative-QTOF	splash10-00c1-9140110000-a02faead597a629d43a8	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

275306

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 Ergosine (HMDB0251913)

MOL for HMDB0251913 (Ergosine)

3D MOL for HMDB0251913 (Ergosine)

3D SDF for HMDB0251913 (Ergosine)

3D-SDF for HMDB0251913 (Ergosine)

PDB for HMDB0251913 (Ergosine)

3D PDB for HMDB0251913 (Ergosine)

SMILES for HMDB0251913 (Ergosine)

INCHI for HMDB0251913 (Ergosine)

Structure for HMDB0251913 (Ergosine)

3D Structure for HMDB0251913 (Ergosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra