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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:30 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031919

Secondary Accession Numbers

HMDB31919

Metabolite Identification

Common Name

Chaetoglobosin N

Description

Chaetoglobosin N belongs to the class of organic compounds known as chaetoglobosins. These are cytochalasans with a structure in which the hydrogenated isoindole bears an (indol-3-yl)methyl group. Chaetoglobosin N is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, chaetoglobosin N has been detected, but not quantified in, cereals and cereal products. This could make chaetoglobosin N a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 06291319462D          

 40 45  0  0  0  0            999 V2000
    2.6671    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    4.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    2.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -2.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560   -0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 18  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0031919
     RDKit          3D
Chaetoglobosin N
 78 83  0  0  0  0  0  0  0  0999 V2000
    7.4168    2.9147    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    1.9818   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    0.8836    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.2644    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -1.2809   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.3336    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.0934    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.7590    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.6330    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.9697    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -3.0415    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.7772    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -3.9170    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -2.2930   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.9231   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.7729   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.3435    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.3877   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.7070   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.0626   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.1642   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656   -1.0997   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.1555    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221    0.6763    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9372    1.9895    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754    2.7164    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    2.1734    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    0.8686    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.8009    0.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    1.2171    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.3492   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.1393   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.0179   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.6068   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7335   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.0833   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    2.1064   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    2.9080   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    2.4014   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    3.5852   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    3.9324    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    2.9883   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    2.6763    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514    0.8642    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -0.9071    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -1.5820   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -2.2399    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.9398   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -1.1923    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.4595    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    0.9466    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.7693    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0258    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -2.2105    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -3.6296    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -4.1773    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -4.8372    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.5038   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -2.9729   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -2.4638   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -4.0056   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -0.4755   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.0311    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.2622   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.4955   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.7272   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    2.0941   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -2.0507   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.9025   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    0.1063    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410    2.3827    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    3.7160    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7029    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.1566    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.2493   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7842    0.1997   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  6  7  1  0
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 10 11  1  0
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 30 32  1  0
 32 33  1  0
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 39  2  1  0
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 32 16  1  0
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  1 41  1  0
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 21 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END


  Mrv0541 06291319462D          

 40 45  0  0  0  0            999 V2000
    2.6671    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    4.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    2.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7676   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3199   -0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -2.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560   -0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031919

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1NC(=O)C23C1C(C)C1(C)OC1C2\C=C\CC(C)\C=C(C)/C(=O)C(=O)CCC3=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15-

> <INCHI_KEY>
KPZHIOQEYKRXQD-OIJFLVMVSA-N

> <FORMULA>
C33H38N2O5

> <MOLECULAR_WEIGHT>
542.6652

> <EXACT_MASS>
542.278072336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.52251247942403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,11E)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0¹,¹⁸.0¹⁴,¹⁶]henicosa-7,11-diene-2,5,6,21-tetrone

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.411028923666665

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000796949504323

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.125599358795743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.09592034191175

> <JCHEM_POLAR_SURFACE_AREA>
108.63

> <JCHEM_REFRACTIVITY>
153.70499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,11E)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0¹,¹⁸.0¹⁴,¹⁶]henicosa-7,11-diene-2,5,6,21-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031919
     RDKit          3D
Chaetoglobosin N
 78 83  0  0  0  0  0  0  0  0999 V2000
    7.4168    2.9147    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    1.9818   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    0.8836    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.2644    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -1.2809   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.3336    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.0934    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.7590    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.6330    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.9697    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -3.0415    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.7772    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -3.9170    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -2.2930   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.9231   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.7729   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.3435    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.3877   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.7070   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.0626   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.1642   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656   -1.0997   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.1555    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221    0.6763    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9372    1.9895    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754    2.7164    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    2.1734    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    0.8686    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.8009    0.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    1.2171    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.3492   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.1393   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.0179   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.6068   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7335   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.0833   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    2.1064   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    2.9080   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    2.4014   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    3.5852   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    3.9324    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    2.9883   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    2.6763    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514    0.8642    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -0.9071    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -1.5820   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -2.2399    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.9398   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -1.1923    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.4595    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    0.9466    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.7693    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0258    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -2.2105    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -3.6296    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -4.1773    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -4.8372    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.5038   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -2.9729   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -2.4638   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -4.0056   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -0.4755   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.0311    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.2622   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.4955   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.7272   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    2.0941   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -2.0507   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.9025   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    0.1063    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410    2.3827    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    3.7160    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7029    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.1566    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.2493   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.7687   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    1.4407   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.1997   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39  2  1  0
 32  9  1  0
 12 10  1  0
 32 16  1  0
 28 20  1  0
 28 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0       4.979   5.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.439   5.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.700   3.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.996   8.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.257   6.683   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.717   6.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.381   1.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.120   2.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.319   4.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.058   5.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.513   2.433   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.779   3.981   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.597   5.403   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.743   3.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.699   1.238   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.579   0.181   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.083   2.649   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.228   0.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.913   0.119   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.948  -1.421   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.300  -2.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.615  -1.359   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.597  -0.682   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.209  -2.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.335  -3.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.090  -1.801   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.966  -0.534   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.032   0.690   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.696   1.877   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.600  -3.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.596  -4.422   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.113  -3.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.772  -4.931   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.300  -4.734   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.585  -3.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.234  -2.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.900  -2.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.865  -0.881   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.513  -0.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.198  -0.942   0.000  0.00  0.00           C+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2   11                                                       
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    8   15                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    5    9   13                                                  
CONECT   11    3   18                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14    1                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15   18   22   28                                             
CONECT   17   15                                                            
CONECT   18   11   16   19                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   23   24                                             
CONECT   21   20   22   25                                                  
CONECT   22   16   21   26                                                  
CONECT   23   19   20                                                       
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   16   27   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   32   35   40                                                  
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   36   39                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0031919
HETATM    1  C1  UNL     1       7.417   2.915   0.112  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.169   1.982  -0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.332   0.884   0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.482  -0.264   0.896  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.404  -1.281  -0.213  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.533  -0.334   2.017  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.074  -0.093   1.875  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.093  -0.759   1.360  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.632  -0.633   1.165  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.071  -1.970   1.559  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.763  -3.041   0.900  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.587  -2.777   0.627  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.491  -3.917   1.118  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.903  -2.293  -0.729  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.147  -2.923  -1.316  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.091  -0.773  -0.714  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.255  -0.344   0.029  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.375   0.388  -0.653  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.154   1.707  -1.224  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.727   0.063  -0.186  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.382  -1.164  -0.377  1.00  0.00           C  
HETATM   22  N1  UNL     1      -6.666  -1.100  -0.008  1.00  0.00           N  
HETATM   23  C21 UNL     1      -6.873   0.156   0.433  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.022   0.676   0.984  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.937   1.989   1.439  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.775   2.716   1.343  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.637   2.173   0.784  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.715   0.869   0.330  1.00  0.00           C  
HETATM   29  N2  UNL     1      -1.642   0.801   0.843  1.00  0.00           N  
HETATM   30  C27 UNL     1      -0.461   1.217   0.142  1.00  0.00           C  
HETATM   31  O2  UNL     1      -0.081   2.349  -0.121  1.00  0.00           O  
HETATM   32  C28 UNL     1       0.176  -0.139  -0.173  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.164  -0.018  -1.271  1.00  0.00           C  
HETATM   34  O3  UNL     1       0.940  -0.607  -2.346  1.00  0.00           O  
HETATM   35  C30 UNL     1       2.364   0.733  -1.188  1.00  0.00           C  
HETATM   36  C31 UNL     1       3.232   1.083  -2.337  1.00  0.00           C  
HETATM   37  C32 UNL     1       4.233   2.106  -1.919  1.00  0.00           C  
HETATM   38  O4  UNL     1       4.241   2.908  -3.007  1.00  0.00           O  
HETATM   39  C33 UNL     1       5.063   2.401  -0.812  1.00  0.00           C  
HETATM   40  O5  UNL     1       4.640   3.585  -0.295  1.00  0.00           O  
HETATM   41  H1  UNL     1       6.987   3.932   0.309  1.00  0.00           H  
HETATM   42  H2  UNL     1       7.912   2.988  -0.868  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.085   2.676   0.872  1.00  0.00           H  
HETATM   44  H4  UNL     1       7.351   0.864   1.189  1.00  0.00           H  
HETATM   45  H5  UNL     1       6.334  -0.907   1.463  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.469  -1.582  -0.489  1.00  0.00           H  
HETATM   47  H7  UNL     1       4.961  -2.240   0.127  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.990  -0.940  -1.154  1.00  0.00           H  
HETATM   49  H9  UNL     1       4.720  -1.192   2.772  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.976   0.459   2.748  1.00  0.00           H  
HETATM   51  H11 UNL     1       3.002   0.947   2.345  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.171  -1.769   0.809  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.063  -0.026   1.957  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.003  -2.210   2.645  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.536  -3.630   1.208  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.187  -4.177   2.186  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.369  -4.837   0.552  1.00  0.00           H  
HETATM   58  H18 UNL     1      -0.077  -2.504  -1.416  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.965  -2.973  -0.597  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.339  -2.464  -2.278  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.878  -4.006  -1.507  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.157  -0.476  -1.777  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.614  -1.031   0.828  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.362  -0.262  -1.718  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.711   2.495  -0.592  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.536   1.727  -2.182  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.159   2.094  -1.618  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.953  -2.051  -0.794  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.343  -1.902  -0.077  1.00  0.00           H  
HETATM   70  H30 UNL     1      -8.922   0.106   1.053  1.00  0.00           H  
HETATM   71  H31 UNL     1      -8.841   2.383   1.884  1.00  0.00           H  
HETATM   72  H32 UNL     1      -6.751   3.716   1.716  1.00  0.00           H  
HETATM   73  H33 UNL     1      -4.711   2.703   0.691  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.075   1.157   1.701  1.00  0.00           H  
HETATM   75  H35 UNL     1       3.116   0.249  -0.597  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.078   1.769  -0.829  1.00  0.00           H  
HETATM   77  H37 UNL     1       2.527   1.441  -3.121  1.00  0.00           H  
HETATM   78  H38 UNL     1       3.784   0.200  -2.776  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   39
CONECT    3    4   44
CONECT    4    5    6   45
CONECT    5   46   47   48
CONECT    6    7   49   50
CONECT    7    8    8   51
CONECT    8    9   52
CONECT    9   10   32   53
CONECT   10   11   12   54
CONECT   11   12
CONECT   12   13   14
CONECT   13   55   56   57
CONECT   14   15   16   58
CONECT   15   59   60   61
CONECT   16   17   32   62
CONECT   17   18   29   63
CONECT   18   19   20   64
CONECT   19   65   66   67
CONECT   20   21   21   28
CONECT   21   22   68
CONECT   22   23   69
CONECT   23   24   24   28
CONECT   24   25   70
CONECT   25   26   26   71
CONECT   26   27   72
CONECT   27   28   28   73
CONECT   29   30   74
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   75   76
CONECT   36   37   77   78
CONECT   37   38   38   39
CONECT   39   40   40
END

HMDB0031919
     RDKit          3D
Chaetoglobosin N
 78 83  0  0  0  0  0  0  0  0999 V2000
    7.4168    2.9147    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    1.9818   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    0.8836    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.2644    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -1.2809   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.3336    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.0934    1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -0.7590    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -0.6330    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.9697    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -3.0415    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.7772    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -3.9170    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -2.2930   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.9231   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -0.7729   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.3435    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.3877   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.7070   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    0.0626   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.1642   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656   -1.0997   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.1555    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0221    0.6763    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9372    1.9895    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754    2.7164    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6367    2.1734    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    0.8686    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.8009    0.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    1.2171    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.3492   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -0.1393   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.0179   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.6068   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7335   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.0833   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    2.1064   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    2.9080   -3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    2.4014   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    3.5852   -0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865    3.9324    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123    2.9883   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    2.6763    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514    0.8642    1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -0.9071    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694   -1.5820   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -2.2399    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.9398   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -1.1923    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.4595    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    0.9466    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.7693    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.0258    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -2.2105    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -3.6296    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -4.1773    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -4.8372    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.5038   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -2.9729   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -2.4638   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -4.0056   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -0.4755   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -1.0311    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.2622   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.4955   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.7272   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590    2.0941   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -2.0507   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.9025   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    0.1063    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410    2.3827    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    3.7160    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    2.7029    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.1566    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.2493   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.7687   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    1.4407   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.1997   -2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39  2  1  0
 32  9  1  0
 12 10  1  0
 32 16  1  0
 28 20  1  0
 28 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈N₂O₅

Average Molecular Weight

542.6652

Monoisotopic Molecular Weight

542.278072336

IUPAC Name

(7Z,11E)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0¹,¹⁸.0¹⁴,¹⁶]henicosa-7,11-diene-2,5,6,21-tetrone

Traditional Name

(7Z,11E)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0¹,¹⁸.0¹⁴,¹⁶]henicosa-7,11-diene-2,5,6,21-tetrone

CAS Registry Number

156980-59-5

SMILES

CC(C1NC(=O)C23C1C(C)C1(C)OC1C2\C=C\CC(C)\C=C(C)/C(=O)C(=O)CCC3=O)C1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15-

InChI Key

KPZHIOQEYKRXQD-OIJFLVMVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chaetoglobosins. These are cytochalasans with a structure in which the hydrogenated isoindole bears an (indol-3-yl)methyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Chaetoglobosins

Direct Parent

Chaetoglobosins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031919)

Source

Exogenous

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0007 g/L	ALOGPS
logP	4.39	ALOGPS
logP	5.41	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.7 m³·mol⁻¹	ChemAxon
Polarizability	59.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	265.789	30932474
DeepCCS	[M+Na]+	241.167	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	228.5	32859911
AllCCS	[M+NH4]+	231.7	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	229.5	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	234.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chaetoglobosin N	CC(C1NC(=O)C23C1C(C)C1(C)OC1C2\C=C\CC(C)\C=C(C)/C(=O)C(=O)CCC3=O)C1=CNC2=C1C=CC=C2	5270.4	Standard polar	33892256
Chaetoglobosin N	CC(C1NC(=O)C23C1C(C)C1(C)OC1C2\C=C\CC(C)\C=C(C)/C(=O)C(=O)CCC3=O)C1=CNC2=C1C=CC=C2	3890.1	Standard non polar	33892256
Chaetoglobosin N	CC(C1NC(=O)C23C1C(C)C1(C)OC1C2\C=C\CC(C)\C=C(C)/C(=O)C(=O)CCC3=O)C1=CNC2=C1C=CC=C2	4420.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chaetoglobosin N,1TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4818.3	Semi standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4043.7	Standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	4778.6	Semi standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	3968.6	Standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4795.6	Semi standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4079.6	Standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CCC(=O)C1=O	4907.8	Semi standard non polar	33892256
Chaetoglobosin N,1TMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CCC(=O)C1=O	4165.7	Standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	4722.0	Semi standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	3797.8	Standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4787.2	Semi standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4081.1	Standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4657.9	Semi standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	3971.7	Standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	4738.5	Semi standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	4001.4	Standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #5	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	4641.0	Semi standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #5	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	3886.0	Standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #6	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4754.7	Semi standard non polar	33892256
Chaetoglobosin N,2TMS,isomer #6	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4161.3	Standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	4652.7	Semi standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	3844.9	Standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	4579.7	Semi standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	3716.4	Standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4617.0	Semi standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C)C1=O	4008.3	Standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	4592.2	Semi standard non polar	33892256
Chaetoglobosin N,3TMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CCC(=O)C1=O	3928.8	Standard non polar	33892256
Chaetoglobosin N,4TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	4527.6	Semi standard non polar	33892256
Chaetoglobosin N,4TMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C)C(=O)C23C(O[Si](C)(C)C)=CC=C(O[Si](C)(C)C)C1=O	3797.2	Standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5002.7	Semi standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4205.3	Standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	4976.9	Semi standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	4155.5	Standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4997.4	Semi standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4267.4	Standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CCC(=O)C1=O	5079.3	Semi standard non polar	33892256
Chaetoglobosin N,1TBDMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CCC(=O)C1=O	4345.3	Standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5067.3	Semi standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4090.6	Standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5113.4	Semi standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4358.9	Standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5038.0	Semi standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4253.0	Standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	5075.8	Semi standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	4318.0	Standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #5	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	5026.8	Semi standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #5	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	4208.0	Standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #6	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	5126.4	Semi standard non polar	33892256
Chaetoglobosin N,2TBDMS,isomer #6	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CCC(=O)C1=O	4501.3	Standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5139.8	Semi standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #1	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)NC(=O)C23C(O[Si](C)(C)C(C)(C)C)=CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4255.8	Standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)=CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5118.5	Semi standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #2	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=C[NH]C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)=CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4137.9	Standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	5140.0	Semi standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #3	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(=O)CC=C(O[Si](C)(C)C(C)(C)C)C1=O	4410.1	Standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	5119.3	Semi standard non polar	33892256
Chaetoglobosin N,3TBDMS,isomer #4	C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)C4=CN([Si](C)(C)C(C)(C)C)C5=CC=CC=C45)N([Si](C)(C)C(C)(C)C)C(=O)C23C(O[Si](C)(C)C(C)(C)C)=CCC(=O)C1=O	4368.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chaetoglobosin N GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9206560000-b5cd5960bcb385adb96e	2017-09-01	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 - Chaetoglobosin N 10V, Positive-QTOF	splash10-0006-0000090000-3da3205ef9e15c10c8f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 20V, Positive-QTOF	splash10-004l-0200190000-821656ba91bc2c20e41d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 40V, Positive-QTOF	splash10-0a4l-0900000000-9b851925b218d2a46d7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 10V, Negative-QTOF	splash10-0006-0000090000-24f9a09cab49e3ec1fc4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 20V, Negative-QTOF	splash10-0006-2001090000-f7c2514bd59693f45061	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 40V, Negative-QTOF	splash10-0006-9202010000-635ae36ddf9c9a4e9ee3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 10V, Positive-QTOF	splash10-0006-0000090000-5d833771d0379b40c06d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 20V, Positive-QTOF	splash10-054o-0200090000-2ac50a7fd01276700ad8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 40V, Positive-QTOF	splash10-054o-0500190000-3692aa287d575f52d825	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 10V, Negative-QTOF	splash10-0006-0001290000-5403e6bcc2c940eb6919	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 20V, Negative-QTOF	splash10-0006-0001390000-cab048fbcdb877751db7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chaetoglobosin N 40V, Negative-QTOF	splash10-014i-0900020000-1909730f4b97504373ed	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008607

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

131751214

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Chaetoglobosin N (HMDB0031919)

MOL for HMDB0031919 (Chaetoglobosin N)

3D MOL for HMDB0031919 (Chaetoglobosin N)

3D SDF for HMDB0031919 (Chaetoglobosin N)

3D-SDF for HMDB0031919 (Chaetoglobosin N)

PDB for HMDB0031919 (Chaetoglobosin N)

3D PDB for HMDB0031919 (Chaetoglobosin N)

SMILES for HMDB0031919 (Chaetoglobosin N)

INCHI for HMDB0031919 (Chaetoglobosin N)

Structure for HMDB0031919 (Chaetoglobosin N)

3D Structure for HMDB0031919 (Chaetoglobosin N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra