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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:38:18 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038344

Secondary Accession Numbers

HMDB38344

Metabolite Identification

Common Name

Spirolide C

Description

Spirolide C belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review a significant number of articles have been published on Spirolide C.

Structure

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


  Mrv0541 09111223382D          

 51 57  0  0  0  0            999 V2000
   -1.8807    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    3.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    0.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -0.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -3.5450    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
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 39  2  0  0  0  0
 14 24  1  0  0  0  0
 14 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  2  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 46  1  0  0  0  0
 35 49  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
M  END

HMDB0038344
     RDKit          3D
Spirolide C
114120  0  0  0  0  0  0  0  0999 V2000
   -1.9262   -1.9851    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.6722    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.3494    2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.9940    2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.0121    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.5876    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.8535    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.9857   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -3.8116   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -3.8443   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -2.5964   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -2.6082   -3.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.2933   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -0.8907   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.5504   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.0294    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    0.3234    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    0.7995    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.8466    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.0975    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.1368    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4970    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413   -1.2785    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093   -0.0594   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.0319   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.3909   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.5449   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.4307    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.2771    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    3.3438    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    2.2796   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    3.4753   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    1.1418   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.4620   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    2.1963   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.4788   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    3.4338    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    2.6520    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.2437    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.4899    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.8544    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -1.4268    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -0.7426    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    0.7471    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174    1.3576   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    1.1355    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6347    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.3546   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0388   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    2.1482   -2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.2110   -3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.2318   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -2.0045    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.2331    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -1.4784    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8361    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.4511    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.1258    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.9069    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -4.5791    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.7268    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -4.6941   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -2.9028   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -4.6631   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -4.0642   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.7531   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -2.1513   -4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.9762   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -3.6186   -4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.5027   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.3375   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.2133   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -2.6209   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -1.7073    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.9565    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    1.7912   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    1.4051    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810    0.8894    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103   -0.6193    3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -0.7411    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    2.9443    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    2.3844   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.9591   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.9269   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.3929    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.9304    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    3.4857    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.2636    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.2512   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    4.1760   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.3876   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.6187   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.4748   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    4.3480    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    3.7909    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    2.6364    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    3.1042    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.8814    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -2.5095    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -1.2097    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -1.1384   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -1.0669    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799    2.3835   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    1.3055   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1108    0.7659   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    0.3506    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.2491    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -2.6892    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    2.9630   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    4.1043   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.7095   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.1520   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    1.4311   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51114  1  0
M  END


  Mrv0541 09111223382D          

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 47 50  1  0  0  0  0
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 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038344

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)C(C)CC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3

> <INCHI_IDENTIFIER>
InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+

> <INCHI_KEY>
BDNZANPABAQRBQ-LGUFXXKBSA-N

> <FORMULA>
C43H63NO7

> <MOLECULAR_WEIGHT>
705.9628

> <EXACT_MASS>
705.460453375

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.93854510640583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(10E)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
7.476384411666666

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.507849088809714

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.11481710195498

> <JCHEM_PKA_STRONGEST_BASIC>
6.834239456728953

> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000002

> <JCHEM_REFRACTIVITY>
200.48280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(10E)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038344
     RDKit          3D
Spirolide C
114120  0  0  0  0  0  0  0  0999 V2000
   -1.9262   -1.9851    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.6722    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.3494    2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.9940    2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.0121    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.5876    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.8535    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.9857   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -3.8116   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -3.8443   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -2.5964   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -2.6082   -3.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.2933   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -0.8907   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.5504   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.0294    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    0.3234    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    0.7995    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.8466    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.0975    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.1368    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4970    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413   -1.2785    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093   -0.0594   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.0319   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.3909   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.5449   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.4307    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7019    3.3438    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    2.2796   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    3.4753   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    1.1418   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.4620   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    2.1963   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.4788   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    3.4338    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    2.6520    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.2437    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.4899    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.8544    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -1.4268    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -0.7426    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    0.7471    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174    1.3576   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    1.1355    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6347    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.3546   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0388   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    2.1482   -2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.2110   -3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.2318   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -2.0045    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.2331    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -1.4784    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8361    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.4511    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.1258    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.9069    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -4.5791    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.7268    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -4.6941   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -2.9028   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -4.6631   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -4.0642   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.7531   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -2.1513   -4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.9762   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -3.6186   -4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.5027   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.3375   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.2133   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -2.6209   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -1.7073    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.9565    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    1.7912   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    1.4051    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810    0.8894    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103   -0.6193    3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -0.7411    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    2.9443    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    2.3844   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.9591   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.9269   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.3929    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.9304    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    3.4857    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.2636    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.2512   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    4.1760   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.3876   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.6187   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.4748   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    4.3480    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    3.7909    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    2.6364    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    3.1042    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.8814    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -2.5095    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -1.2097    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -1.1384   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -1.0669    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799    2.3835   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    1.3055   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1108    0.7659   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    0.3506    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.2491    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -2.6892    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    2.9630   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    4.1043   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.7095   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.1520   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    1.4311   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.2751   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 51114  1  0
M  END

HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -3.511   2.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.511   1.058   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.179   0.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.850   1.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.850   2.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.179   3.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.396   1.695   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.879   2.105   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.479   3.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.746   4.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.230   5.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.927   4.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.410  -0.840   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.845   0.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.188   6.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.644   6.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.166   0.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.500   1.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.834   0.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.922   1.448   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.540   2.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.524   2.936   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.585   1.153   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.251   0.912   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.282  -0.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.515  -1.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.011  -1.248   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.169   0.553   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.981  -0.979   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.210  -1.910   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.626  -1.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.813   0.227   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.647  -0.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.493  -1.227   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.108  -2.641   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.643  -2.487   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.023  -3.436   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.439  -2.833   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.076  -1.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.076  -3.149   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.258  -0.840   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.410  -3.919   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.179  -1.248   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.143  -2.972   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.813  -0.071   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.580  -2.805   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.261  -4.316   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.595  -5.086   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.735  -4.052   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.855  -4.945   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.759  -6.617   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7   12                                             
CONECT    6    1    5                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12    5   11                                                       
CONECT   13    4   39                                                       
CONECT   14    2   24   27                                                  
CONECT   15   11                                                            
CONECT   16   10                                                            
CONECT   17    7   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20                                                            
CONECT   23   21   28   32                                                  
CONECT   24   14   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   44                                                  
CONECT   27   14   26                                                       
CONECT   28   23   29                                                       
CONECT   29   28   30   33   36                                             
CONECT   30   29   31   37   38                                             
CONECT   31   30   32                                                       
CONECT   32   23   31                                                       
CONECT   33   29   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   46   49                                             
CONECT   36   29   35                                                       
CONECT   37   30                                                            
CONECT   38   30                                                            
CONECT   39   13   40   41                                                  
CONECT   40   39   42   50                                                  
CONECT   41   39                                                            
CONECT   42   40                                                            
CONECT   43    3                                                            
CONECT   44   26                                                            
CONECT   45   25                                                            
CONECT   46   35   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49   51                                                  
CONECT   49   35   48                                                       
CONECT   50   40   47                                                       
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0038344
HETATM    1  C1  UNL     1      -1.926  -1.985   0.519  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.207  -1.672   1.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.135  -1.349   2.721  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.187  -1.994   2.450  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.232  -1.012   1.885  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.890  -1.588   0.676  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.689  -2.853   0.636  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.974  -3.986  -0.140  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.789  -3.812  -1.611  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.300  -3.844  -1.921  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.429  -2.596  -2.211  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.986  -2.608  -3.694  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.975  -1.293  -1.676  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.653  -0.891  -0.356  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.018  -1.550  -0.426  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.826  -1.029   0.776  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.220   0.323   0.300  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.604   0.799   0.426  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.081   0.847   1.814  1.00  0.00           C  
HETATM   20  C19 UNL     1       8.156   0.098   1.915  1.00  0.00           C  
HETATM   21  C20 UNL     1       8.964  -0.137   3.147  1.00  0.00           C  
HETATM   22  C21 UNL     1       8.459  -0.497   0.623  1.00  0.00           C  
HETATM   23  O1  UNL     1       9.441  -1.278   0.378  1.00  0.00           O  
HETATM   24  O2  UNL     1       7.509  -0.059  -0.235  1.00  0.00           O  
HETATM   25  C22 UNL     1       4.283   1.032  -0.230  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.585   2.391  -0.732  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.845   0.545  -0.366  1.00  0.00           C  
HETATM   28  C25 UNL     1       2.101   1.431   0.540  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.128   2.277   0.245  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.702   3.344   1.241  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.372   2.280  -1.039  1.00  0.00           C  
HETATM   32  O3  UNL     1      -0.312   3.475  -1.230  1.00  0.00           O  
HETATM   33  C29 UNL     1      -0.566   1.142  -1.206  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.009   1.462  -1.163  1.00  0.00           C  
HETATM   35  O4  UNL     1      -2.420   2.196  -0.062  1.00  0.00           O  
HETATM   36  C31 UNL     1      -3.745   2.479  -0.383  1.00  0.00           C  
HETATM   37  C32 UNL     1      -4.334   3.434   0.586  1.00  0.00           C  
HETATM   38  C33 UNL     1      -5.411   2.652   1.290  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.256   1.244   0.721  1.00  0.00           C  
HETATM   40  O5  UNL     1      -4.581   0.490   1.646  1.00  0.00           O  
HETATM   41  C35 UNL     1      -4.503  -0.854   1.278  1.00  0.00           C  
HETATM   42  C36 UNL     1      -5.899  -1.427   1.402  1.00  0.00           C  
HETATM   43  C37 UNL     1      -6.744  -0.743   0.354  1.00  0.00           C  
HETATM   44  C38 UNL     1      -6.683   0.747   0.481  1.00  0.00           C  
HETATM   45  C39 UNL     1      -7.217   1.358  -0.791  1.00  0.00           C  
HETATM   46  O6  UNL     1      -7.504   1.136   1.538  1.00  0.00           O  
HETATM   47  C40 UNL     1      -3.615  -1.635   2.216  1.00  0.00           C  
HETATM   48  O7  UNL     1      -4.538   1.355  -0.443  1.00  0.00           O  
HETATM   49  C41 UNL     1      -3.622   3.039  -1.784  1.00  0.00           C  
HETATM   50  C42 UNL     1      -2.551   2.148  -2.380  1.00  0.00           C  
HETATM   51  C43 UNL     1      -3.238   1.211  -3.351  1.00  0.00           C  
HETATM   52  H1  UNL     1      -2.704  -2.232  -0.222  1.00  0.00           H  
HETATM   53  H2  UNL     1      -0.909  -2.005   0.185  1.00  0.00           H  
HETATM   54  H3  UNL     1      -0.967  -0.233   2.638  1.00  0.00           H  
HETATM   55  H4  UNL     1      -1.467  -1.478   3.777  1.00  0.00           H  
HETATM   56  H5  UNL     1       0.102  -2.836   1.736  1.00  0.00           H  
HETATM   57  H6  UNL     1       0.535  -2.451   3.402  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.614  -0.126   1.676  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.987  -0.907   2.661  1.00  0.00           H  
HETATM   60  H9  UNL     1       2.870  -4.579   0.157  1.00  0.00           H  
HETATM   61  H10 UNL     1       1.142  -4.727   0.142  1.00  0.00           H  
HETATM   62  H11 UNL     1       2.236  -4.694  -2.109  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.046  -2.903  -2.374  1.00  0.00           H  
HETATM   64  H13 UNL     1       0.046  -4.663  -2.636  1.00  0.00           H  
HETATM   65  H14 UNL     1      -0.279  -4.064  -1.001  1.00  0.00           H  
HETATM   66  H15 UNL     1       3.518  -2.753  -2.275  1.00  0.00           H  
HETATM   67  H16 UNL     1       2.777  -2.151  -4.318  1.00  0.00           H  
HETATM   68  H17 UNL     1       1.081  -1.976  -3.816  1.00  0.00           H  
HETATM   69  H18 UNL     1       1.707  -3.619  -4.019  1.00  0.00           H  
HETATM   70  H19 UNL     1       2.163  -0.503  -2.428  1.00  0.00           H  
HETATM   71  H20 UNL     1       0.901  -1.337  -1.487  1.00  0.00           H  
HETATM   72  H21 UNL     1       4.521  -1.213  -1.376  1.00  0.00           H  
HETATM   73  H22 UNL     1       4.034  -2.621  -0.319  1.00  0.00           H  
HETATM   74  H23 UNL     1       5.681  -1.707   0.919  1.00  0.00           H  
HETATM   75  H24 UNL     1       4.176  -0.956   1.667  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.754   1.791  -0.086  1.00  0.00           H  
HETATM   77  H26 UNL     1       6.628   1.405   2.631  1.00  0.00           H  
HETATM   78  H27 UNL     1       9.281   0.889   3.486  1.00  0.00           H  
HETATM   79  H28 UNL     1       8.410  -0.619   3.951  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.854  -0.741   2.936  1.00  0.00           H  
HETATM   81  H30 UNL     1       5.086   2.944   0.090  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.291   2.384  -1.586  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.658   2.959  -0.953  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.598   0.927  -1.412  1.00  0.00           H  
HETATM   85  H34 UNL     1       2.399   1.393   1.593  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.977   2.930   2.251  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.376   3.486   1.247  1.00  0.00           H  
HETATM   88  H37 UNL     1       1.291   4.264   1.128  1.00  0.00           H  
HETATM   89  H38 UNL     1       1.140   2.251  -1.856  1.00  0.00           H  
HETATM   90  H39 UNL     1       0.402   4.176  -1.312  1.00  0.00           H  
HETATM   91  H40 UNL     1      -0.361   0.388  -0.435  1.00  0.00           H  
HETATM   92  H41 UNL     1      -0.378   0.619  -2.186  1.00  0.00           H  
HETATM   93  H42 UNL     1      -2.557   0.475  -1.087  1.00  0.00           H  
HETATM   94  H43 UNL     1      -4.729   4.348   0.075  1.00  0.00           H  
HETATM   95  H44 UNL     1      -3.585   3.791   1.331  1.00  0.00           H  
HETATM   96  H45 UNL     1      -5.315   2.636   2.382  1.00  0.00           H  
HETATM   97  H46 UNL     1      -6.385   3.104   1.017  1.00  0.00           H  
HETATM   98  H47 UNL     1      -4.144  -0.881   0.230  1.00  0.00           H  
HETATM   99  H48 UNL     1      -5.845  -2.509   1.188  1.00  0.00           H  
HETATM  100  H49 UNL     1      -6.272  -1.210   2.428  1.00  0.00           H  
HETATM  101  H50 UNL     1      -6.445  -1.138  -0.621  1.00  0.00           H  
HETATM  102  H51 UNL     1      -7.798  -1.067   0.524  1.00  0.00           H  
HETATM  103  H52 UNL     1      -7.580   2.384  -0.593  1.00  0.00           H  
HETATM  104  H53 UNL     1      -6.450   1.306  -1.580  1.00  0.00           H  
HETATM  105  H54 UNL     1      -8.111   0.766  -1.108  1.00  0.00           H  
HETATM  106  H55 UNL     1      -7.850   0.351   2.037  1.00  0.00           H  
HETATM  107  H56 UNL     1      -3.700  -1.249   3.243  1.00  0.00           H  
HETATM  108  H57 UNL     1      -4.017  -2.689   2.244  1.00  0.00           H  
HETATM  109  H58 UNL     1      -4.573   2.963  -2.327  1.00  0.00           H  
HETATM  110  H59 UNL     1      -3.319   4.104  -1.782  1.00  0.00           H  
HETATM  111  H60 UNL     1      -1.803   2.709  -2.952  1.00  0.00           H  
HETATM  112  H61 UNL     1      -3.160   0.152  -3.027  1.00  0.00           H  
HETATM  113  H62 UNL     1      -4.316   1.431  -3.457  1.00  0.00           H  
HETATM  114  H63 UNL     1      -2.803   1.275  -4.369  1.00  0.00           H  
CONECT    1    2    2   52   53
CONECT    2    3   47
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9   60   61
CONECT    9   10   11   62
CONECT   10   63   64   65
CONECT   11   12   13   66
CONECT   12   67   68   69
CONECT   13   14   70   71
CONECT   14   15   27
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   25   25
CONECT   18   19   24   76
CONECT   19   20   20   77
CONECT   20   21   22
CONECT   21   78   79   80
CONECT   22   23   23   24
CONECT   25   26   27
CONECT   26   81   82   83
CONECT   27   28   84
CONECT   28   29   29   85
CONECT   29   30   31
CONECT   30   86   87   88
CONECT   31   32   33   89
CONECT   32   90
CONECT   33   34   91   92
CONECT   34   35   50   93
CONECT   35   36
CONECT   36   37   48   49
CONECT   37   38   94   95
CONECT   38   39   96   97
CONECT   39   40   44   48
CONECT   40   41
CONECT   41   42   47   98
CONECT   42   43   99  100
CONECT   43   44  101  102
CONECT   44   45   46
CONECT   45  103  104  105
CONECT   46  106
CONECT   47  107  108
CONECT   49   50  109  110
CONECT   50   51  111
CONECT   51  112  113  114
END

HMDB0038344
     RDKit          3D
Spirolide C
114120  0  0  0  0  0  0  0  0999 V2000
   -1.9262   -1.9851    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -1.6722    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.3494    2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.9940    2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -1.0121    1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.5876    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.8535    0.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.9857   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -3.8116   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -3.8443   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -2.5964   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -2.6082   -3.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.2933   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -0.8907   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -1.5504   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.0294    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    0.3234    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    0.7995    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811    0.8466    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.0975    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.1368    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594   -0.4970    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413   -1.2785    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093   -0.0594   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.0319   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.3909   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.5449   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.4307    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.2771    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    3.3438    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    2.2796   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    3.4753   -1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    1.1418   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.4620   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    2.1963   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.4788   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    3.4338    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    2.6520    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558    1.2437    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    0.4899    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.8544    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -1.4268    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -0.7426    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    0.7471    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174    1.3576   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    1.1355    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -1.6347    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    1.3546   -0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0388   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    2.1482   -2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.2110   -3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.2318   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -2.0045    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.2331    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -1.4784    3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8361    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.4511    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.1258    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.9069    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -4.5791    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.7268    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -4.6941   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -2.9028   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -4.6631   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -4.0642   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.7531   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -2.1513   -4.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -1.9762   -3.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066   -3.6186   -4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.5027   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.3375   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.2133   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -2.6209   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -1.7073    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.9565    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    1.7912   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    1.4051    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2810    0.8894    3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103   -0.6193    3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -0.7411    2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    2.9443    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    2.3844   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    2.9591   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.9269   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.3929    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.9304    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    3.4857    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    4.2636    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.2512   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    4.1760   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.3876   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.6187   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.4748   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    4.3480    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    3.7909    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154    2.6364    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    3.1042    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.8814    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455   -2.5095    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724   -1.2097    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4453   -1.1384   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -1.0669    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799    2.3835   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    1.3055   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1108    0.7659   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    0.3506    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.2491    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -2.6892    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    2.9630   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    4.1043   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.7095   -2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.1520   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    1.4311   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    1.2751   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 51112  1  0
 51113  1  0
 51114  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Spirolide C	MeSH

Chemical Formula

C₄₃H₆₃NO₇

Average Molecular Weight

705.9628

Monoisotopic Molecular Weight

705.460453375

IUPAC Name

5-[(10E)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

318996-49-5

SMILES

CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)C(C)CC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3

InChI Identifier

InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+

InChI Key

BDNZANPABAQRBQ-LGUFXXKBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Ketal
2-furanone
Oxane
Dihydrofuran
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketimine
Lactone
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Hydrocarbon derivative
Alcohol
Imine
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038344)
Membrane (HMDB: HMDB0038344)

Source

Exogenous

Exogenous (HMDB: HMDB0038344)

Food

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Crustacean

Crustaceans (FooDB: FOOD00862)

Endogenous

Endogenous (HMDB: HMDB0038344)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	4.95	ALOGPS
logP	7.48	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	6.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.81 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	200.48 m³·mol⁻¹	ChemAxon
Polarizability	78.94 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	259.212	31661259
DarkChem	[M-H]-	247.752	31661259
DeepCCS	[M-2H]-	299.246	30932474
DeepCCS	[M+Na]+	273.91	30932474
AllCCS	[M+H]+	263.3	32859911
AllCCS	[M+H-H2O]+	262.6	32859911
AllCCS	[M+NH4]+	264.0	32859911
AllCCS	[M+Na]+	264.2	32859911
AllCCS	[M-H]-	232.5	32859911
AllCCS	[M+Na-2H]-	237.7	32859911
AllCCS	[M+HCOO]-	243.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.11 minutes	32390414
Predicted by Siyang on May 30, 2022	25.1161 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	67.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4360.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	348.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	313.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1283.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1154.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2154.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	878.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2356.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	690.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	643.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	176.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	596.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spirolide C	CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)C(C)CC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3	4661.6	Standard polar	33892256
Spirolide C	CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)C(C)CC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3	4855.4	Standard non polar	33892256
Spirolide C	CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)C(C)CC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3	5001.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Spirolide C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6000009000-1da39fb7401a29799779	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spirolide C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spirolide C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spirolide C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spirolide C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spirolide C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	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 - Spirolide C 10V, Positive-QTOF	splash10-053i-0000009200-155ebd90d71d6a6616c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 20V, Positive-QTOF	splash10-00li-0000009000-25a4f467f8260b3a7ccf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 40V, Positive-QTOF	splash10-0076-6000197000-11808ee9cf238b740367	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 10V, Negative-QTOF	splash10-0udi-0000005900-d2be8359da6b9d9ab09c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 20V, Negative-QTOF	splash10-0w2i-1000009300-1ce6c7c5ce03aa3c0667	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 40V, Negative-QTOF	splash10-052o-3000049000-70e78e9857340970e88b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 10V, Negative-QTOF	splash10-0udi-0000000900-a19bae9cee6818b22528	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 20V, Negative-QTOF	splash10-0udi-0000003900-e2559ea6870b65fb854e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 40V, Negative-QTOF	splash10-0udi-1000009500-d8584544bc9ce170fa71	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 10V, Positive-QTOF	splash10-0a4i-0000024900-7b658b616d7f52f25662	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 20V, Positive-QTOF	splash10-0a4i-1000009400-9a28c3f9177f3fb17a76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spirolide C 40V, Positive-QTOF	splash10-0a6u-8000029100-b2c81e6954833c95cb9a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB017679

KNApSAcK ID

Not Available

Chemspider ID

10210001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21590536

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 Spirolide C (HMDB0038344)

MOL for HMDB0038344 (Spirolide C)

3D MOL for HMDB0038344 (Spirolide C)

3D SDF for HMDB0038344 (Spirolide C)

3D-SDF for HMDB0038344 (Spirolide C)

PDB for HMDB0038344 (Spirolide C)

3D PDB for HMDB0038344 (Spirolide C)

SMILES for HMDB0038344 (Spirolide C)

INCHI for HMDB0038344 (Spirolide C)

Structure for HMDB0038344 (Spirolide C)

3D Structure for HMDB0038344 (Spirolide C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra