NP-MRD: Showing NP-Card for gambierol (NP0313269)

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Record Information

Version

2.0

Created at

2022-09-11 10:41:58 UTC

Updated at

2022-09-11 10:41:59 UTC

NP-MRD ID

NP0313269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gambierol

Description

Gambierol belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. gambierol is found in Gambierdiscus toxicus. Based on a literature review very few articles have been published on Gambierol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212422D          

 54 61  0  0  1  0            999 V2000
   -3.2412   -3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -3.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8469   -3.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -3.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1888   -2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -3.0734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5724   -2.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -2.7163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8633   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -2.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0015   -2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218   -2.9428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4030   -2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233   -3.2214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1842   -2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045   -2.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5857   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060   -3.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3669   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8263   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655   -4.5878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2858   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0670   -4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6873   -5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4685   -5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8843   -4.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640   -4.3092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4828   -4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -4.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0813   -4.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -3.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6797   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -3.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3265   -3.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -3.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7193   -4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -3.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3959   -4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -4.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -4.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3102   -4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -4.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350   -4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -4.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 35 34  1  6  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  6  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 49 48  1  6  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  6  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
   11.6822    1.8331    2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    0.5273    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891   -0.0842    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935   -1.0306    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -0.9243   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.1033   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766    0.0719   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685   -0.9941   -2.4791 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2123   -0.8763   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -0.5321   -1.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3417   -0.7599   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.3914   -0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3936   -0.5179    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.4034    1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5787   -0.6780    2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.3769    2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -0.5407    1.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0702   -0.3990    2.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.8708    1.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3953   -0.5575    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -0.8683    1.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8053   -2.3659    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816   -0.1869    2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8656   -0.2147    1.7333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6980   -1.4598    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7047    0.9706    2.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9057    2.1084    2.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9777    1.0809    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8331    0.8311   -0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1717    0.7636   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1022    0.7108   -2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3697   -0.4570   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4375   -0.3662   -4.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0153   -0.2546   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7729    0.0061    0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6332   -0.6926   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -0.3413    0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2233   -0.6832   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -0.0554    0.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9271    0.0177   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    0.4747    0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2634    0.6257    0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    0.8881    0.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4483    2.0106    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    1.3987   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    1.0839   -0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4519    1.9369    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    1.3087   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    0.9042   -1.7796 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9684    1.0777   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224    0.3077   -4.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -0.9942   -3.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3237   -1.2216   -4.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -2.0718   -3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767    2.3162    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530    2.4657    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8719   -0.0805    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949    0.7502   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9968   -0.5524    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310   -1.8703    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336   -1.6993   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    0.9197   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9317    0.8540   -3.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987   -1.9925   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -1.1451   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966   -0.1944    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -1.8469    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.9406   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -1.2322    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.7784    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -0.1729    3.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -1.0843    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.6320    3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -1.5659    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -1.9506    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    0.4883    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -1.2224    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -2.8155    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -2.6745    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -2.7620    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9299    0.7981    3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9457    1.8919    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8000    0.4747    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3231    2.1525    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2989    1.7134   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7111    1.7154   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5904    1.6293   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1280    0.7733   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2630   -0.3857   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7315   -1.4397   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7883    0.3068   -4.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    1.1134    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -1.7640   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -0.2413   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.7844    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    0.9627    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.8221   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -0.9581   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.4179    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    2.9293    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    1.6980    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.3814    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.0358   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112212422D          

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  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0313269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@H]3O[C@@H]4CC[C@@H]5O[C@@H]6C[C@@H]7O[C@H](\C=C/C=C\CC=C)[C@@](C)(O)C=C[C@H]7O[C@@]6(C)C[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCCO)C[C@H](O)[C@]1(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O11/c1-7-8-9-10-11-14-34-39(2,46)18-17-28-30(49-34)22-36-42(5,52-28)25-41(4)35(51-36)16-15-27-31(53-41)21-29-32(48-27)24-40(3)37(50-29)23-38-43(6,54-40)33(45)20-26(47-38)13-12-19-44/h7,9-11,14,17-18,26-38,44-46H,1,8,12-13,15-16,19-25H2,2-6H3/b10-9-,14-11-/t26-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
GKLILONDTZZKRF-IDJCTBPMSA-N

> <FORMULA>
C43H64O11

> <MOLECULAR_WEIGHT>
756.974

> <EXACT_MASS>
756.444862881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
88.2843701853337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(1Z,3Z)-hepta-1,3,6-trien-1-yl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.0^{3,17}.0^{5,15}.0^{7,13}.0^{22,35}.0^{24,33}.0^{26,31}]hexatriacont-8-ene-10,27-diol

> <JCHEM_LOGP>
3.1037746579999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.033022004054637

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40290436766507

> <JCHEM_PKA_STRONGEST_BASIC>
-2.374425578056224

> <JCHEM_POLAR_SURFACE_AREA>
134.53000000000003

> <JCHEM_REFRACTIVITY>
203.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(1Z,3Z)-hepta-1,3,6-trien-1-yl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.0^{3,17}.0^{5,15}.0^{7,13}.0^{22,35}.0^{24,33}.0^{26,31}]hexatriacont-8-ene-10,27-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.050  -7.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.820  -7.967   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.402  -7.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.172  -8.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.755  -7.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.568  -6.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.849  -5.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.080  -6.482   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.448  -5.775   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.853  -6.404   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.952  -5.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.436  -5.737   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.535  -4.658   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.019  -5.070   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.945  -3.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.484  -3.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.478  -4.973   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.936  -4.478   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.094  -5.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.552  -4.998   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.710  -6.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.010  -4.503   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.168  -5.518   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.326  -6.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.627  -5.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.785  -6.038   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.085  -4.528   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.942  -7.053   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.642  -8.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.800  -9.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.258  -9.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.416 -10.099   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.875  -9.604   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      22.184  -9.059   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.026  -8.044   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.568  -8.539   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.410  -7.524   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.952  -8.019   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.794  -7.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.336  -7.499   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.178  -6.484   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.809  -7.190   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.404  -6.562   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.676  -8.077   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.305  -7.640   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.821  -7.228   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.206  -8.719   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.722  -8.307   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.238  -7.895   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.312  -9.125   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.773  -9.169   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.779  -7.992   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.625  -9.012   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.276  -7.658   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   37                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   35                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   24   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   21   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   19   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   17   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   14   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   12   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   10   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    8   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₄O₁₁

Average Mass

756.9740 Da

Monoisotopic Mass

756.44486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@H]3O[C@@H]4CC[C@@H]5O[C@@H]6C[C@@H]7O[C@H](\C=C/C=C\CC=C)[C@@](C)(O)C=C[C@H]7O[C@@]6(C)C[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCCO)C[C@H](O)[C@]1(C)O2

InChI Identifier

InChI=1S/C43H64O11/c1-7-8-9-10-11-14-34-39(2,46)18-17-28-30(49-34)22-36-42(5,52-28)25-41(4)35(51-36)16-15-27-31(53-41)21-29-32(48-27)24-40(3)37(50-29)23-38-43(6,54-40)33(45)20-26(47-38)13-12-19-44/h7,9-11,14,17-18,26-38,44-46H,1,8,12-13,15-16,19-25H2,2-6H3/b10-9-,14-11-/t26-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41+,42-,43-/m0/s1

InChI Key

GKLILONDTZZKRF-IDJCTBPMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gambierdiscus toxicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4946332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gambierol

METLIN ID

Not Available

PubChem Compound

6442244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for gambierol (NP0313269)

MOL for NP0313269 (gambierol)

3D MOL for NP0313269 (gambierol)

3D SDF for NP0313269 (gambierol)

3D-SDF for NP0313269 (gambierol)

PDB for NP0313269 (gambierol)

3D PDB for NP0313269 (gambierol)

SMILES for NP0313269 (gambierol)

INCHI for NP0313269 (gambierol)

Structure for NP0313269 (gambierol)

3D Structure for NP0313269 (gambierol)