Hmdb loader

Showing metabocard for Pacific Ciguatoxin 4A (HMDB0033124)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:52 UTC
Update Date2022-03-07 02:53:36 UTC
HMDB IDHMDB0033124
Secondary Accession Numbers
  • HMDB33124
Metabolite Identification
Common NamePacific Ciguatoxin 4A
DescriptionPacific Ciguatoxin 4A, also known as ciguatoxin 4A or p-CTX 4A, belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure. Pacific Ciguatoxin 4A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pacific ciguatoxin 4A has been detected, but not quantified in, fishes. This could make pacific ciguatoxin 4A a potential biomarker for the consumption of these foods. Pacific Ciguatoxin 4A is a potentially toxic compound.
Structure
Data?1563862356
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033124 (Pacific Ciguatoxin 4A)


  Mrv0541 05061306562D          

 76 88  0  0  0  0            999 V2000
   25.7165   -8.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4596  -13.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513  -12.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096  -11.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9270   -8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7397   -7.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4918   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252   -7.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1333   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -9.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9503   -7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5949   -8.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2750   -7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3340   -8.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3109   -9.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1532   -9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756   -9.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6520   -7.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744   -7.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -9.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -8.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296  -12.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512  -12.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5665   -9.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1524  -10.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5203   -9.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096  -12.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -8.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399  -11.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3481   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7085   -8.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5012   -9.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893   -8.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1904   -8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4372   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0383   -7.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7470   -9.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682  -11.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9191   -8.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371  -10.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1486   -9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587  -10.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201  -11.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862  -10.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3331   -8.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098  -10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3433   -9.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393  -10.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2188   -7.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173  -10.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -9.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8662   -8.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4523   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431  -10.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046  -10.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -9.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971  -11.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428  -11.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3380   -6.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -8.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5788   -7.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4210   -7.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2066   -9.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9732   -9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9804   -9.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787  -10.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6978   -9.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8049   -7.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583  -11.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -9.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2431  -11.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -9.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 30  2  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31  3  1  0  0  0  0
 32  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 31  1  0  0  0  0
 34 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 18  1  0  0  0  0
 37 35  1  0  0  0  0
 38 20  1  0  0  0  0
 39 19  1  0  0  0  0
 39 38  1  0  0  0  0
 40 21  1  0  0  0  0
 41 17  1  0  0  0  0
 42 24  1  0  0  0  0
 43 26  1  0  0  0  0
 43 40  1  0  0  0  0
 44 27  1  0  0  0  0
 44 42  1  0  0  0  0
 45 28  1  0  0  0  0
 45 36  1  0  0  0  0
 46 29  1  0  0  0  0
 47 25  1  0  0  0  0
 47 46  1  0  0  0  0
 48 27  1  0  0  0  0
 49 26  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 32  1  0  0  0  0
 54 32  1  0  0  0  0
 54 48  1  0  0  0  0
 55 31  1  0  0  0  0
 56 41  1  0  0  0  0
 56 53  1  0  0  0  0
 57 49  1  0  0  0  0
 57 53  1  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59  6  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  1  0  0  0  0
 60 22  1  0  0  0  0
 60 33  1  0  0  0  0
 61 50  1  0  0  0  0
 62 52  1  0  0  0  0
 63 53  1  0  0  0  0
 64 23  1  0  0  0  0
 64 60  1  0  0  0  0
 65 34  1  0  0  0  0
 65 56  1  0  0  0  0
 66 35  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 67 43  1  0  0  0  0
 68 37  1  0  0  0  0
 68 45  1  0  0  0  0
 69 41  1  0  0  0  0
 69 49  1  0  0  0  0
 70 44  1  0  0  0  0
 70 46  1  0  0  0  0
 71 36  1  0  0  0  0
 71 51  1  0  0  0  0
 72 40  1  0  0  0  0
 72 57  1  0  0  0  0
 73 42  1  0  0  0  0
 73 54  1  0  0  0  0
 74 48  1  0  0  0  0
 74 55  1  0  0  0  0
 75 47  1  0  0  0  0
 75 59  1  0  0  0  0
 76 58  1  0  0  0  0
 76 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033124 (Pacific Ciguatoxin 4A)

HMDB0033124
     RDKit          3D
Pacific Ciguatoxin 4A
160172  0  0  0  0  0  0  0  0999 V2000
   17.9424    0.0561   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7190    0.1585   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2130    1.4161    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118    1.5492    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777    0.4058    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6503   -0.6795    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3596   -1.9779    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   -2.6247    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331   -1.6109    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753   -2.3647   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.6421   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -1.9460    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633   -0.8466    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.8613   -0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.2430   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.7536   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.6387   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.0099   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.3773   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.3816   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.8707   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -1.1055    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.3919    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.0664    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.7848    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.7550    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.3997    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    0.6166    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393    0.1107    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.1696    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -0.1213    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    0.3134    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672    0.8200    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720    0.7853   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122   -0.6701   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252   -1.1981   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -0.7637   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.5490   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.0818   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.1116   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.7314   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.1102   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    1.5563   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    2.5320   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    3.3988   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    3.3196   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.3360   -3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.1565   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    1.6108   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    1.2349   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    1.9504    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493    1.6381    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656    0.4213    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9400    0.5637    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.1935   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282    0.1869   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6528    0.3395   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7138   -0.7459   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9016   -0.1032   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2000   -1.4355   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2029   -0.8765    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.0117    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8761   -2.8520    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8383   -1.3645    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0548   -0.5751    2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7664   -0.4511    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5028    0.3849    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9458   -0.0849    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7944   -1.3781    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7424   -1.1419    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1418    0.4128    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.2198   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8252    0.7930   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8738    1.7311   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6273    1.5732   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    2.7569   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2952   -0.8813   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5987    0.9077   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0995   -0.7331   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126    2.2705    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207    2.5443    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039    0.7119    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4027   -0.4123    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8459   -2.6475    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442   -3.5513    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255   -2.8973   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -1.0289    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -2.0889   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012   -2.9470    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386   -1.8119    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.0677    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -0.5729   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -1.2786    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.1099   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.7358   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.5173   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.7763   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.7842   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.2189    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.7332   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.3208    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.8057    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.7181    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -1.3299    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.6209    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.7294    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    0.8421    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -1.2812    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -1.1542    3.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -2.0660    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -1.2320    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    0.2851    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    1.2243    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269    1.2200   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0112   -0.7852   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.8975   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -2.3209   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -1.6869    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    1.2093   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.3770   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -1.1621   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.6699   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.1671   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.9493   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    3.1942   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    4.1576   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.9990   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.8684   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.0071   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.8554   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    1.5949   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    2.9428    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.3756    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339    0.2581    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571    0.1633   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8827    1.1974   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    1.2430   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866   -1.4478   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8765   -0.1533    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4935   -2.6144    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2652   -3.1296    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9525   -2.2715    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6407   -3.7718    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4830   -2.1392    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740    0.5090    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4183   -0.7177    3.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9778   -0.8760    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4016    1.4690    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1207    0.2090    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5512    0.6587    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3277   -0.2670    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4888   -2.1838    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6830   -1.6181    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171   -0.9706   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6869    0.3593   -2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    2.3282   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784    2.0201   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3950    3.0585   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262    3.5803   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7574    2.4046   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 35 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 66 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 59  5  1  0
 72 61  1  0
 58  9  1  0
 70 66  1  0
 55 11  1  0
 53 13  1  0
 50 15  1  0
 48 18  1  0
 43 20  1  0
 41 24  1  0
 39 27  1  0
 37 32  1  0
 75 34  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  3 80  1  0
  4 81  1  0
  5 82  1  0
  6 83  1  0
  7 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 15 92  1  0
 16 93  1  0
 17 94  1  0
 18 95  1  0
 20 96  1  0
 21 97  1  0
 21 98  1  0
 22 99  1  0
 23100  1  0
 25101  1  0
 25102  1  0
 25103  1  0
 27104  1  0
 28105  1  0
 28106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 30110  1  0
 31111  1  0
 31112  1  0
 32113  1  0
 34114  1  0
 35115  1  0
 36116  1  0
 36117  1  0
 37118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 48130  1  0
 50131  1  0
 51132  1  0
 52133  1  0
 53134  1  0
 55135  1  0
 56136  1  0
 57137  1  0
 58138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 63142  1  0
 63143  1  0
 64144  1  0
 65145  1  0
 65146  1  0
 65147  1  0
 67148  1  0
 67149  1  0
 68150  1  0
 68151  1  0
 69152  1  0
 69153  1  0
 72154  1  0
 73155  1  0
 74156  1  0
 75157  1  0
 76158  1  0
 76159  1  0
 76160  1  0
M  END
Download

3D SDF for HMDB0033124 (Pacific Ciguatoxin 4A)


  Mrv0541 05061306562D          

 76 88  0  0  0  0            999 V2000
   25.7165   -8.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4596  -13.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513  -12.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096  -11.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9270   -8.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7397   -7.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4918   -7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7252   -7.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1333   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -9.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9503   -7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5949   -8.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2750   -7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3340   -8.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3109   -9.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1532   -9.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756   -9.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6520   -7.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744   -7.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -9.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -8.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296  -12.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512  -12.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5665   -9.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961  -10.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1524  -10.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5203   -9.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096  -12.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -8.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399  -11.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -8.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3481   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7085   -8.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5012   -9.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893   -8.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1904   -8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4372   -8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0383   -7.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7470   -9.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682  -11.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9191   -8.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371  -10.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1486   -9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587  -10.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201  -11.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862  -10.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3331   -8.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098  -10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3433   -9.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393  -10.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2188   -7.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173  -10.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -9.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8662   -8.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4523   -8.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431  -10.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7046  -10.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -9.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6971  -11.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428  -11.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3380   -6.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -8.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5788   -7.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4210   -7.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2066   -9.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9732   -9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9804   -9.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787  -10.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6978   -9.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8049   -7.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583  -11.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -9.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2431  -11.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453   -9.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 30  2  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31  3  1  0  0  0  0
 32  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 31  1  0  0  0  0
 34 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 18  1  0  0  0  0
 37 35  1  0  0  0  0
 38 20  1  0  0  0  0
 39 19  1  0  0  0  0
 39 38  1  0  0  0  0
 40 21  1  0  0  0  0
 41 17  1  0  0  0  0
 42 24  1  0  0  0  0
 43 26  1  0  0  0  0
 43 40  1  0  0  0  0
 44 27  1  0  0  0  0
 44 42  1  0  0  0  0
 45 28  1  0  0  0  0
 45 36  1  0  0  0  0
 46 29  1  0  0  0  0
 47 25  1  0  0  0  0
 47 46  1  0  0  0  0
 48 27  1  0  0  0  0
 49 26  1  0  0  0  0
 50 28  1  0  0  0  0
 51 29  1  0  0  0  0
 52 32  1  0  0  0  0
 54 32  1  0  0  0  0
 54 48  1  0  0  0  0
 55 31  1  0  0  0  0
 56 41  1  0  0  0  0
 56 53  1  0  0  0  0
 57 49  1  0  0  0  0
 57 53  1  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59  6  1  0  0  0  0
 59 50  1  0  0  0  0
 59 51  1  0  0  0  0
 60 22  1  0  0  0  0
 60 33  1  0  0  0  0
 61 50  1  0  0  0  0
 62 52  1  0  0  0  0
 63 53  1  0  0  0  0
 64 23  1  0  0  0  0
 64 60  1  0  0  0  0
 65 34  1  0  0  0  0
 65 56  1  0  0  0  0
 66 35  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 67 43  1  0  0  0  0
 68 37  1  0  0  0  0
 68 45  1  0  0  0  0
 69 41  1  0  0  0  0
 69 49  1  0  0  0  0
 70 44  1  0  0  0  0
 70 46  1  0  0  0  0
 71 36  1  0  0  0  0
 71 51  1  0  0  0  0
 72 40  1  0  0  0  0
 72 57  1  0  0  0  0
 73 42  1  0  0  0  0
 73 54  1  0  0  0  0
 74 48  1  0  0  0  0
 74 55  1  0  0  0  0
 75 47  1  0  0  0  0
 75 59  1  0  0  0  0
 76 58  1  0  0  0  0
 76 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033124

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8-

> <INCHI_KEY>
QFYRPKKCVYDHFZ-KHGXCJAJSA-N

> <FORMULA>
C60H84O16

> <MOLECULAR_WEIGHT>
1061.2994

> <EXACT_MASS>
1060.57593664

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
120.91413809100273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(29Z)-16-[(1Z)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
5.518301068666668

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.601807569744448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.91933030409686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30947946711011

> <JCHEM_POLAR_SURFACE_AREA>
180.67999999999998

> <JCHEM_REFRACTIVITY>
280.2754999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(29Z)-16-[(1Z)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033124 (Pacific Ciguatoxin 4A)

HMDB0033124
     RDKit          3D
Pacific Ciguatoxin 4A
160172  0  0  0  0  0  0  0  0999 V2000
   17.9424    0.0561   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7190    0.1585   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2130    1.4161    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118    1.5492    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777    0.4058    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6503   -0.6795    1.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3596   -1.9779    1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   -2.6247    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331   -1.6109    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753   -2.3647   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -1.6421   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -1.9460    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633   -0.8466    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.8613   -0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.2430   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.7536   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.6387   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.0099   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.3773   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.3816   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.8707   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -1.1055    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.3919    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.0664    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.7848    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.7550    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -0.3997    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    0.6166    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393    0.1107    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.1696    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -0.1213    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    0.3134    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672    0.8200    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720    0.7853   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122   -0.6701   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252   -1.1981   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -0.7637   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.5490   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.0818   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.1116   -1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    0.7314   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.1102   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    1.5563   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    2.5320   -2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    3.3988   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    3.3196   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.3360   -3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.1565   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    1.6108   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    1.2349   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405    1.9504    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493    1.6381    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656    0.4213    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9400    0.5637    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.1935   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282    0.1869   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6528    0.3395   -2.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7138   -0.7459   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9016   -0.1032   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2000   -1.4355   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2029   -0.8765    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8787   -2.0117    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8761   -2.8520    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8383   -1.3645    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0548   -0.5751    2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7664   -0.4511    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5028    0.3849    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9458   -0.0849    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7944   -1.3781    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7424   -1.1419    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1418    0.4128    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2935   -0.2198   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8252    0.7930   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8738    1.7311   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6273    1.5732   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    2.7569   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2952   -0.8813   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5987    0.9077   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0995   -0.7331   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9126    2.2705    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207    2.5443    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039    0.7119    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4027   -0.4123    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8459   -2.6475    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442   -3.5513    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8255   -2.8973   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -1.0289    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -2.0889   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012   -2.9470    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386   -1.8119    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.0677    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -0.5729   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -1.2786    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.1099   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.7358   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.5173   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.7763   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -1.7842   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.2189    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.7332   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.3208    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.8057    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.7181    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -1.3299    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.6209    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    0.7294    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116    0.8421    3.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980   -1.2812    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -1.1542    3.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -2.0660    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -1.2320    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4536    0.2851    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    1.2243    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6269    1.2200   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0112   -0.7852   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.8975   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -2.3209   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -1.6869    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    1.2093   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.3770   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -1.1621   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.6699   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    2.1671   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.9493   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    3.1942   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    4.1576   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.9990   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    2.8684   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.0071   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.8554   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    1.5949   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    2.9428    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.3756    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339    0.2581    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571    0.1633   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8827    1.1974   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017    1.2430   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8866   -1.4478   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8765   -0.1533    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4935   -2.6144    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2652   -3.1296    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9525   -2.2715    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6407   -3.7718    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4830   -2.1392    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740    0.5090    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4183   -0.7177    3.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9778   -0.8760    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4016    1.4690    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1207    0.2090    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5512    0.6587    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3277   -0.2670    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4888   -2.1838    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6830   -1.6181    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171   -0.9706   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6869    0.3593   -2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9336    2.3282   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8784    2.0201   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3950    3.0585   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1262    3.5803   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7574    2.4046   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 35 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 66 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 59  5  1  0
 72 61  1  0
 58  9  1  0
 70 66  1  0
 55 11  1  0
 53 13  1  0
 50 15  1  0
 48 18  1  0
 43 20  1  0
 41 24  1  0
 39 27  1  0
 37 32  1  0
 75 34  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  3 80  1  0
  4 81  1  0
  5 82  1  0
  6 83  1  0
  7 84  1  0
  8 85  1  0
  8 86  1  0
  9 87  1  0
 11 88  1  0
 12 89  1  0
 12 90  1  0
 13 91  1  0
 15 92  1  0
 16 93  1  0
 17 94  1  0
 18 95  1  0
 20 96  1  0
 21 97  1  0
 21 98  1  0
 22 99  1  0
 23100  1  0
 25101  1  0
 25102  1  0
 25103  1  0
 27104  1  0
 28105  1  0
 28106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 30110  1  0
 31111  1  0
 31112  1  0
 32113  1  0
 34114  1  0
 35115  1  0
 36116  1  0
 36117  1  0
 37118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 43123  1  0
 44124  1  0
 44125  1  0
 45126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 48130  1  0
 50131  1  0
 51132  1  0
 52133  1  0
 53134  1  0
 55135  1  0
 56136  1  0
 57137  1  0
 58138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 63142  1  0
 63143  1  0
 64144  1  0
 65145  1  0
 65146  1  0
 65147  1  0
 67148  1  0
 67149  1  0
 68150  1  0
 68151  1  0
 69152  1  0
 69153  1  0
 72154  1  0
 73155  1  0
 74156  1  0
 75157  1  0
 76158  1  0
 76159  1  0
 76160  1  0
M  END
Download

PDB for HMDB0033124 (Pacific Ciguatoxin 4A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      48.004 -16.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.525 -24.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.603 -15.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.162 -22.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.624 -14.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.285 -21.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.530 -16.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.181 -14.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.051 -13.418   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.620 -13.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.182 -18.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.458 -16.956   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.707 -14.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.044 -16.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.513 -13.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.890 -15.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.647 -18.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.153 -17.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.688 -17.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.950 -13.715   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.486 -13.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.753 -17.788   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.850 -15.466   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.975 -22.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.816 -22.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.524 -17.195   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.793 -18.769   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.418 -19.345   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.505 -18.483   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.431 -23.274   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.519 -16.112   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.328 -21.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.030 -15.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.583 -15.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.323 -15.212   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.202 -16.851   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.100 -16.736   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.089 -14.992   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.549 -16.461   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.538 -14.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.594 -17.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.301 -21.388   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.316 -16.241   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.803 -19.932   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.411 -17.805   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.643 -19.759   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.318 -21.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.281 -19.063   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.955 -16.626   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.218 -20.311   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.041 -18.591   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.020 -20.221   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.608 -14.533   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.779 -20.519   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.924 -17.597   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.817 -15.488   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.178 -15.102   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.840 -18.691   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.715 -19.975   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.946 -16.814   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      25.568 -21.811   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.720 -21.046   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      39.831 -13.009   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.387 -15.379   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      42.147 -14.712   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      30.653 -14.435   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      33.986 -17.017   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      27.950 -17.760   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      39.163 -17.581   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      19.187 -19.257   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      23.703 -17.200   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      36.969 -14.148   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.789 -21.681   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.455 -17.763   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      22.854 -21.252   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.351 -18.299   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   59                                                            
CONECT    7    1    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   15                                                       
CONECT   10    9   16                                                       
CONECT   11   14   17                                                       
CONECT   12   22   23                                                       
CONECT   13    8   34                                                       
CONECT   14   11   34                                                       
CONECT   15    9   35                                                       
CONECT   16   10   36                                                       
CONECT   17   11   41                                                       
CONECT   18   19   37                                                       
CONECT   19   18   39                                                       
CONECT   20   21   38                                                       
CONECT   21   20   40                                                       
CONECT   22   12   60                                                       
CONECT   23   12   64                                                       
CONECT   24   30   42                                                       
CONECT   25   30   47                                                       
CONECT   26   43   49                                                       
CONECT   27   44   48                                                       
CONECT   28   45   50                                                       
CONECT   29   46   51                                                       
CONECT   30    2   24   25                                                  
CONECT   31    3   33   55                                                  
CONECT   32    4   52   54                                                  
CONECT   33    5   31   60                                                  
CONECT   34   13   14   65                                                  
CONECT   35   15   37   66                                                  
CONECT   36   16   45   71                                                  
CONECT   37   18   35   68                                                  
CONECT   38   20   39   66                                                  
CONECT   39   19   38   67                                                  
CONECT   40   21   43   72                                                  
CONECT   41   17   56   69                                                  
CONECT   42   24   44   73                                                  
CONECT   43   26   40   67                                                  
CONECT   44   27   42   70                                                  
CONECT   45   28   36   68                                                  
CONECT   46   29   47   70                                                  
CONECT   47   25   46   75                                                  
CONECT   48   27   54   74                                                  
CONECT   49   26   57   69                                                  
CONECT   50   28   59   61                                                  
CONECT   51   29   59   71                                                  
CONECT   52   32   58   62                                                  
CONECT   53   56   57   63                                                  
CONECT   54   32   48   73                                                  
CONECT   55   31   58   74                                                  
CONECT   56   41   53   65                                                  
CONECT   57   49   53   72                                                  
CONECT   58   52   55   76                                                  
CONECT   59    6   50   51   75                                             
CONECT   60   22   33   64   76                                             
CONECT   61   50                                                            
CONECT   62   52                                                            
CONECT   63   53                                                            
CONECT   64   23   60                                                       
CONECT   65   34   56                                                       
CONECT   66   35   38                                                       
CONECT   67   39   43                                                       
CONECT   68   37   45                                                       
CONECT   69   41   49                                                       
CONECT   70   44   46                                                       
CONECT   71   36   51                                                       
CONECT   72   40   57                                                       
CONECT   73   42   54                                                       
CONECT   74   48   55                                                       
CONECT   75   47   59                                                       
CONECT   76   58   60                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  176    0
END
Download

3D PDB for HMDB0033124 (Pacific Ciguatoxin 4A)

COMPND    HMDB0033124
HETATM    1  C1  UNL     1      17.942   0.056  -0.760  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.719   0.158  -0.252  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.213   1.416   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.012   1.549   0.785  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.078   0.406   0.852  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.650  -0.680   1.709  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.360  -1.978   1.708  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.347  -2.625   0.795  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.233  -1.611   0.496  1.00  0.00           C  
HETATM   10  O1  UNL     1      11.175  -2.365  -0.006  1.00  0.00           O  
HETATM   11  C10 UNL     1      10.062  -1.642  -0.311  1.00  0.00           C  
HETATM   12  C11 UNL     1       9.029  -1.946   0.780  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.963  -0.847   0.617  1.00  0.00           C  
HETATM   14  O2  UNL     1       7.598  -0.861  -0.685  1.00  0.00           O  
HETATM   15  C13 UNL     1       6.474  -0.243  -1.085  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.219  -0.754  -0.422  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.971  -0.639  -0.858  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.507   0.010  -2.085  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.217   0.377  -2.150  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.450   0.382  -1.025  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.623  -0.871  -1.019  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.187  -1.105   0.192  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.764  -2.392   0.062  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.258  -0.066   0.463  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.702   0.785   1.620  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.320  -0.755   0.994  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.583  -0.400   0.761  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.155   0.617   1.755  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.339   0.111   2.495  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.889  -1.170   3.218  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.579  -0.121   1.773  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.611   0.313   0.308  1.00  0.00           C  
HETATM   33  O6  UNL     1      -7.867   0.820   0.104  1.00  0.00           O  
HETATM   34  C28 UNL     1      -8.372   0.785  -1.152  1.00  0.00           C  
HETATM   35  C29 UNL     1      -8.512  -0.670  -1.524  1.00  0.00           C  
HETATM   36  C30 UNL     1      -7.125  -1.198  -1.671  1.00  0.00           C  
HETATM   37  C31 UNL     1      -6.154  -0.764  -0.607  1.00  0.00           C  
HETATM   38  O7  UNL     1      -4.958  -0.549  -1.233  1.00  0.00           O  
HETATM   39  C32 UNL     1      -3.956   0.082  -0.602  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.698  -0.112  -1.473  1.00  0.00           C  
HETATM   41  C34 UNL     1      -1.659   0.731  -0.710  1.00  0.00           C  
HETATM   42  O8  UNL     1      -0.733   1.110  -1.619  1.00  0.00           O  
HETATM   43  C35 UNL     1       0.466   1.556  -1.158  1.00  0.00           C  
HETATM   44  C36 UNL     1       0.998   2.532  -2.230  1.00  0.00           C  
HETATM   45  C37 UNL     1       2.019   3.399  -1.692  1.00  0.00           C  
HETATM   46  C38 UNL     1       3.277   3.320  -2.041  1.00  0.00           C  
HETATM   47  C39 UNL     1       3.739   2.336  -3.011  1.00  0.00           C  
HETATM   48  C40 UNL     1       4.482   1.156  -2.378  1.00  0.00           C  
HETATM   49  O9  UNL     1       5.068   1.611  -1.224  1.00  0.00           O  
HETATM   50  C41 UNL     1       6.430   1.235  -1.094  1.00  0.00           C  
HETATM   51  C42 UNL     1       6.941   1.950   0.057  1.00  0.00           C  
HETATM   52  C43 UNL     1       7.849   1.638   0.942  1.00  0.00           C  
HETATM   53  C44 UNL     1       8.666   0.421   1.051  1.00  0.00           C  
HETATM   54  O10 UNL     1       9.940   0.564   0.545  1.00  0.00           O  
HETATM   55  C45 UNL     1      10.247  -0.194  -0.553  1.00  0.00           C  
HETATM   56  C46 UNL     1      11.628   0.187  -1.023  1.00  0.00           C  
HETATM   57  O11 UNL     1      11.653   0.339  -2.428  1.00  0.00           O  
HETATM   58  C47 UNL     1      12.714  -0.746  -0.637  1.00  0.00           C  
HETATM   59  O12 UNL     1      13.902  -0.103  -0.414  1.00  0.00           O  
HETATM   60  O13 UNL     1      -9.200  -1.436  -0.642  1.00  0.00           O  
HETATM   61  C48 UNL     1     -10.203  -0.876   0.069  1.00  0.00           C  
HETATM   62  C49 UNL     1     -10.879  -2.012   0.860  1.00  0.00           C  
HETATM   63  C50 UNL     1      -9.876  -2.852   1.591  1.00  0.00           C  
HETATM   64  C51 UNL     1     -11.838  -1.365   1.801  1.00  0.00           C  
HETATM   65  C52 UNL     1     -11.055  -0.575   2.814  1.00  0.00           C  
HETATM   66  C53 UNL     1     -12.766  -0.451   1.054  1.00  0.00           C  
HETATM   67  C54 UNL     1     -13.503   0.385   2.087  1.00  0.00           C  
HETATM   68  C55 UNL     1     -14.946  -0.085   2.003  1.00  0.00           C  
HETATM   69  C56 UNL     1     -14.794  -1.378   1.231  1.00  0.00           C  
HETATM   70  O14 UNL     1     -13.742  -1.142   0.340  1.00  0.00           O  
HETATM   71  O15 UNL     1     -12.142   0.413   0.191  1.00  0.00           O  
HETATM   72  C57 UNL     1     -11.293  -0.220  -0.720  1.00  0.00           C  
HETATM   73  C58 UNL     1     -10.825   0.793  -1.704  1.00  0.00           C  
HETATM   74  O16 UNL     1     -11.874   1.731  -1.866  1.00  0.00           O  
HETATM   75  C59 UNL     1      -9.627   1.573  -1.250  1.00  0.00           C  
HETATM   76  C60 UNL     1      -9.469   2.757  -2.211  1.00  0.00           C  
HETATM   77  H1  UNL     1      18.295  -0.881  -1.145  1.00  0.00           H  
HETATM   78  H2  UNL     1      18.599   0.908  -0.796  1.00  0.00           H  
HETATM   79  H3  UNL     1      16.099  -0.733  -0.242  1.00  0.00           H  
HETATM   80  H4  UNL     1      16.913   2.270   0.226  1.00  0.00           H  
HETATM   81  H5  UNL     1      14.721   2.544   1.160  1.00  0.00           H  
HETATM   82  H6  UNL     1      13.104   0.712   1.316  1.00  0.00           H  
HETATM   83  H7  UNL     1      15.403  -0.412   2.437  1.00  0.00           H  
HETATM   84  H8  UNL     1      14.846  -2.648   2.377  1.00  0.00           H  
HETATM   85  H9  UNL     1      12.944  -3.551   1.230  1.00  0.00           H  
HETATM   86  H10 UNL     1      13.825  -2.897  -0.170  1.00  0.00           H  
HETATM   87  H11 UNL     1      11.983  -1.029   1.388  1.00  0.00           H  
HETATM   88  H12 UNL     1       9.618  -2.089  -1.245  1.00  0.00           H  
HETATM   89  H13 UNL     1       8.601  -2.947   0.662  1.00  0.00           H  
HETATM   90  H14 UNL     1       9.539  -1.812   1.749  1.00  0.00           H  
HETATM   91  H15 UNL     1       7.200  -1.068   1.362  1.00  0.00           H  
HETATM   92  H16 UNL     1       6.323  -0.573  -2.167  1.00  0.00           H  
HETATM   93  H17 UNL     1       5.359  -1.279   0.528  1.00  0.00           H  
HETATM   94  H18 UNL     1       3.277  -1.110  -0.169  1.00  0.00           H  
HETATM   95  H19 UNL     1       3.685  -0.736  -2.919  1.00  0.00           H  
HETATM   96  H20 UNL     1       2.093   0.517  -0.140  1.00  0.00           H  
HETATM   97  H21 UNL     1      -0.081  -0.776  -1.898  1.00  0.00           H  
HETATM   98  H22 UNL     1       1.210  -1.784  -1.230  1.00  0.00           H  
HETATM   99  H23 UNL     1       0.521  -1.219   1.064  1.00  0.00           H  
HETATM  100  H24 UNL     1      -0.699  -2.733  -0.844  1.00  0.00           H  
HETATM  101  H25 UNL     1      -0.984   0.321   2.612  1.00  0.00           H  
HETATM  102  H26 UNL     1      -1.079   1.806   1.605  1.00  0.00           H  
HETATM  103  H27 UNL     1       0.427   0.718   1.650  1.00  0.00           H  
HETATM  104  H28 UNL     1      -4.211  -1.330   0.933  1.00  0.00           H  
HETATM  105  H29 UNL     1      -4.248   1.621   1.319  1.00  0.00           H  
HETATM  106  H30 UNL     1      -3.335   0.729   2.529  1.00  0.00           H  
HETATM  107  H31 UNL     1      -5.512   0.842   3.341  1.00  0.00           H  
HETATM  108  H32 UNL     1      -5.398  -1.281   4.194  1.00  0.00           H  
HETATM  109  H33 UNL     1      -3.800  -1.154   3.417  1.00  0.00           H  
HETATM  110  H34 UNL     1      -5.140  -2.066   2.616  1.00  0.00           H  
HETATM  111  H35 UNL     1      -6.792  -1.232   1.732  1.00  0.00           H  
HETATM  112  H36 UNL     1      -7.454   0.285   2.349  1.00  0.00           H  
HETATM  113  H37 UNL     1      -5.940   1.224   0.274  1.00  0.00           H  
HETATM  114  H38 UNL     1      -7.627   1.220  -1.880  1.00  0.00           H  
HETATM  115  H39 UNL     1      -9.011  -0.785  -2.531  1.00  0.00           H  
HETATM  116  H40 UNL     1      -6.771  -0.898  -2.703  1.00  0.00           H  
HETATM  117  H41 UNL     1      -7.215  -2.321  -1.750  1.00  0.00           H  
HETATM  118  H42 UNL     1      -6.004  -1.687   0.034  1.00  0.00           H  
HETATM  119  H43 UNL     1      -4.049   1.209  -0.589  1.00  0.00           H  
HETATM  120  H44 UNL     1      -2.840   0.377  -2.442  1.00  0.00           H  
HETATM  121  H45 UNL     1      -2.414  -1.162  -1.504  1.00  0.00           H  
HETATM  122  H46 UNL     1      -2.158   1.670  -0.325  1.00  0.00           H  
HETATM  123  H47 UNL     1       0.422   2.167  -0.245  1.00  0.00           H  
HETATM  124  H48 UNL     1       1.183   1.949  -3.114  1.00  0.00           H  
HETATM  125  H49 UNL     1       0.112   3.194  -2.490  1.00  0.00           H  
HETATM  126  H50 UNL     1       1.699   4.158  -0.953  1.00  0.00           H  
HETATM  127  H51 UNL     1       4.047   3.999  -1.608  1.00  0.00           H  
HETATM  128  H52 UNL     1       4.547   2.868  -3.616  1.00  0.00           H  
HETATM  129  H53 UNL     1       3.038   2.007  -3.780  1.00  0.00           H  
HETATM  130  H54 UNL     1       5.259   0.855  -3.088  1.00  0.00           H  
HETATM  131  H55 UNL     1       6.899   1.595  -2.063  1.00  0.00           H  
HETATM  132  H56 UNL     1       6.486   2.943   0.223  1.00  0.00           H  
HETATM  133  H57 UNL     1       8.066   2.376   1.743  1.00  0.00           H  
HETATM  134  H58 UNL     1       8.834   0.258   2.165  1.00  0.00           H  
HETATM  135  H59 UNL     1       9.557   0.163  -1.377  1.00  0.00           H  
HETATM  136  H60 UNL     1      11.883   1.197  -0.629  1.00  0.00           H  
HETATM  137  H61 UNL     1      11.302   1.243  -2.661  1.00  0.00           H  
HETATM  138  H62 UNL     1      12.887  -1.448  -1.502  1.00  0.00           H  
HETATM  139  H63 UNL     1      -9.877  -0.153   0.855  1.00  0.00           H  
HETATM  140  H64 UNL     1     -11.493  -2.614   0.131  1.00  0.00           H  
HETATM  141  H65 UNL     1     -10.265  -3.130   2.606  1.00  0.00           H  
HETATM  142  H66 UNL     1      -8.953  -2.271   1.743  1.00  0.00           H  
HETATM  143  H67 UNL     1      -9.641  -3.772   1.012  1.00  0.00           H  
HETATM  144  H68 UNL     1     -12.483  -2.139   2.298  1.00  0.00           H  
HETATM  145  H69 UNL     1     -11.074   0.509   2.576  1.00  0.00           H  
HETATM  146  H70 UNL     1     -11.418  -0.718   3.844  1.00  0.00           H  
HETATM  147  H71 UNL     1      -9.978  -0.876   2.823  1.00  0.00           H  
HETATM  148  H72 UNL     1     -13.402   1.469   1.903  1.00  0.00           H  
HETATM  149  H73 UNL     1     -13.121   0.209   3.118  1.00  0.00           H  
HETATM  150  H74 UNL     1     -15.551   0.659   1.483  1.00  0.00           H  
HETATM  151  H75 UNL     1     -15.328  -0.267   3.033  1.00  0.00           H  
HETATM  152  H76 UNL     1     -14.489  -2.184   1.919  1.00  0.00           H  
HETATM  153  H77 UNL     1     -15.683  -1.618   0.621  1.00  0.00           H  
HETATM  154  H78 UNL     1     -11.917  -0.971  -1.250  1.00  0.00           H  
HETATM  155  H79 UNL     1     -10.687   0.359  -2.727  1.00  0.00           H  
HETATM  156  H80 UNL     1     -11.934   2.328  -1.083  1.00  0.00           H  
HETATM  157  H81 UNL     1      -9.878   2.020  -0.267  1.00  0.00           H  
HETATM  158  H82 UNL     1      -8.395   3.058  -2.270  1.00  0.00           H  
HETATM  159  H83 UNL     1     -10.126   3.580  -1.911  1.00  0.00           H  
HETATM  160  H84 UNL     1      -9.757   2.405  -3.225  1.00  0.00           H  
CONECT    1    2    2   77   78
CONECT    2    3   79
CONECT    3    4    4   80
CONECT    4    5   81
CONECT    5    6   59   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9   85   86
CONECT    9   10   58   87
CONECT   10   11
CONECT   11   12   55   88
CONECT   12   13   89   90
CONECT   13   14   53   91
CONECT   14   15
CONECT   15   16   50   92
CONECT   16   17   17   93
CONECT   17   18   94
CONECT   18   19   48   95
CONECT   19   20
CONECT   20   21   43   96
CONECT   21   22   97   98
CONECT   22   23   24   99
CONECT   23  100
CONECT   24   25   26   41
CONECT   25  101  102  103
CONECT   26   27
CONECT   27   28   39  104
CONECT   28   29  105  106
CONECT   29   30   31  107
CONECT   30  108  109  110
CONECT   31   32  111  112
CONECT   32   33   37  113
CONECT   33   34
CONECT   34   35   75  114
CONECT   35   36   60  115
CONECT   36   37  116  117
CONECT   37   38  118
CONECT   38   39
CONECT   39   40  119
CONECT   40   41  120  121
CONECT   41   42  122
CONECT   42   43
CONECT   43   44  123
CONECT   44   45  124  125
CONECT   45   46   46  126
CONECT   46   47  127
CONECT   47   48  128  129
CONECT   48   49  130
CONECT   49   50
CONECT   50   51  131
CONECT   51   52   52  132
CONECT   52   53  133
CONECT   53   54  134
CONECT   54   55
CONECT   55   56  135
CONECT   56   57   58  136
CONECT   57  137
CONECT   58   59  138
CONECT   60   61
CONECT   61   62   72  139
CONECT   62   63   64  140
CONECT   63  141  142  143
CONECT   64   65   66  144
CONECT   65  145  146  147
CONECT   66   67   70   71
CONECT   67   68  148  149
CONECT   68   69  150  151
CONECT   69   70  152  153
CONECT   71   72
CONECT   72   73  154
CONECT   73   74   75  155
CONECT   74  156
CONECT   75   76  157
CONECT   76  158  159  160
END
Download

SMILES for HMDB0033124 (Pacific Ciguatoxin 4A)

CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C
Download

INCHI for HMDB0033124 (Pacific Ciguatoxin 4A)

InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(52S)-1,2,54-Trideoxy-1,2-didehydrociguatoxinHMDB
1,2-Didehydro-1,2,54-trideoxy-(52S)-ciguatoxinHMDB
Ciguatoxin 4aHMDB
p-CTX 4aHMDB
ScaritoxinHMDB
Chemical FormulaC60H84O16
Average Molecular Weight1061.2994
Monoisotopic Molecular Weight1060.57593664
IUPAC Name(29Z)-16-[(1Z)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol
Traditional Name(29Z)-16-[(1Z)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol
CAS Registry Number66231-73-0
SMILES
CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C
InChI Identifier
InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8-
InChI KeyQFYRPKKCVYDHFZ-KHGXCJAJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ciguatera toxins. These are lipid-soluble polyether compounds consisting of 13 to 14 rings fused by ether linkages into a most rigid ladder-like structure.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCiguatera toxins
Sub ClassNot Available
Direct ParentCiguatera toxins
Alternative Parents
Substituents
  • Ciguatera toxin fragment
  • Ketal
  • Oxepane
  • Monosaccharide
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Acetal
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleEnvironmental roleIndirect biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP3.59ALOGPS
logP5.52ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.92ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area180.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity280.28 m³·mol⁻¹ChemAxon
Polarizability120.91 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+307.932859911
AllCCS[M+H-H2O]+307.432859911
AllCCS[M+NH4]+308.332859911
AllCCS[M+Na]+308.432859911
AllCCS[M-H]-308.332859911
AllCCS[M+Na-2H]-314.132859911
AllCCS[M+HCOO]-320.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 10V, Positive-QTOFsplash10-03dl-9000000001-09255af6ec12065847a22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 20V, Positive-QTOFsplash10-0f9x-8605182392-3a4d7a2be95e1fa48f872016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 40V, Positive-QTOFsplash10-002f-9042403121-912661f5a9a609b3a0872016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 10V, Negative-QTOFsplash10-0aou-9200110032-90fae6ac5df84f9ad6302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 20V, Negative-QTOFsplash10-06du-4091115033-a820cb24006684a125ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 40V, Negative-QTOFsplash10-0670-3889548231-86db2c213e665c732e332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 10V, Positive-QTOFsplash10-03di-9000000000-c61f5c8bf9447cac304b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 20V, Positive-QTOFsplash10-03di-9200000001-d571244ae96f65aef8dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 40V, Positive-QTOFsplash10-0002-9600100004-2f4d3c9fae125729d8472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 10V, Negative-QTOFsplash10-0a4i-9000000000-6405ac53e95585599f762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 20V, Negative-QTOFsplash10-0a4i-9000010000-1030aa6916556fdf97012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pacific Ciguatoxin 4A 40V, Negative-QTOFsplash10-0avj-9400115063-c62c59f701a84be6e6022021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011124
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751377
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .