Np mrd loader

Showing NP-Card for Thalassospiramide E (NP0011375)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-05 21:05:27 UTC
Updated at2021-07-15 17:08:45 UTC
NP-MRD IDNP0011375
Secondary Accession NumbersNone
Natural Product Identification
Common NameThalassospiramide E
Provided ByNPAtlasNPAtlas Logo
Description Thalassospiramide E is found in Thalassospira sp. CNJ-328.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011375 (Thalassospiramide E)


  Mrv1652307012121543D          

132133  0  0  0  0            999 V2000
   14.5620    3.4578   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1462    2.1157   -2.5801 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7073    1.4856   -1.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2857    1.0962   -1.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3015    2.2027   -1.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8682    1.6386   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6244    0.5446   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -0.6764   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -1.0075   -0.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9251   -1.5671    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -2.0815   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -1.5469    1.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -2.1495    1.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9879   -1.0633    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1238    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.4770    1.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.5282    1.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4136   -0.3606   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2292   -1.5198   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -0.8273    2.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0504   -0.6246    3.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.2656    2.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2888   -0.5643    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.1951   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.1305    0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.4669   -0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1984    0.2158   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.5921    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.4444   -1.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    1.0663   -1.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3497    0.8477   -3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -0.0995   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945   -1.0381   -2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -2.2956   -2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7301   -0.5857   -1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7804    0.3230   -2.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9176   -0.5498   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3454   -1.6328   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    0.2457   -3.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.2751   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5809    1.3484   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151    2.1733   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0178    3.6325   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    1.9580    0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0541    0.7536    1.7799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4287    0.7050    2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4848    0.0578    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7167    0.0954    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    0.7594    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2234    0.7792    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8689    1.4122    4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6360    1.3843    3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095    2.4545    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    2.4764    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    2.8220   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    2.5212   -1.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2880   -1.9830   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0953   -2.3737   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -2.1669    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -2.8005    2.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2567   -1.8163    4.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -3.5021    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204    4.1480   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662    3.9930   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8978    3.4828   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9001    1.3640   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    2.1949   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    2.1094   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3703    0.5624   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    0.7081   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.2242   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847    3.0274   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366    2.6082   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    1.4937   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284    2.5159   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    0.7435   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1685   -1.4689   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770   -1.9139   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382   -0.3026    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638   -1.1152    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.8873    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -2.4686    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.4764    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.4450   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.1085   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -1.2564   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -1.9976    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.2199    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -0.4963    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.8905    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3923    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.4414   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.1343   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5718   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611    1.5470   -3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -0.2221   -4.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.9926   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    0.9341   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912   -1.0750   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491   -1.7570   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609   -1.5228   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3335   -2.6511   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6957    1.2751   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    0.2176   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172   -0.2088   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9528    4.1962    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    4.0746   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    3.7617   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3794    2.7648    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618    0.8689    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551   -0.2148    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3525   -0.4800    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5825   -0.4145    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8417    1.5504    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0291    1.9507    5.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358    1.9152    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    3.0560   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.9532   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5168    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.1311   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -3.4845   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8781   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -3.1613    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.3396    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -2.1277    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -3.5736    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.9615    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -0.7567    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -1.9436    4.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -4.0435    4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -4.2035    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -2.7251    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 26 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 13 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 56 30  1  0  0  0  0
 52 46  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4 70  1  0  0  0  0
  4 71  1  0  0  0  0
  5 72  1  0  0  0  0
  5 73  1  0  0  0  0
  6 74  1  0  0  0  0
  6 75  1  0  0  0  0
  7 76  1  0  0  0  0
  8 77  1  0  0  0  0
  9 78  1  0  0  0  0
  9 79  1  0  0  0  0
 12 80  1  0  0  0  0
 13 81  1  6  0  0  0
 16 82  1  0  0  0  0
 17 83  1  1  0  0  0
 18 84  1  0  0  0  0
 18 85  1  0  0  0  0
 19 86  1  0  0  0  0
 20 87  1  1  0  0  0
 21 88  1  0  0  0  0
 22 89  1  0  0  0  0
 22 90  1  0  0  0  0
 25 91  1  0  0  0  0
 26 92  1  6  0  0  0
 29 93  1  0  0  0  0
 30 94  1  1  0  0  0
 31 95  1  0  0  0  0
 32 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  6  0  0  0
 37 99  1  6  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 44109  1  1  0  0  0
 45110  1  0  0  0  0
 45111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 50114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  0  0  0  0
 56117  1  0  0  0  0
 56118  1  0  0  0  0
 57119  1  1  0  0  0
 58120  1  0  0  0  0
 58121  1  0  0  0  0
 58122  1  0  0  0  0
 59123  1  0  0  0  0
 59124  1  0  0  0  0
 59125  1  0  0  0  0
 60126  1  6  0  0  0
 61127  1  0  0  0  0
 61128  1  0  0  0  0
 61129  1  0  0  0  0
 62130  1  0  0  0  0
 62131  1  0  0  0  0
 62132  1  0  0  0  0
M  END
Download

3D MOL for NP0011375 (Thalassospiramide E)

     RDKit          3D

132133  0  0  0  0  0  0  0  0999 V2000
   14.5620    3.4578   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1462    2.1157   -2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7073    1.4856   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2857    1.0962   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015    2.2027   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682    1.6386   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6244    0.5446   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -0.6764   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -1.0075   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251   -1.5671    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -2.0815   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -1.5469    1.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -2.1495    1.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9879   -1.0633    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1238    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.4770    1.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.5282    1.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4136   -0.3606   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.5198   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -0.8273    2.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0504   -0.6246    3.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.2656    2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.5643    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.1951   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.1305    0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.4669   -0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1984    0.2158   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.5921    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.4444   -1.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    1.0663   -1.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3497    0.8477   -3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -0.0995   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945   -1.0381   -2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -2.2956   -2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7301   -0.5857   -1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7804    0.3230   -2.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9176   -0.5498   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3454   -1.6328   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    0.2457   -3.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.2751   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5809    1.3484   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151    2.1733   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0178    3.6325   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    1.9580    0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0541    0.7536    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4287    0.7050    2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4848    0.0578    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7167    0.0954    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    0.7594    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2234    0.7792    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8689    1.4122    4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6360    1.3843    3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095    2.4545    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    2.4764    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    2.8220   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    2.5212   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -1.9830   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0953   -2.3737   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -2.1669    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -2.8005    2.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2567   -1.8163    4.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -3.5021    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204    4.1480   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662    3.9930   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8978    3.4828   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9001    1.3640   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    2.1949   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    2.1094   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3703    0.5624   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    0.7081   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.2242   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847    3.0274   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366    2.6082   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    1.4937   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284    2.5159   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    0.7435   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1685   -1.4689   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770   -1.9139   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382   -0.3026    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638   -1.1152    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.8873    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -2.4686    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.4764    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.4450   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.1085   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -1.2564   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -1.9976    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.2199    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -0.4963    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.8905    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3923    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.4414   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.1343   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5718   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611    1.5470   -3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -0.2221   -4.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.9926   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    0.9341   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912   -1.0750   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491   -1.7570   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609   -1.5228   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3335   -2.6511   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6957    1.2751   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    0.2176   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172   -0.2088   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9528    4.1962    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    4.0746   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    3.7617   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3794    2.7648    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618    0.8689    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551   -0.2148    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3525   -0.4800    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5825   -0.4145    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8417    1.5504    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0291    1.9507    5.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358    1.9152    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    3.0560   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.9532   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5168    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.1311   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -3.4845   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8781   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -3.1613    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.3396    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -2.1277    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -3.5736    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.9615    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -0.7567    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -1.9436    4.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -4.0435    4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -4.2035    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -2.7251    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 26 57  1  0
 57 58  1  0
 57 59  1  0
 13 60  1  0
 60 61  1  0
 60 62  1  0
 56 30  1  0
 52 46  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 12 80  1  0
 13 81  1  6
 16 82  1  0
 17 83  1  1
 18 84  1  0
 18 85  1  0
 19 86  1  0
 20 87  1  1
 21 88  1  0
 22 89  1  0
 22 90  1  0
 25 91  1  0
 26 92  1  6
 29 93  1  0
 30 94  1  1
 31 95  1  0
 32 96  1  0
 35 97  1  0
 36 98  1  6
 37 99  1  6
 38100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 39105  1  0
 43106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  0
 45111  1  0
 47112  1  0
 48113  1  0
 50114  1  0
 51115  1  0
 52116  1  0
 56117  1  0
 56118  1  0
 57119  1  1
 58120  1  0
 58121  1  0
 58122  1  0
 59123  1  0
 59124  1  0
 59125  1  0
 60126  1  6
 61127  1  0
 61128  1  0
 61129  1  0
 62130  1  0
 62131  1  0
 62132  1  0
M  END
Download

3D SDF for NP0011375 (Thalassospiramide E)


  Mrv1652307012121543D          

132133  0  0  0  0            999 V2000
   14.5620    3.4578   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1462    2.1157   -2.5801 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7073    1.4856   -1.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2857    1.0962   -1.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3015    2.2027   -1.3214 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8682    1.6386   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6244    0.5446   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -0.6764   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -1.0075   -0.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9251   -1.5671    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -2.0815   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -1.5469    1.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -2.1495    1.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9879   -1.0633    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1238    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.4770    1.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.5282    1.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4136   -0.3606   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2292   -1.5198   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -0.8273    2.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0504   -0.6246    3.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.2656    2.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2888   -0.5643    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.1951   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.1305    0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.4669   -0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1984    0.2158   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.5921    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.4444   -1.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    1.0663   -1.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3497    0.8477   -3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -0.0995   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945   -1.0381   -2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -2.2956   -2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7301   -0.5857   -1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7804    0.3230   -2.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9176   -0.5498   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3454   -1.6328   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    0.2457   -3.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.2751   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5809    1.3484   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151    2.1733   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0178    3.6325   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    1.9580    0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0541    0.7536    1.7799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4287    0.7050    2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4848    0.0578    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7167    0.0954    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    0.7594    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2234    0.7792    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8689    1.4122    4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6360    1.3843    3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095    2.4545    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    2.4764    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    2.8220   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    2.5212   -1.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2880   -1.9830   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0953   -2.3737   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -2.1669    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -2.8005    2.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2567   -1.8163    4.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -3.5021    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204    4.1480   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662    3.9930   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8978    3.4828   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9001    1.3640   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    2.1949   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    2.1094   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3703    0.5624   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    0.7081   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.2242   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847    3.0274   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366    2.6082   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    1.4937   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284    2.5159   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    0.7435   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1685   -1.4689   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770   -1.9139   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382   -0.3026    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638   -1.1152    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.8873    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -2.4686    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.4764    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.4450   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.1085   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -1.2564   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -1.9976    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.2199    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -0.4963    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.8905    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3923    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.4414   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.1343   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5718   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611    1.5470   -3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -0.2221   -4.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.9926   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    0.9341   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912   -1.0750   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491   -1.7570   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609   -1.5228   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3335   -2.6511   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6957    1.2751   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    0.2176   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172   -0.2088   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9528    4.1962    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    4.0746   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    3.7617   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3794    2.7648    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618    0.8689    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551   -0.2148    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3525   -0.4800    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5825   -0.4145    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8417    1.5504    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0291    1.9507    5.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358    1.9152    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    3.0560   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.9532   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5168    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.1311   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -3.4845   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8781   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -3.1613    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.3396    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -2.1277    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -3.5736    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.9615    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -0.7567    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -1.9436    4.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -4.0435    4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -4.2035    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -2.7251    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 44 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 26 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 13 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 56 30  1  0  0  0  0
 52 46  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  2 66  1  0  0  0  0
  2 67  1  0  0  0  0
  3 68  1  0  0  0  0
  3 69  1  0  0  0  0
  4 70  1  0  0  0  0
  4 71  1  0  0  0  0
  5 72  1  0  0  0  0
  5 73  1  0  0  0  0
  6 74  1  0  0  0  0
  6 75  1  0  0  0  0
  7 76  1  0  0  0  0
  8 77  1  0  0  0  0
  9 78  1  0  0  0  0
  9 79  1  0  0  0  0
 12 80  1  0  0  0  0
 13 81  1  6  0  0  0
 16 82  1  0  0  0  0
 17 83  1  1  0  0  0
 18 84  1  0  0  0  0
 18 85  1  0  0  0  0
 19 86  1  0  0  0  0
 20 87  1  1  0  0  0
 21 88  1  0  0  0  0
 22 89  1  0  0  0  0
 22 90  1  0  0  0  0
 25 91  1  0  0  0  0
 26 92  1  6  0  0  0
 29 93  1  0  0  0  0
 30 94  1  1  0  0  0
 31 95  1  0  0  0  0
 32 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  6  0  0  0
 37 99  1  6  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 44109  1  1  0  0  0
 45110  1  0  0  0  0
 45111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 50114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  0  0  0  0
 56117  1  0  0  0  0
 56118  1  0  0  0  0
 57119  1  1  0  0  0
 58120  1  0  0  0  0
 58121  1  0  0  0  0
 58122  1  0  0  0  0
 59123  1  0  0  0  0
 59124  1  0  0  0  0
 59125  1  0  0  0  0
 60126  1  6  0  0  0
 61127  1  0  0  0  0
 61128  1  0  0  0  0
 61129  1  0  0  0  0
 62130  1  0  0  0  0
 62131  1  0  0  0  0
 62132  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N6O11/c1-9-10-11-12-13-14-15-16-36(55)48-40(28(4)5)43(59)47-33(25-52)35(54)24-38(57)50-39(27(2)3)42(58)46-31-19-22-37(56)49-41(29(6)7)44(60)51(8)34(45(61)62-26-31)23-30-17-20-32(53)21-18-30/h14-15,17-22,27-29,31,33-35,39-41,52-54H,9-13,16,23-26H2,1-8H3,(H,46,58)(H,47,59)(H,48,55)(H,49,56)(H,50,57)/b15-14-,22-19-/t31-,33+,34+,35+,39+,40+,41+/m1/s1

> <INCHI_KEY>
SVBUEONWPGTYBI-QVOSJZLESA-N

> <FORMULA>
C45H70N6O11

> <MOLECULAR_WEIGHT>
871.086

> <EXACT_MASS>
870.510257098

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.9357668398757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-N-[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
2.7994133639999985

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.797248957027096

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500974623066805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78995761855972

> <JCHEM_POLAR_SURFACE_AREA>
252.79999999999998

> <JCHEM_REFRACTIVITY>
233.36260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N-[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011375 (Thalassospiramide E)

     RDKit          3D

132133  0  0  0  0  0  0  0  0999 V2000
   14.5620    3.4578   -2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1462    2.1157   -2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7073    1.4856   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2857    1.0962   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015    2.2027   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682    1.6386   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6244    0.5446   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -0.6764   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725   -1.0075   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251   -1.5671    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -2.0815   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -1.5469    1.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -2.1495    1.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9879   -1.0633    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629    0.1238    1.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -1.4770    1.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.5282    1.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4136   -0.3606   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.5198   -1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -0.8273    2.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0504   -0.6246    3.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.2656    2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.5643    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -1.1951   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.1305    0.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.4669   -0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1984    0.2158   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.5921    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.4444   -1.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    1.0663   -1.8312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3497    0.8477   -3.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -0.0995   -3.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945   -1.0381   -2.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -2.2956   -2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7301   -0.5857   -1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7804    0.3230   -2.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9176   -0.5498   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3454   -1.6328   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    0.2457   -3.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.2751   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5809    1.3484   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151    2.1733   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0178    3.6325   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9054    1.9580    0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0541    0.7536    1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4287    0.7050    2.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4848    0.0578    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7167    0.0954    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9581    0.7594    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2234    0.7792    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8689    1.4122    4.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6360    1.3843    3.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095    2.4545    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    2.4764    1.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372    2.8220   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    2.5212   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -1.9830   -0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0953   -2.3737   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -2.1669    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -2.8005    2.9924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2567   -1.8163    4.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -3.5021    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204    4.1480   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662    3.9930   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8978    3.4828   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9001    1.3640   -3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    2.1949   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0184    2.1094   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3703    0.5624   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    0.7081   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.2242   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847    3.0274   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366    2.6082   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395    1.4937   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284    2.5159   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    0.7435   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1685   -1.4689   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770   -1.9139   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382   -0.3026    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638   -1.1152    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.8873    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -2.4686    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    0.4764    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.4450   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.1085   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -1.2564   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -1.9976    1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.2199    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -0.4963    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.8905    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.3923    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.4414   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.1343   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7930    0.5718   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611    1.5470   -3.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -0.2221   -4.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.9926   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5318    0.9341   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3912   -1.0750   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5491   -1.7570   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3609   -1.5228   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3335   -2.6511   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6957    1.2751   -3.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9730    0.2176   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3172   -0.2088   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9528    4.1962    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    4.0746   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0504    3.7617   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3794    2.7648    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618    0.8689    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551   -0.2148    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3525   -0.4800    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5825   -0.4145    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8417    1.5504    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0291    1.9507    5.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358    1.9152    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    3.0560   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.9532   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.5168    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -2.1311   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -3.4845   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8781   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -3.1613    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.3396    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -2.1277    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -3.5736    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -1.9615    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -0.7567    3.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -1.9436    4.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -4.0435    4.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -4.2035    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -2.7251    3.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 26 57  1  0
 57 58  1  0
 57 59  1  0
 13 60  1  0
 60 61  1  0
 60 62  1  0
 56 30  1  0
 52 46  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
 12 80  1  0
 13 81  1  6
 16 82  1  0
 17 83  1  1
 18 84  1  0
 18 85  1  0
 19 86  1  0
 20 87  1  1
 21 88  1  0
 22 89  1  0
 22 90  1  0
 25 91  1  0
 26 92  1  6
 29 93  1  0
 30 94  1  1
 31 95  1  0
 32 96  1  0
 35 97  1  0
 36 98  1  6
 37 99  1  6
 38100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 39105  1  0
 43106  1  0
 43107  1  0
 43108  1  0
 44109  1  1
 45110  1  0
 45111  1  0
 47112  1  0
 48113  1  0
 50114  1  0
 51115  1  0
 52116  1  0
 56117  1  0
 56118  1  0
 57119  1  1
 58120  1  0
 58121  1  0
 58122  1  0
 59123  1  0
 59124  1  0
 59125  1  0
 60126  1  6
 61127  1  0
 61128  1  0
 61129  1  0
 62130  1  0
 62131  1  0
 62132  1  0
M  END
Download

PDB for NP0011375 (Thalassospiramide E)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      14.562   3.458  -2.898  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.146   2.116  -2.580  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.707   1.486  -1.312  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.286   1.096  -1.179  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.302   2.203  -1.321  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.868   1.639  -1.101  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.624   0.545  -2.057  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.351  -0.676  -1.650  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.273  -1.008  -0.220  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925  -1.567   0.133  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.260  -2.082  -0.800  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.366  -1.547   1.430  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.040  -2.150   1.656  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.988  -1.063   1.525  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.363   0.124   1.655  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.694  -1.477   1.260  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.578  -0.528   1.094  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.414  -0.361  -0.367  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.229  -1.520  -1.073  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.529  -0.827   2.026  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.050  -0.625   3.351  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.175  -0.266   2.012  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.289  -0.564   0.896  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.628  -1.195  -0.113  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.100  -0.131   0.904  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.921  -0.467  -0.259  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.198   0.216  -0.315  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.761   0.592   0.734  0.00  0.00           O+0
HETATM   29  N   UNK     0      -3.801   0.444  -1.556  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.082   1.066  -1.831  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.350   0.848  -3.245  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.118  -0.100  -3.722  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.795  -1.038  -2.839  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.540  -2.296  -2.983  0.00  0.00           O+0
HETATM   35  N   UNK     0      -7.730  -0.586  -1.827  0.00  0.00           N+0
HETATM   36  C   UNK     0      -8.780   0.323  -2.078  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.918  -0.550  -2.659  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.345  -1.633  -1.726  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.027   0.246  -3.240  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.270   1.275  -1.143  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.581   1.348  -1.153  0.00  0.00           O+0
HETATM   42  N   UNK     0      -8.715   2.173  -0.201  0.00  0.00           N+0
HETATM   43  C   UNK     0      -9.018   3.632  -0.416  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.905   1.958   0.954  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.054   0.754   1.780  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.429   0.705   2.358  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.485   0.058   1.782  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.717   0.095   2.391  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.958   0.759   3.571  0.00  0.00           C+0
HETATM   50  O   UNK     0     -13.223   0.779   4.160  0.00  0.00           O+0
HETATM   51  C   UNK     0     -10.869   1.412   4.144  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.636   1.384   3.549  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.510   2.454   0.759  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.849   2.476   1.878  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.037   2.822  -0.421  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.142   2.521  -1.400  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.288  -1.983  -0.104  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.095  -2.374  -1.301  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.099  -2.167   1.154  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.997  -2.801   2.992  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.257  -1.816   4.123  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.696  -3.502   3.256  0.00  0.00           C+0
HETATM   63  H   UNK     0      15.420   4.148  -3.226  0.00  0.00           H+0
HETATM   64  H   UNK     0      14.166   3.993  -2.007  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.898   3.483  -3.781  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.900   1.364  -3.402  0.00  0.00           H+0
HETATM   67  H   UNK     0      16.274   2.195  -2.591  0.00  0.00           H+0
HETATM   68  H   UNK     0      15.018   2.109  -0.414  0.00  0.00           H+0
HETATM   69  H   UNK     0      15.370   0.562  -1.187  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.161   0.708  -0.116  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.029   0.224  -1.856  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.485   3.027  -0.613  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.337   2.608  -2.345  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.640   1.494  -0.073  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.228   2.516  -1.439  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.670   0.744  -3.152  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.168  -1.469  -2.404  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.977  -1.914  -0.109  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.638  -0.303   0.496  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.864  -1.115   2.215  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.894  -2.887   0.850  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.436  -2.469   1.157  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.064   0.476   1.486  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.660   0.445  -0.568  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.363   0.109  -0.812  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.127  -1.256  -2.038  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.395  -1.998   1.967  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.469  -1.220   3.909  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.685  -0.496   3.016  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.222   0.891   2.086  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.523   0.392   1.678  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.272  -0.441  -1.138  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.267   0.134  -2.439  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.793   0.572  -1.098  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.861   1.547  -3.944  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.245  -0.222  -4.835  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.590  -0.993  -0.894  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.532   0.934  -3.050  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.391  -1.075  -3.518  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.549  -1.757  -0.940  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.361  -1.523  -1.323  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.334  -2.651  -2.236  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.696   1.275  -3.484  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.973   0.218  -2.641  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.317  -0.209  -4.225  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.953   4.196   0.529  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.272   4.075  -1.106  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.050   3.762  -0.789  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.379   2.765   1.711  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.362   0.869   2.655  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.755  -0.215   1.340  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.352  -0.480   0.878  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.582  -0.415   1.943  0.00  0.00           H+0
HETATM  114  H   UNK     0     -13.842   1.550   3.874  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.029   1.951   5.087  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.836   1.915   4.052  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.472   3.056  -2.361  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.120   2.953  -1.258  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.348  -2.517   0.024  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.544  -2.131  -2.247  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.170  -3.485  -1.300  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.062  -1.878  -1.309  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.854  -3.161   1.595  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.945  -1.340   1.861  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.170  -2.128   0.857  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.806  -3.574   3.094  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.245  -1.962   4.602  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.246  -0.757   3.788  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.516  -1.944   4.943  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.833  -4.043   4.230  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.408  -4.204   2.451  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.938  -2.725   3.458  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76                                                  
CONECT    8    7    9   77                                                  
CONECT    9    8   10   78   79                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   80                                                  
CONECT   13   12   14   60   81                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   82                                                  
CONECT   17   16   18   20   83                                             
CONECT   18   17   19   84   85                                             
CONECT   19   18   86                                                       
CONECT   20   17   21   22   87                                             
CONECT   21   20   88                                                       
CONECT   22   20   23   89   90                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   91                                                  
CONECT   26   25   27   57   92                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   93                                                  
CONECT   30   29   31   56   94                                             
CONECT   31   30   32   95                                                  
CONECT   32   31   33   96                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   97                                                  
CONECT   36   35   37   40   98                                             
CONECT   37   36   38   39   99                                             
CONECT   38   37  100  101  102                                             
CONECT   39   37  103  104  105                                             
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42  106  107  108                                             
CONECT   44   42   45   53  109                                             
CONECT   45   44   46  110  111                                             
CONECT   46   45   47   52                                                  
CONECT   47   46   48  112                                                  
CONECT   48   47   49  113                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  114                                                       
CONECT   51   49   52  115                                                  
CONECT   52   51   46  116                                                  
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   30  117  118                                             
CONECT   57   26   58   59  119                                             
CONECT   58   57  120  121  122                                             
CONECT   59   57  123  124  125                                             
CONECT   60   13   61   62  126                                             
CONECT   61   60  127  128  129                                             
CONECT   62   60  130  131  132                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   56                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   59                                                            
CONECT  125   59                                                            
CONECT  126   60                                                            
CONECT  127   61                                                            
CONECT  128   61                                                            
CONECT  129   61                                                            
CONECT  130   62                                                            
CONECT  131   62                                                            
CONECT  132   62                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  266    0
END
Download

3D PDB for NP0011375 (Thalassospiramide E)

Download
SMILES for NP0011375 (Thalassospiramide E)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)\C([H])=C([H])/[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0011375 (Thalassospiramide E)
InChI=1S/C45H70N6O11/c1-9-10-11-12-13-14-15-16-36(55)48-40(28(4)5)43(59)47-33(25-52)35(54)24-38(57)50-39(27(2)3)42(58)46-31-19-22-37(56)49-41(29(6)7)44(60)51(8)34(45(61)62-26-31)23-30-17-20-32(53)21-18-30/h14-15,17-22,27-29,31,33-35,39-41,52-54H,9-13,16,23-26H2,1-8H3,(H,46,58)(H,47,59)(H,48,55)(H,49,56)(H,50,57)/b15-14-,22-19-/t31-,33+,34+,35+,39+,40+,41+/m1/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H70N6O11
Average Mass871.0860 Da
Monoisotopic Mass870.51026 Da
IUPAC Name(3Z)-N-[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide
Traditional Name(3Z)-N-[(1S)-1-{[(2S,3S)-1,3-dihydroxy-4-{[(1S)-1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl]carbamoyl}butan-2-yl]carbamoyl}-2-methylpropyl]dec-3-enamide
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C
InChI Identifier
InChI=1S/C45H70N6O11/c1-9-10-11-12-13-14-15-16-36(55)48-40(28(4)5)43(59)47-33(25-52)35(54)24-38(57)50-39(27(2)3)42(58)46-31-19-22-37(56)49-41(29(6)7)44(60)51(8)34(45(61)62-26-31)23-30-17-20-32(53)21-18-30/h14-15,17-22,27-29,31,33-35,39-41,52-54H,9-13,16,23-26H2,1-8H3,(H,46,58)(H,47,59)(H,48,55)(H,49,56)(H,50,57)/b15-14-,22-19-/t31-,33+,34+,35+,39+,40+,41+/m1/s1
InChI KeySVBUEONWPGTYBI-QVOSJZLESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Thalassospira sp. CNJ-328NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.27ALOGPS
logP2.8ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area252.8 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity233.36 m³·mol⁻¹ChemAxon
Polarizability95.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References