Np mrd loader

Showing NP-Card for cordylasin A (NP0037622)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-20 20:30:18 UTC
Updated at2021-06-30 00:09:55 UTC
NP-MRD IDNP0037622
Secondary Accession NumbersNone
Natural Product Identification
Common Namecordylasin A
Provided ByJEOL DatabaseJEOL Logo
Description cordylasin A is found in Cordyla (Leguminosae: Papilionoideae: Swartzieae). cordylasin A was first documented in 2008 (Veitch, N.C., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0037622 (cordylasin A)


  Mrv1652306202122303D          

133140  0  0  0  0            999 V2000
   -3.0453   -3.0178    5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -3.8166    6.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -4.0492    5.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -5.3091    5.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4237   -5.4728    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -4.8057    3.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -5.2340    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -4.6376    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -5.1219    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.6004    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.9530   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -3.2980   -1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -1.8926   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.2505   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.1032   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3247   -1.8057   -4.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.4734   -4.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.4541   -3.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2327    1.7553   -4.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    2.7552   -3.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7872    3.4767   -4.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    4.7737   -4.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6329    5.3744   -5.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    5.6710   -3.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    6.8223   -4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    4.9195   -2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    4.5443   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    5.5709   -0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4778    5.7968    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    4.6373    0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4286    5.0013    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.1839    2.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4279    2.9592    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    3.9900    1.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1774    3.7510    2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    5.2163    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9549    6.3109    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    3.6409   -3.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787    2.9335   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.0785   -4.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5546    0.8966   -3.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.0893   -4.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5637   -5.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.9779   -3.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5684   -3.2917   -4.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4887   -3.7974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472   -3.7508   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -4.9442   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7653   -5.0699   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -6.1849   -2.6971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2477   -7.3469   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -5.9728   -4.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4923   -7.0804   -4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -4.6547   -4.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9375   -4.7856   -4.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.5386    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.4698   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.7553   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.2383   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.5152   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.4867   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.8129   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    3.0854   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.8346   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.1441    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.1622    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -3.7594    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -6.4556    6.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3043   -7.6739    5.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -6.1135    7.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519   -7.2908    8.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -5.1045    7.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6426   -4.8212    8.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -3.5857    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -2.0996    5.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -2.7479    6.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.1750    7.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -5.4286    4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -6.0384    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -4.6021   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -3.1515   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.5768   -5.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.5057   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.0519   -3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.2800   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    4.6782   -5.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    5.4512   -4.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    4.7276   -6.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    6.3678   -5.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    6.0253   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    7.4407   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    5.5331   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    6.5199   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    3.8242    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    4.1470    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    5.8235    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    5.3500    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    4.9317    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.6427    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    3.0903    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    4.6308    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    5.0103    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    6.7679    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    3.9135   -4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.1516   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    0.7345   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.9368   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -1.6862   -5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.1980   -6.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.5739   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.5919   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -4.8317   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -5.9262   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -4.1652    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -5.1770   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -6.3837   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -8.0242   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -5.9963   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -6.8101   -5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -4.4905   -5.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -4.4037   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.7584    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    0.0165   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    3.2922   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.0832   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0768   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -3.3717    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -6.6786    6.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -7.8996    5.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -5.6879    8.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -7.9610    7.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -5.5454    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -5.6813    8.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 44 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  1  0  0  0  0
 42 43  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 36  1  0  0  0  0
 72 70  1  0  0  0  0
 70 68  1  0  0  0  0
 68  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 72  1  0  0  0  0
  4  5  1  0  0  0  0
 70 71  1  0  0  0  0
 28 27  1  0  0  0  0
 57 58  2  0  0  0  0
 54 52  1  0  0  0  0
 58 59  1  0  0  0  0
 52 50  1  0  0  0  0
 59 60  2  0  0  0  0
 50 48  1  0  0  0  0
 60 62  1  0  0  0  0
 48 47  1  0  0  0  0
 62 64  2  0  0  0  0
 64 57  1  0  0  0  0
 47 46  1  0  0  0  0
 60 61  1  0  0  0  0
 46 54  1  0  0  0  0
 62 63  1  0  0  0  0
  6  7  2  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
  6 67  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
 66 67  2  0  0  0  0
 66 10  1  0  0  0  0
 52 53  1  0  0  0  0
 30 31  1  0  0  0  0
 24 26  1  0  0  0  0
 26 38  1  0  0  0  0
 38 20  1  0  0  0  0
 20 21  1  0  0  0  0
 66 65  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 56  2  0  0  0  0
 56 65  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  2  0  0  0  0
 22 24  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
 56 57  1  0  0  0  0
 18 19  1  0  0  0  0
 36 37  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 38 39  1  0  0  0  0
 54 55  1  0  0  0  0
 40 41  1  0  0  0  0
 15 14  1  0  0  0  0
 44 45  1  0  0  0  0
 72 73  1  0  0  0  0
  2  1  1  0  0  0  0
 68 69  1  0  0  0  0
 37103  1  0  0  0  0
 36102  1  6  0  0  0
 30 94  1  6  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 31 97  1  0  0  0  0
 28 93  1  6  0  0  0
 32 98  1  1  0  0  0
 33 99  1  0  0  0  0
 34100  1  6  0  0  0
 35101  1  0  0  0  0
 39105  1  0  0  0  0
 25 91  1  0  0  0  0
 24 90  1  1  0  0  0
 20 85  1  1  0  0  0
 23 87  1  0  0  0  0
 23 88  1  0  0  0  0
 23 89  1  0  0  0  0
 22 86  1  6  0  0  0
 38104  1  6  0  0  0
 26 92  1  1  0  0  0
 55121  1  0  0  0  0
 54120  1  6  0  0  0
 48112  1  1  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 46111  1  6  0  0  0
 50116  1  6  0  0  0
 51117  1  0  0  0  0
 52118  1  1  0  0  0
 53119  1  0  0  0  0
 41107  1  0  0  0  0
 44110  1  1  0  0  0
 17 82  1  6  0  0  0
 18 83  1  0  0  0  0
 18 84  1  0  0  0  0
 15 81  1  1  0  0  0
 40106  1  6  0  0  0
 42108  1  6  0  0  0
 43109  1  0  0  0  0
 69129  1  0  0  0  0
 73133  1  0  0  0  0
 72132  1  6  0  0  0
  4 78  1  6  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  1 76  1  0  0  0  0
  2 77  1  1  0  0  0
 68128  1  1  0  0  0
 70130  1  1  0  0  0
 71131  1  0  0  0  0
 58122  1  0  0  0  0
 59123  1  0  0  0  0
 64126  1  0  0  0  0
 61124  1  0  0  0  0
 63125  1  0  0  0  0
  7 79  1  0  0  0  0
 67127  1  0  0  0  0
  9 80  1  0  0  0  0
M  END
Download

3D MOL for NP0037622 (cordylasin A)

     RDKit          3D

133140  0  0  0  0  0  0  0  0999 V2000
   -3.0453   -3.0178    5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -3.8166    6.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -4.0492    5.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -5.3091    5.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4237   -5.4728    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -4.8057    3.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -5.2340    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -4.6376    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -5.1219    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.6004    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.9530   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -3.2980   -1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -1.8926   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.2505   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.1032   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3247   -1.8057   -4.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.4734   -4.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.4541   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.7553   -4.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    2.7552   -3.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7872    3.4767   -4.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    4.7737   -4.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6329    5.3744   -5.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    5.6710   -3.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    6.8223   -4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    4.9195   -2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    4.5443   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    5.5709   -0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4778    5.7968    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    4.6373    0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4286    5.0013    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.1839    2.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4279    2.9592    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    3.9900    1.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1774    3.7510    2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    5.2163    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9549    6.3109    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    3.6409   -3.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787    2.9335   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.0785   -4.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5546    0.8966   -3.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.0893   -4.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5637   -5.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.9779   -3.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5684   -3.2917   -4.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4887   -3.7974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472   -3.7508   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -4.9442   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7653   -5.0699   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -6.1849   -2.6971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2477   -7.3469   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -5.9728   -4.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4923   -7.0804   -4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -4.6547   -4.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9375   -4.7856   -4.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.5386    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.4698   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.7553   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.2383   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.5152   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.4867   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.8129   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    3.0854   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.8346   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.1441    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.1622    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -3.7594    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -6.4556    6.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3043   -7.6739    5.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -6.1135    7.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519   -7.2908    8.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -5.1045    7.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6426   -4.8212    8.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -3.5857    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -2.0996    5.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -2.7479    6.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.1750    7.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -5.4286    4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -6.0384    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -4.6021   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -3.1515   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.5768   -5.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.5057   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.0519   -3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.2800   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    4.6782   -5.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    5.4512   -4.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    4.7276   -6.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    6.3678   -5.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    6.0253   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    7.4407   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    5.5331   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    6.5199   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    3.8242    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    4.1470    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    5.8235    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    5.3500    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    4.9317    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.6427    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    3.0903    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    4.6308    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    5.0103    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    6.7679    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    3.9135   -4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.1516   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    0.7345   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.9368   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -1.6862   -5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.1980   -6.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.5739   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.5919   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -4.8317   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -5.9262   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -4.1652    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -5.1770   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -6.3837   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -8.0242   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -5.9963   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -6.8101   -5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -4.4905   -5.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -4.4037   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.7584    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    0.0165   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    3.2922   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.0832   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0768   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -3.3717    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -6.6786    6.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -7.8996    5.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -5.6879    8.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -7.9610    7.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -5.5454    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -5.6813    8.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 44 42  1  0
 42 40  1  0
 40 17  1  0
 17 16  1  0
 16 15  1  0
 15 44  1  0
 17 18  1  0
 42 43  1  0
 26 27  1  0
 32 33  1  0
 34 35  1  0
 36 34  1  0
 34 32  1  0
 32 30  1  0
 30 29  1  0
 29 28  1  0
 28 36  1  0
 72 70  1  0
 70 68  1  0
 68  4  1  0
  4  3  1  0
  3  2  1  0
  2 72  1  0
  4  5  1  0
 70 71  1  0
 28 27  1  0
 57 58  2  0
 54 52  1  0
 58 59  1  0
 52 50  1  0
 59 60  2  0
 50 48  1  0
 60 62  1  0
 48 47  1  0
 62 64  2  0
 64 57  1  0
 47 46  1  0
 60 61  1  0
 46 54  1  0
 62 63  1  0
  6  7  2  0
 46 45  1  0
 48 49  1  0
 50 51  1  0
  6 67  1  0
  7  8  1  0
  8 10  2  0
 66 67  2  0
 66 10  1  0
 52 53  1  0
 30 31  1  0
 24 26  1  0
 26 38  1  0
 38 20  1  0
 20 21  1  0
 66 65  1  0
 10 11  1  0
 11 13  1  0
 13 56  2  0
 56 65  1  0
 21 22  1  0
 11 12  2  0
 22 24  1  0
  8  9  1  0
  6  5  1  0
 13 14  1  0
 56 57  1  0
 18 19  1  0
 36 37  1  0
 24 25  1  0
 22 23  1  0
 38 39  1  0
 54 55  1  0
 40 41  1  0
 15 14  1  0
 44 45  1  0
 72 73  1  0
  2  1  1  0
 68 69  1  0
 37103  1  0
 36102  1  6
 30 94  1  6
 31 95  1  0
 31 96  1  0
 31 97  1  0
 28 93  1  6
 32 98  1  1
 33 99  1  0
 34100  1  6
 35101  1  0
 39105  1  0
 25 91  1  0
 24 90  1  1
 20 85  1  1
 23 87  1  0
 23 88  1  0
 23 89  1  0
 22 86  1  6
 38104  1  6
 26 92  1  1
 55121  1  0
 54120  1  6
 48112  1  1
 49113  1  0
 49114  1  0
 49115  1  0
 46111  1  6
 50116  1  6
 51117  1  0
 52118  1  1
 53119  1  0
 41107  1  0
 44110  1  1
 17 82  1  6
 18 83  1  0
 18 84  1  0
 15 81  1  1
 40106  1  6
 42108  1  6
 43109  1  0
 69129  1  0
 73133  1  0
 72132  1  6
  4 78  1  6
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  1
 68128  1  1
 70130  1  1
 71131  1  0
 58122  1  0
 59123  1  0
 64126  1  0
 61124  1  0
 63125  1  0
  7 79  1  0
 67127  1  0
  9 80  1  0
M  END
Download

3D SDF for NP0037622 (cordylasin A)


  Mrv1652306202122303D          

133140  0  0  0  0            999 V2000
   -3.0453   -3.0178    5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -3.8166    6.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -4.0492    5.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -5.3091    5.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4237   -5.4728    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -4.8057    3.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -5.2340    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -4.6376    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -5.1219    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.6004    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.9530   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -3.2980   -1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -1.8926   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.2505   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.1032   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3247   -1.8057   -4.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.4734   -4.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.4541   -3.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2327    1.7553   -4.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    2.7552   -3.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7872    3.4767   -4.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    4.7737   -4.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6329    5.3744   -5.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    5.6710   -3.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    6.8223   -4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    4.9195   -2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    4.5443   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    5.5709   -0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4778    5.7968    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    4.6373    0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4286    5.0013    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.1839    2.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4279    2.9592    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    3.9900    1.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1774    3.7510    2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    5.2163    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9549    6.3109    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    3.6409   -3.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787    2.9335   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.0785   -4.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5546    0.8966   -3.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.0893   -4.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5637   -5.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.9779   -3.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5684   -3.2917   -4.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4887   -3.7974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472   -3.7508   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -4.9442   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7653   -5.0699   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -6.1849   -2.6971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2477   -7.3469   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -5.9728   -4.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4923   -7.0804   -4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -4.6547   -4.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9375   -4.7856   -4.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.5386    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.4698   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.7553   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.2383   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.5152   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.4867   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.8129   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    3.0854   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.8346   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.1441    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.1622    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -3.7594    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -6.4556    6.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3043   -7.6739    5.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -6.1135    7.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519   -7.2908    8.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -5.1045    7.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6426   -4.8212    8.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -3.5857    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -2.0996    5.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -2.7479    6.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.1750    7.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -5.4286    4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -6.0384    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -4.6021   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -3.1515   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.5768   -5.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.5057   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.0519   -3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.2800   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    4.6782   -5.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    5.4512   -4.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    4.7276   -6.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    6.3678   -5.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    6.0253   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    7.4407   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    5.5331   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    6.5199   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    3.8242    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    4.1470    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    5.8235    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    5.3500    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    4.9317    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.6427    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    3.0903    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    4.6308    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    5.0103    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    6.7679    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    3.9135   -4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.1516   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    0.7345   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.9368   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -1.6862   -5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.1980   -6.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.5739   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.5919   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -4.8317   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -5.9262   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -4.1652    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -5.1770   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -6.3837   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -8.0242   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -5.9963   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -6.8101   -5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -4.4905   -5.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -4.4037   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.7584    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    0.0165   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    3.2922   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.0832   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0768   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -3.3717    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -6.6786    6.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -7.8996    5.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -5.6879    8.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -7.9610    7.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -5.5454    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -5.6813    8.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 44 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  1  0  0  0  0
 42 43  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 36  1  0  0  0  0
 72 70  1  0  0  0  0
 70 68  1  0  0  0  0
 68  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 72  1  0  0  0  0
  4  5  1  0  0  0  0
 70 71  1  0  0  0  0
 28 27  1  0  0  0  0
 57 58  2  0  0  0  0
 54 52  1  0  0  0  0
 58 59  1  0  0  0  0
 52 50  1  0  0  0  0
 59 60  2  0  0  0  0
 50 48  1  0  0  0  0
 60 62  1  0  0  0  0
 48 47  1  0  0  0  0
 62 64  2  0  0  0  0
 64 57  1  0  0  0  0
 47 46  1  0  0  0  0
 60 61  1  0  0  0  0
 46 54  1  0  0  0  0
 62 63  1  0  0  0  0
  6  7  2  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
  6 67  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
 66 67  2  0  0  0  0
 66 10  1  0  0  0  0
 52 53  1  0  0  0  0
 30 31  1  0  0  0  0
 24 26  1  0  0  0  0
 26 38  1  0  0  0  0
 38 20  1  0  0  0  0
 20 21  1  0  0  0  0
 66 65  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 56  2  0  0  0  0
 56 65  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  2  0  0  0  0
 22 24  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 13 14  1  0  0  0  0
 56 57  1  0  0  0  0
 18 19  1  0  0  0  0
 36 37  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 38 39  1  0  0  0  0
 54 55  1  0  0  0  0
 40 41  1  0  0  0  0
 15 14  1  0  0  0  0
 44 45  1  0  0  0  0
 72 73  1  0  0  0  0
  2  1  1  0  0  0  0
 68 69  1  0  0  0  0
 37103  1  0  0  0  0
 36102  1  6  0  0  0
 30 94  1  6  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 31 97  1  0  0  0  0
 28 93  1  6  0  0  0
 32 98  1  1  0  0  0
 33 99  1  0  0  0  0
 34100  1  6  0  0  0
 35101  1  0  0  0  0
 39105  1  0  0  0  0
 25 91  1  0  0  0  0
 24 90  1  1  0  0  0
 20 85  1  1  0  0  0
 23 87  1  0  0  0  0
 23 88  1  0  0  0  0
 23 89  1  0  0  0  0
 22 86  1  6  0  0  0
 38104  1  6  0  0  0
 26 92  1  1  0  0  0
 55121  1  0  0  0  0
 54120  1  6  0  0  0
 48112  1  1  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 46111  1  6  0  0  0
 50116  1  6  0  0  0
 51117  1  0  0  0  0
 52118  1  1  0  0  0
 53119  1  0  0  0  0
 41107  1  0  0  0  0
 44110  1  1  0  0  0
 17 82  1  6  0  0  0
 18 83  1  0  0  0  0
 18 84  1  0  0  0  0
 15 81  1  1  0  0  0
 40106  1  6  0  0  0
 42108  1  6  0  0  0
 43109  1  0  0  0  0
 69129  1  0  0  0  0
 73133  1  0  0  0  0
 72132  1  6  0  0  0
  4 78  1  6  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  1 76  1  0  0  0  0
  2 77  1  1  0  0  0
 68128  1  1  0  0  0
 70130  1  1  0  0  0
 71131  1  0  0  0  0
 58122  1  0  0  0  0
 59123  1  0  0  0  0
 64126  1  0  0  0  0
 61124  1  0  0  0  0
 63125  1  0  0  0  0
  7 79  1  0  0  0  0
 67127  1  0  0  0  0
  9 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H60O28/c1-11-23(49)29(55)33(59)42(65-11)68-16-8-19(48)22-20(9-16)69-37(15-5-6-17(46)18(47)7-15)39(28(22)54)72-45-40(73-44-35(61)31(57)25(51)13(3)67-44)32(58)27(53)21(70-45)10-63-41-36(62)38(26(52)14(4)64-41)71-43-34(60)30(56)24(50)12(2)66-43/h5-9,11-14,21,23-27,29-36,38,40-53,55-62H,10H2,1-4H3/t11-,12+,13-,14+,21+,23-,24+,25-,26+,27-,29+,30-,31+,32-,33+,34-,35+,36-,38-,40+,41-,42-,43+,44-,45-/m0/s1

> <INCHI_KEY>
STOYJUSICBFVOI-LLIPGUGTSA-N

> <FORMULA>
C45H60O28

> <MOLECULAR_WEIGHT>
1048.947

> <EXACT_MASS>
1048.327111292

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
100.73464046918679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-3.537770459666666

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570142610510658

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0837955249453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474037741704

> <JCHEM_POLAR_SURFACE_AREA>
442.28000000000014

> <JCHEM_REFRACTIVITY>
232.4850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0037622 (cordylasin A)

     RDKit          3D

133140  0  0  0  0  0  0  0  0999 V2000
   -3.0453   -3.0178    5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -3.8166    6.6492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -4.0492    5.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -5.3091    5.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4237   -5.4728    4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -4.8057    3.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -5.2340    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -4.6376    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -5.1219    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.6004    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.9530   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -3.2980   -1.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -1.8926   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031   -1.2505   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.1032   -3.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3247   -1.8057   -4.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.4734   -4.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.4541   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.7553   -4.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    2.7552   -3.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7872    3.4767   -4.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    4.7737   -4.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6329    5.3744   -5.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    5.6710   -3.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    6.8223   -4.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    4.9195   -2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    4.5443   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    5.5709   -0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4778    5.7968    0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    4.6373    0.9337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4286    5.0013    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.1839    2.0694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4279    2.9592    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    3.9900    1.5420 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1774    3.7510    2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    5.2163    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9549    6.3109    1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    3.6409   -3.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5787    2.9335   -2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.0785   -4.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5546    0.8966   -3.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -1.0893   -4.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5637   -5.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.9779   -3.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5684   -3.2917   -4.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -3.4887   -3.7974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472   -3.7508   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -4.9442   -1.9425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7653   -5.0699   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -6.1849   -2.6971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2477   -7.3469   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -5.9728   -4.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4923   -7.0804   -4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -4.6547   -4.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9375   -4.7856   -4.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.5386    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.4698   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.7553   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.2383   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847    1.5152   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.4867   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    1.8129   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    3.0854   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.8346   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.1441    1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.1622    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -3.7594    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -6.4556    6.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3043   -7.6739    5.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -6.1135    7.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3519   -7.2908    8.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -5.1045    7.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6426   -4.8212    8.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -3.5857    4.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -2.0996    5.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -2.7479    6.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -3.1750    7.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -5.4286    4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -6.0384    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -4.6021   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -3.1515   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -0.5768   -5.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377    0.5057   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    0.0519   -3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.2800   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    4.6782   -5.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    5.4512   -4.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    4.7276   -6.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    6.3678   -5.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    6.0253   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    7.4407   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    5.5331   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    6.5199   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    3.8242    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    4.1470    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    5.8235    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    5.3500    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    4.9317    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.6427    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    3.0903    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    4.6308    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    5.0103    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    6.7679    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    3.9135   -4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.1516   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    0.7345   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    0.9368   -3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949   -1.6862   -5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.1980   -6.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.5739   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.5919   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -4.8317   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -5.9262   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -4.1652    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -5.1770   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -6.3837   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -8.0242   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -5.9963   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -6.8101   -5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -4.4905   -5.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -4.4037   -3.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.7584    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    0.0165   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    3.2922   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    3.0832   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    1.0768   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -3.3717    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -6.6786    6.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -7.8996    5.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -5.6879    8.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -7.9610    7.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -5.5454    6.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -5.6813    8.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 44 42  1  0
 42 40  1  0
 40 17  1  0
 17 16  1  0
 16 15  1  0
 15 44  1  0
 17 18  1  0
 42 43  1  0
 26 27  1  0
 32 33  1  0
 34 35  1  0
 36 34  1  0
 34 32  1  0
 32 30  1  0
 30 29  1  0
 29 28  1  0
 28 36  1  0
 72 70  1  0
 70 68  1  0
 68  4  1  0
  4  3  1  0
  3  2  1  0
  2 72  1  0
  4  5  1  0
 70 71  1  0
 28 27  1  0
 57 58  2  0
 54 52  1  0
 58 59  1  0
 52 50  1  0
 59 60  2  0
 50 48  1  0
 60 62  1  0
 48 47  1  0
 62 64  2  0
 64 57  1  0
 47 46  1  0
 60 61  1  0
 46 54  1  0
 62 63  1  0
  6  7  2  0
 46 45  1  0
 48 49  1  0
 50 51  1  0
  6 67  1  0
  7  8  1  0
  8 10  2  0
 66 67  2  0
 66 10  1  0
 52 53  1  0
 30 31  1  0
 24 26  1  0
 26 38  1  0
 38 20  1  0
 20 21  1  0
 66 65  1  0
 10 11  1  0
 11 13  1  0
 13 56  2  0
 56 65  1  0
 21 22  1  0
 11 12  2  0
 22 24  1  0
  8  9  1  0
  6  5  1  0
 13 14  1  0
 56 57  1  0
 18 19  1  0
 36 37  1  0
 24 25  1  0
 22 23  1  0
 38 39  1  0
 54 55  1  0
 40 41  1  0
 15 14  1  0
 44 45  1  0
 72 73  1  0
  2  1  1  0
 68 69  1  0
 37103  1  0
 36102  1  6
 30 94  1  6
 31 95  1  0
 31 96  1  0
 31 97  1  0
 28 93  1  6
 32 98  1  1
 33 99  1  0
 34100  1  6
 35101  1  0
 39105  1  0
 25 91  1  0
 24 90  1  1
 20 85  1  1
 23 87  1  0
 23 88  1  0
 23 89  1  0
 22 86  1  6
 38104  1  6
 26 92  1  1
 55121  1  0
 54120  1  6
 48112  1  1
 49113  1  0
 49114  1  0
 49115  1  0
 46111  1  6
 50116  1  6
 51117  1  0
 52118  1  1
 53119  1  0
 41107  1  0
 44110  1  1
 17 82  1  6
 18 83  1  0
 18 84  1  0
 15 81  1  1
 40106  1  6
 42108  1  6
 43109  1  0
 69129  1  0
 73133  1  0
 72132  1  6
  4 78  1  6
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  1
 68128  1  1
 70130  1  1
 71131  1  0
 58122  1  0
 59123  1  0
 64126  1  0
 61124  1  0
 63125  1  0
  7 79  1  0
 67127  1  0
  9 80  1  0
M  END
Download

PDB for NP0037622 (cordylasin A)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.045  -3.018   5.738  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.118  -3.817   6.649  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866  -4.049   5.979  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.798  -5.309   5.317  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.424  -5.473   4.581  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.563  -4.806   3.398  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.636  -5.234   2.610  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.889  -4.638   1.376  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.952  -5.122   0.664  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.074  -3.600   0.920  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.298  -2.953  -0.377  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.244  -3.298  -1.079  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.336  -1.893  -0.786  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.503  -1.250  -2.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.341  -2.103  -3.143  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.325  -1.806  -4.145  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.285  -0.473  -4.681  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.232   0.454  -3.913  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.233   1.755  -4.505  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.710   2.755  -3.596  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.787   3.477  -4.198  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.421   4.774  -4.666  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.633   5.374  -5.373  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.960   5.671  -3.492  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.298   6.822  -4.027  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.013   4.920  -2.524  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.720   4.544  -1.324  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.759   5.571  -0.339  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.478   5.797   0.261  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.956   4.637   0.934  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.429   5.001   1.460  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.884   4.184   2.069  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.428   2.959   2.650  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.310   3.990   1.542  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.177   3.751   2.665  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.781   5.216   0.756  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.955   6.311   1.680  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.505   3.641  -3.199  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.579   2.934  -2.354  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.148   0.079  -4.836  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.555   0.897  -3.724  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.124  -1.089  -4.971  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.453  -0.564  -5.146  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.097  -1.978  -3.712  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.568  -3.292  -4.096  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.947  -3.489  -3.797  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.147  -3.751  -2.400  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.491  -4.944  -1.942  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.765  -5.070  -0.447  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.988  -6.185  -2.697  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.248  -7.347  -2.316  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.859  -5.973  -4.209  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.492  -7.080  -4.874  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.510  -4.655  -4.633  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.938  -4.786  -4.465  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.618  -1.539   0.099  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.597  -0.470  -0.177  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.973  -0.755  -0.125  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.919   0.238  -0.390  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.485   1.515  -0.707  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.404   2.487  -0.979  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.127   1.813  -0.762  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.772   3.085  -1.117  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.179   0.835  -0.483  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.820  -2.144   1.329  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.016  -3.162   1.707  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.241  -3.759   2.946  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.824  -6.456   6.357  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.304  -7.674   5.747  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.719  -6.114   7.556  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.352  -7.291   8.084  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.794  -5.104   7.156  0.00  0.00           C+0
HETATM   73  O   UNK     0      -3.643  -4.821   8.271  0.00  0.00           O+0
HETATM   74  H   UNK     0      -3.301  -3.586   4.837  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.552  -2.100   5.402  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.972  -2.748   6.253  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.883  -3.175   7.507  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.643  -5.429   4.624  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.281  -6.038   2.956  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.032  -4.602  -0.168  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.516  -3.151  -2.876  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.685  -0.577  -5.698  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.938   0.506  -2.860  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.252   0.052  -3.937  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.132   2.280  -2.701  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.628   4.678  -5.419  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.487   5.451  -4.690  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.950   4.728  -6.198  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.412   6.368  -5.774  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.842   6.025  -2.946  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.131   7.441  -3.293  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.146   5.533  -2.248  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.061   6.520  -0.797  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.827   3.824   0.211  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.915   4.147   1.940  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.369   5.824   2.182  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.067   5.350   0.642  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.893   4.932   2.872  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.167   2.643   3.208  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.354   3.090   0.917  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.513   4.631   2.935  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.765   5.010   0.321  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.094   6.768   1.753  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.930   3.914  -4.093  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.297   2.152  -2.892  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.204   0.735  -5.712  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.536   0.937  -3.764  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.895  -1.686  -5.862  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.506  -0.198  -6.049  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.762  -1.574  -2.940  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.529  -2.592  -4.035  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.407  -4.832  -2.067  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.243  -5.926  -0.011  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.445  -4.165   0.077  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.838  -5.177  -0.254  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.038  -6.384  -2.448  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.459  -8.024  -2.990  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.802  -5.996  -4.499  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.425  -6.810  -5.006  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.331  -4.490  -5.701  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.165  -4.404  -3.594  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.319  -1.758   0.115  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.981   0.017  -0.351  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.867   3.292  -1.124  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.816   3.083  -1.353  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.120   1.077  -0.506  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.061  -3.372   3.540  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.185  -6.679   6.725  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.659  -7.900   5.048  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.117  -5.688   8.368  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.281  -7.961   7.370  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.436  -5.545   6.383  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.771  -5.681   8.722  0.00  0.00           H+0
CONECT    1    2   74   75   76                                             
CONECT    2    3   72    1   77                                             
CONECT    3    4    2                                                       
CONECT    4   68    3    5   78                                             
CONECT    5    4    6                                                       
CONECT    6    7   67    5                                                  
CONECT    7    6    8   79                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   80                                                       
CONECT   10    8   66   11                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   56   14                                                  
CONECT   14   13   15                                                       
CONECT   15   16   44   14   81                                             
CONECT   16   17   15                                                       
CONECT   17   40   16   18   82                                             
CONECT   18   17   19   83   84                                             
CONECT   19   20   18                                                       
CONECT   20   19   38   21   85                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23   86                                             
CONECT   23   22   87   88   89                                             
CONECT   24   26   22   25   90                                             
CONECT   25   24   91                                                       
CONECT   26   27   24   38   92                                             
CONECT   27   26   28                                                       
CONECT   28   29   36   27   93                                             
CONECT   29   30   28                                                       
CONECT   30   32   29   31   94                                             
CONECT   31   30   95   96   97                                             
CONECT   32   33   34   30   98                                             
CONECT   33   32   99                                                       
CONECT   34   35   36   32  100                                             
CONECT   35   34  101                                                       
CONECT   36   34   28   37  102                                             
CONECT   37   36  103                                                       
CONECT   38   26   20   39  104                                             
CONECT   39   38  105                                                       
CONECT   40   42   17   41  106                                             
CONECT   41   40  107                                                       
CONECT   42   44   40   43  108                                             
CONECT   43   42  109                                                       
CONECT   44   42   15   45  110                                             
CONECT   45   46   44                                                       
CONECT   46   47   54   45  111                                             
CONECT   47   48   46                                                       
CONECT   48   50   47   49  112                                             
CONECT   49   48  113  114  115                                             
CONECT   50   52   48   51  116                                             
CONECT   51   50  117                                                       
CONECT   52   54   50   53  118                                             
CONECT   53   52  119                                                       
CONECT   54   52   46   55  120                                             
CONECT   55   54  121                                                       
CONECT   56   13   65   57                                                  
CONECT   57   58   64   56                                                  
CONECT   58   57   59  122                                                  
CONECT   59   58   60  123                                                  
CONECT   60   59   62   61                                                  
CONECT   61   60  124                                                       
CONECT   62   60   64   63                                                  
CONECT   63   62  125                                                       
CONECT   64   62   57  126                                                  
CONECT   65   66   56                                                       
CONECT   66   67   10   65                                                  
CONECT   67    6   66  127                                                  
CONECT   68   70    4   69  128                                             
CONECT   69   68  129                                                       
CONECT   70   72   68   71  130                                             
CONECT   71   70  131                                                       
CONECT   72   70    2   73  132                                             
CONECT   73   72  133                                                       
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    2                                                            
CONECT   78    4                                                            
CONECT   79    7                                                            
CONECT   80    9                                                            
CONECT   81   15                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   20                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   28                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   46                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   61                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   67                                                            
CONECT  128   68                                                            
CONECT  129   69                                                            
CONECT  130   70                                                            
CONECT  131   71                                                            
CONECT  132   72                                                            
CONECT  133   73                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  280    0
END
Download

3D PDB for NP0037622 (cordylasin A)

Download
SMILES for NP0037622 (cordylasin A)
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1
Download
INCHI for NP0037622 (cordylasin A)
InChI=1S/C45H60O28/c1-11-23(49)29(55)33(59)42(65-11)68-16-8-19(48)22-20(9-16)69-37(15-5-6-17(46)18(47)7-15)39(28(22)54)72-45-40(73-44-35(61)31(57)25(51)13(3)67-44)32(58)27(53)21(70-45)10-63-41-36(62)38(26(52)14(4)64-41)71-43-34(60)30(56)24(50)12(2)66-43/h5-9,11-14,21,23-27,29-36,38,40-53,55-62H,10H2,1-4H3/t11-,12+,13-,14+,21+,23-,24+,25-,26+,27-,29+,30-,31+,32-,33+,34-,35+,36-,38-,40+,41-,42-,43+,44-,45-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC45H60O28
Average Mass1048.9470 Da
Monoisotopic Mass1048.32711 Da
IUPAC Name3-{[(2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name3-{[(2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1
InChI Identifier
InChI=1S/C45H60O28/c1-11-23(49)29(55)33(59)42(65-11)68-16-8-19(48)22-20(9-16)69-37(15-5-6-17(46)18(47)7-15)39(28(22)54)72-45-40(73-44-35(61)31(57)25(51)13(3)67-44)32(58)27(53)21(70-45)10-63-41-36(62)38(26(52)14(4)64-41)71-43-34(60)30(56)24(50)12(2)66-43/h5-9,11-14,21,23-27,29-36,38,40-53,55-62H,10H2,1-4H3/t11-,12+,13-,14+,21+,23-,24+,25-,26+,27-,29+,30-,31+,32-,33+,34-,35+,36-,38-,40+,41-,42-,43+,44-,45-/m0/s1
InChI KeySTOYJUSICBFVOI-LLIPGUGTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cordyla (Leguminosae: Papilionoideae: Swartzieae)JEOL database
    • Veitch, N.C., et al, Phytochem. 69, 2329 (2008)
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
logP-0.08ALOGPS
logP-3.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area442.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity232.48 m³·mol⁻¹ChemAxon
Polarizability100.73 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Veitch, N.C., et al. (2008). Veitch, N.C., et al, Phytochem. 69, 2329 (2008). Phytochem..