Np mrd loader

Showing NP-Card for Isoxuxuarine F-alpha (NP0026862)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-19 18:38:43 UTC
Updated at2021-06-29 23:52:39 UTC
NP-MRD IDNP0026862
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoxuxuarine F-alpha
Provided ByJEOL DatabaseJEOL Logo
Description Isoxuxuarine F-alpha is found in Maytenus chuchuhuasca, Maytenus illicifolia Mart ex Reiss. and Monteverdia ilicifolia. Isoxuxuarine F-alpha was first documented in 2004 (PMID: 15187398). Based on a literature review very few articles have been published on Isoxuxuarine Falpha.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0026862 (Isoxuxuarine F-alpha)


  Mrv1652306192120383D          

140150  0  0  0  0            999 V2000
   -1.5666    0.6539   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.2540   -4.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.4356   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.7248   -3.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    1.1093   -3.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0772    0.2573   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    2.5528   -4.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6574    3.5878   -3.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3294    3.5471   -1.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8317    3.9220   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    4.6801   -0.9482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5631    4.3015   -0.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8066    3.0113    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0575    3.2988    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    2.6728    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    3.5656    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    3.3028    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    4.2550    3.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.8866    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.9167    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.4197    3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.7867    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.1767    3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.5228    3.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    2.5453    3.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.1429    4.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.4201    5.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1168   -1.3019    6.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.7676    5.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.5441    6.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -2.3757    4.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.8419    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.8020    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -3.0098    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -3.1989    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -3.4387    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6179   -0.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0593   -5.1326   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.2691   -2.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4671   -3.4976   -3.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8693   -2.8694   -3.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5776   -3.7185   -4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -1.4513   -4.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9984   -0.7115   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.1296   -5.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.6448   -3.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2174   -0.0080   -3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -2.0483   -2.5679 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7530   -2.8934   -2.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9896   -2.6725   -0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5909   -1.1803   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.0355    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2579   -2.8430    1.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8689   -3.5152    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0711   -4.9926    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.5134    4.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146   -3.8319    5.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -2.1235    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.2929    2.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4660    1.3227    3.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.1706    1.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2593    0.5282    0.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0103    1.8246   -0.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7170    1.5893   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.1186   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6285    0.9990   -2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9127    1.3999   -5.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.3515   -3.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.2011   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.6392   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365    0.2580   -5.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.7871   -4.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.8156   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    2.6490   -5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    4.5780   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    3.4861   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343    4.8935   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    3.9923   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815    3.1863   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    5.5099   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    5.1342   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    4.2147   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    5.1628    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.4204    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    3.6721    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    4.0553    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    4.5650    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.2064    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    2.0896    4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    3.1470    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.1888    4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.9335    6.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.4346    4.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.9965    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -3.1326   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.7434   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.4857   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -5.3957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -3.8948   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -2.2326   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -3.1302   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -4.5786   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -3.3054   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -4.7457   -4.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.7740   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -1.5136   -5.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.8341   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.0093   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722   -0.5789   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    0.0459   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    1.0113   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042   -2.6129   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -1.9752   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.9225   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -1.0251    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7581   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.5628   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -4.0597    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -2.4017    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.7622    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -3.2087    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -5.4758    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -5.5889    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -5.0774    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2383    5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -4.5955    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -3.6941    5.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    2.2134    4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.4524    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.2982    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.1908    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.7028    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.3333   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5966    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    2.3261   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.6258   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.5980   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    2.0841   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285    0.9897   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.0118   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  1  1  0  0  0
 29 31  1  0  0  0  0
 27 56  1  0  0  0  0
 56 57  1  1  0  0  0
 49 48  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 46  1  0  0  0  0
 46 48  1  0  0  0  0
 32 54  1  0  0  0  0
 46 47  1  0  0  0  0
 27 28  1  1  0  0  0
 41 42  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 49114  1  1  0  0  0
 44 45  2  0  0  0  0
 29 30  2  0  0  0  0
 56 58  1  0  0  0  0
 27 26  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 16 15  2  0  0  0  0
 59 20  1  0  0  0  0
 19 20  2  0  0  0  0
 59 15  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 59 61  1  0  0  0  0
 15 13  1  0  0  0  0
 63 62  1  0  0  0  0
 62 61  1  0  0  0  0
 63 13  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 22 58  1  0  0  0  0
 63 65  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
 65  9  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  6  0  0  0
 54 36  1  0  0  0  0
 56 33  1  0  0  0  0
 32 31  2  0  0  0  0
 32 33  1  0  0  0  0
 65 66  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5 66  1  0  0  0  0
 54 55  1  1  0  0  0
 63 64  1  6  0  0  0
 50 37  1  0  0  0  0
  5  6  1  0  0  0  0
 54 53  1  0  0  0  0
  9 10  1  6  0  0  0
 36 37  1  0  0  0  0
 13 14  1  1  0  0  0
 50 52  1  0  0  0  0
 65138  1  1  0  0  0
 52 53  1  0  0  0  0
 24 25  1  0  0  0  0
 50 49  1  0  0  0  0
 17 18  2  0  0  0  0
 37 39  1  0  0  0  0
 59 60  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3  2  1  0  0  0  0
 49 41  1  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  1  0  0  0
 29 27  1  0  0  0  0
  3  4  2  0  0  0  0
 16 87  1  0  0  0  0
 21 88  1  0  0  0  0
 31 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 95  1  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
 53120  1  0  0  0  0
 53121  1  0  0  0  0
 51115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 57125  1  0  0  0  0
 57126  1  0  0  0  0
 57127  1  0  0  0  0
 28 92  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 55122  1  0  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 46108  1  1  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 62133  1  0  0  0  0
 62134  1  0  0  0  0
 61131  1  0  0  0  0
 61132  1  0  0  0  0
 12 82  1  0  0  0  0
 12 83  1  0  0  0  0
 11 80  1  0  0  0  0
 11 81  1  0  0  0  0
  8 75  1  0  0  0  0
  8 76  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
 66139  1  0  0  0  0
 66140  1  0  0  0  0
 64135  1  0  0  0  0
 64136  1  0  0  0  0
 64137  1  0  0  0  0
  6 70  1  0  0  0  0
  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 14 84  1  0  0  0  0
 14 85  1  0  0  0  0
 14 86  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 25 91  1  0  0  0  0
 60128  1  0  0  0  0
 60129  1  0  0  0  0
 60130  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
M  END
Download

3D MOL for NP0026862 (Isoxuxuarine F-alpha)

     RDKit          3D

140150  0  0  0  0  0  0  0  0999 V2000
   -1.5666    0.6539   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.2540   -4.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.4356   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.7248   -3.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    1.1093   -3.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0772    0.2573   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    2.5528   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    3.5878   -3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    3.5471   -1.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8317    3.9220   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    4.6801   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    4.3015   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    3.0113    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0575    3.2988    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    2.6728    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    3.5656    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    3.3028    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    4.2550    3.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.8866    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.9167    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.4197    3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.7867    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.1767    3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.5228    3.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    2.5453    3.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.1429    4.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.4201    5.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1168   -1.3019    6.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.7676    5.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.5441    6.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -2.3757    4.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.8419    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.8020    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -3.0098    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -3.1989    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -3.4387    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6179   -0.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0593   -5.1326   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.2691   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -3.4976   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -2.8694   -3.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5776   -3.7185   -4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -1.4513   -4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -0.7115   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.1296   -5.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.6448   -3.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2174   -0.0080   -3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -2.0483   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -2.8934   -2.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9896   -2.6725   -0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5909   -1.1803   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.0355    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -2.8430    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -3.5152    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0711   -4.9926    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.5134    4.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146   -3.8319    5.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -2.1235    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.2929    2.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4660    1.3227    3.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.1706    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.5282    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    1.8246   -0.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7170    1.5893   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.1186   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6285    0.9990   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.3999   -5.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.3515   -3.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.2011   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.6392   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365    0.2580   -5.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.7871   -4.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.8156   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    2.6490   -5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    4.5780   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    3.4861   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343    4.8935   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    3.9923   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815    3.1863   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    5.5099   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    5.1342   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    4.2147   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    5.1628    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.4204    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    3.6721    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    4.0553    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    4.5650    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.2064    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    2.0896    4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    3.1470    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.1888    4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.9335    6.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.4346    4.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.9965    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -3.1326   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.7434   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.4857   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -5.3957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -3.8948   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -2.2326   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -3.1302   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -4.5786   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -3.3054   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -4.7457   -4.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.7740   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -1.5136   -5.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.8341   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.0093   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722   -0.5789   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    0.0459   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    1.0113   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042   -2.6129   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -1.9752   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.9225   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -1.0251    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7581   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.5628   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -4.0597    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -2.4017    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.7622    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -3.2087    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -5.4758    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -5.5889    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -5.0774    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2383    5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -4.5955    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -3.6941    5.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    2.2134    4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.4524    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.2982    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.1908    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.7028    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.3333   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5966    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    2.3261   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.6258   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.5980   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    2.0841   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285    0.9897   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.0118   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  1  1
 29 31  1  0
 27 56  1  0
 56 57  1  1
 49 48  1  0
 41 43  1  0
 43 44  1  0
 44 46  1  0
 46 48  1  0
 32 54  1  0
 46 47  1  0
 27 28  1  1
 41 42  1  6
 33 34  2  0
 34 35  1  0
 49114  1  1
 44 45  2  0
 29 30  2  0
 56 58  1  0
 27 26  1  0
 17 16  1  0
 17 19  1  0
 16 15  2  0
 59 20  1  0
 19 20  2  0
 59 15  1  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 59 61  1  0
 15 13  1  0
 63 62  1  0
 62 61  1  0
 63 13  1  0
 22 23  1  0
 23 24  2  0
 23 26  1  0
 22 58  1  0
 63 65  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
 65  9  1  0
 35 36  2  0
 37 38  1  6
 54 36  1  0
 56 33  1  0
 32 31  2  0
 32 33  1  0
 65 66  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5 66  1  0
 54 55  1  1
 63 64  1  6
 50 37  1  0
  5  6  1  0
 54 53  1  0
  9 10  1  6
 36 37  1  0
 13 14  1  1
 50 52  1  0
 65138  1  1
 52 53  1  0
 24 25  1  0
 50 49  1  0
 17 18  2  0
 37 39  1  0
 59 60  1  1
 39 40  1  0
 40 41  1  0
  3  2  1  0
 49 41  1  0
  2  1  1  0
  5  3  1  1
 29 27  1  0
  3  4  2  0
 16 87  1  0
 21 88  1  0
 31 93  1  0
 34 94  1  0
 35 95  1  0
 52118  1  0
 52119  1  0
 53120  1  0
 53121  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 57125  1  0
 57126  1  0
 57127  1  0
 28 92  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 55122  1  0
 55123  1  0
 55124  1  0
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 43106  1  0
 43107  1  0
 46108  1  1
 48112  1  0
 48113  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 62133  1  0
 62134  1  0
 61131  1  0
 61132  1  0
 12 82  1  0
 12 83  1  0
 11 80  1  0
 11 81  1  0
  8 75  1  0
  8 76  1  0
  7 73  1  0
  7 74  1  0
 66139  1  0
 66140  1  0
 64135  1  0
 64136  1  0
 64137  1  0
  6 70  1  0
  6 71  1  0
  6 72  1  0
 10 77  1  0
 10 78  1  0
 10 79  1  0
 14 84  1  0
 14 85  1  0
 14 86  1  0
 25 89  1  0
 25 90  1  0
 25 91  1  0
 60128  1  0
 60129  1  0
 60130  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
M  END
Download

3D SDF for NP0026862 (Isoxuxuarine F-alpha)


  Mrv1652306192120383D          

140150  0  0  0  0            999 V2000
   -1.5666    0.6539   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.2540   -4.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.4356   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.7248   -3.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    1.1093   -3.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0772    0.2573   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    2.5528   -4.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6574    3.5878   -3.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3294    3.5471   -1.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8317    3.9220   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    4.6801   -0.9482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5631    4.3015   -0.0311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8066    3.0113    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0575    3.2988    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    2.6728    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    3.5656    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    3.3028    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    4.2550    3.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.8866    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.9167    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.4197    3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.7867    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.1767    3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.5228    3.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    2.5453    3.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.1429    4.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.4201    5.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1168   -1.3019    6.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.7676    5.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.5441    6.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -2.3757    4.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.8419    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.8020    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -3.0098    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -3.1989    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -3.4387    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6179   -0.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0593   -5.1326   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.2691   -2.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4671   -3.4976   -3.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8693   -2.8694   -3.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5776   -3.7185   -4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -1.4513   -4.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9984   -0.7115   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.1296   -5.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.6448   -3.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2174   -0.0080   -3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -2.0483   -2.5679 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7530   -2.8934   -2.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9896   -2.6725   -0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5909   -1.1803   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.0355    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2579   -2.8430    1.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8689   -3.5152    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0711   -4.9926    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.5134    4.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146   -3.8319    5.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -2.1235    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.2929    2.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4660    1.3227    3.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.1706    1.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2593    0.5282    0.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0103    1.8246   -0.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7170    1.5893   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.1186   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6285    0.9990   -2.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9127    1.3999   -5.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.3515   -3.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.2011   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.6392   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365    0.2580   -5.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.7871   -4.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.8156   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    2.6490   -5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    4.5780   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    3.4861   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343    4.8935   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    3.9923   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815    3.1863   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    5.5099   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    5.1342   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    4.2147   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    5.1628    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.4204    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    3.6721    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    4.0553    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    4.5650    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.2064    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    2.0896    4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    3.1470    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.1888    4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.9335    6.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.4346    4.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.9965    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -3.1326   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.7434   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.4857   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -5.3957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -3.8948   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -2.2326   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -3.1302   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -4.5786   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -3.3054   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -4.7457   -4.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.7740   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -1.5136   -5.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.8341   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.0093   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722   -0.5789   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    0.0459   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    1.0113   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042   -2.6129   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -1.9752   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.9225   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -1.0251    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7581   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.5628   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -4.0597    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -2.4017    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.7622    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -3.2087    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -5.4758    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -5.5889    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -5.0774    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2383    5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -4.5955    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -3.6941    5.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    2.2134    4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.4524    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.2982    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.1908    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.7028    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.3333   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5966    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    2.3261   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.6258   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.5980   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    2.0841   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285    0.9897   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.0118   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  1  1  0  0  0
 29 31  1  0  0  0  0
 27 56  1  0  0  0  0
 56 57  1  1  0  0  0
 49 48  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 46  1  0  0  0  0
 46 48  1  0  0  0  0
 32 54  1  0  0  0  0
 46 47  1  0  0  0  0
 27 28  1  1  0  0  0
 41 42  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 49114  1  1  0  0  0
 44 45  2  0  0  0  0
 29 30  2  0  0  0  0
 56 58  1  0  0  0  0
 27 26  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 16 15  2  0  0  0  0
 59 20  1  0  0  0  0
 19 20  2  0  0  0  0
 59 15  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 59 61  1  0  0  0  0
 15 13  1  0  0  0  0
 63 62  1  0  0  0  0
 62 61  1  0  0  0  0
 63 13  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 22 58  1  0  0  0  0
 63 65  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
 65  9  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  6  0  0  0
 54 36  1  0  0  0  0
 56 33  1  0  0  0  0
 32 31  2  0  0  0  0
 32 33  1  0  0  0  0
 65 66  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5 66  1  0  0  0  0
 54 55  1  1  0  0  0
 63 64  1  6  0  0  0
 50 37  1  0  0  0  0
  5  6  1  0  0  0  0
 54 53  1  0  0  0  0
  9 10  1  6  0  0  0
 36 37  1  0  0  0  0
 13 14  1  1  0  0  0
 50 52  1  0  0  0  0
 65138  1  1  0  0  0
 52 53  1  0  0  0  0
 24 25  1  0  0  0  0
 50 49  1  0  0  0  0
 17 18  2  0  0  0  0
 37 39  1  0  0  0  0
 59 60  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3  2  1  0  0  0  0
 49 41  1  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  1  0  0  0
 29 27  1  0  0  0  0
  3  4  2  0  0  0  0
 16 87  1  0  0  0  0
 21 88  1  0  0  0  0
 31 93  1  0  0  0  0
 34 94  1  0  0  0  0
 35 95  1  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
 53120  1  0  0  0  0
 53121  1  0  0  0  0
 51115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 57125  1  0  0  0  0
 57126  1  0  0  0  0
 57127  1  0  0  0  0
 28 92  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 55122  1  0  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 46108  1  1  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 62133  1  0  0  0  0
 62134  1  0  0  0  0
 61131  1  0  0  0  0
 61132  1  0  0  0  0
 12 82  1  0  0  0  0
 12 83  1  0  0  0  0
 11 80  1  0  0  0  0
 11 81  1  0  0  0  0
  8 75  1  0  0  0  0
  8 76  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
 66139  1  0  0  0  0
 66140  1  0  0  0  0
 64135  1  0  0  0  0
 64136  1  0  0  0  0
 64137  1  0  0  0  0
  6 70  1  0  0  0  0
  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
 10 77  1  0  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 14 84  1  0  0  0  0
 14 85  1  0  0  0  0
 14 86  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 25 91  1  0  0  0  0
 60128  1  0  0  0  0
 60129  1  0  0  0  0
 60130  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OC3=C(C4=C(C([H])=C3O[C@]1(C1=C([H])C([H])=C3[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1(C(=C([H])C4=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1

> <INCHI_KEY>
WSDTZULXIHRNHP-XSYFVEIGSA-N

> <FORMULA>
C58H74O8

> <MOLECULAR_WEIGHT>
899.222

> <EXACT_MASS>
898.538369343

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
102.9817811248326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(46),4,6,21,26,28(45),30-heptaene-38-carboxylate

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
11.239689796666665

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.286417676784115

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047245782301749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.751672808834908

> <JCHEM_POLAR_SURFACE_AREA>
116.2

> <JCHEM_REFRACTIVITY>
258.2585

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(46),4,6,21,26,28(45),30-heptaene-38-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0026862 (Isoxuxuarine F-alpha)

     RDKit          3D

140150  0  0  0  0  0  0  0  0999 V2000
   -1.5666    0.6539   -4.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.2540   -4.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.4356   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.7248   -3.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396    1.1093   -3.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0772    0.2573   -4.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    2.5528   -4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    3.5878   -3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    3.5471   -1.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8317    3.9220   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228    4.6801   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    4.3015   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    3.0113    0.8128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0575    3.2988    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    2.6728    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    3.5656    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    3.3028    2.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    4.2550    3.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.8866    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    0.9167    2.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.4197    3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.7867    3.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.1767    3.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.5228    3.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    2.5453    3.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.1429    4.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -1.4201    5.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1168   -1.3019    6.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.7676    5.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -1.5441    6.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -2.3757    4.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -2.8419    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.8020    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -3.0098    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -3.1989    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -3.4387    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   -3.6179   -0.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0593   -5.1326   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.2691   -2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -3.4976   -3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -2.8694   -3.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5776   -3.7185   -4.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -1.4513   -4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -0.7115   -4.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.1296   -5.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.6448   -3.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2174   -0.0080   -3.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -2.0483   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -2.8934   -2.3729 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9896   -2.6725   -0.9930 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5909   -1.1803   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205   -3.0355    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   -2.8430    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -3.5152    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0711   -4.9926    2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.5134    4.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146   -3.8319    5.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -2.1235    4.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    1.2929    2.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4660    1.3227    3.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.1706    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.5282    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    1.8246   -0.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7170    1.5893   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.1186   -1.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6285    0.9990   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.3999   -5.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.3515   -3.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -0.2011   -5.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.6392   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7365    0.2580   -5.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.7871   -4.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.8156   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    2.6490   -5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    4.5780   -3.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    3.4861   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343    4.8935   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456    3.9923   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815    3.1863   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    5.5099   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    5.1342   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    4.2147   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072    5.1628    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381    2.4204    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126    3.6721    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    4.0553    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    4.5650    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.2064    3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    2.0896    4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    3.1470    2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    3.1888    4.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482   -0.9335    6.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -2.4346    4.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.9965    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -3.1326   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.7434   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.4857   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -5.3957   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -3.8948   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -2.2326   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -3.1302   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -4.5786   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -3.3054   -5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -4.7457   -4.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.7740   -5.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -1.5136   -5.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -0.8341   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.0093   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722   -0.5789   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274    0.0459   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    1.0113   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7042   -2.6129   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -1.9752   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343   -3.9225   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -1.0251    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7581   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.5628   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -4.0597    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140   -2.4017    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.7622    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -3.2087    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   -5.4758    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -5.5889    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -5.0774    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -4.2383    5.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -4.5955    4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -3.6941    5.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    2.2134    4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    0.4524    4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.2982    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.1908    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.7028    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.3333   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.5966    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    2.3261   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.6258   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.5980   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994    2.0841   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285    0.9897   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.0118   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 51  1  1
 29 31  1  0
 27 56  1  0
 56 57  1  1
 49 48  1  0
 41 43  1  0
 43 44  1  0
 44 46  1  0
 46 48  1  0
 32 54  1  0
 46 47  1  0
 27 28  1  1
 41 42  1  6
 33 34  2  0
 34 35  1  0
 49114  1  1
 44 45  2  0
 29 30  2  0
 56 58  1  0
 27 26  1  0
 17 16  1  0
 17 19  1  0
 16 15  2  0
 59 20  1  0
 19 20  2  0
 59 15  1  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 59 61  1  0
 15 13  1  0
 63 62  1  0
 62 61  1  0
 63 13  1  0
 22 23  1  0
 23 24  2  0
 23 26  1  0
 22 58  1  0
 63 65  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
 65  9  1  0
 35 36  2  0
 37 38  1  6
 54 36  1  0
 56 33  1  0
 32 31  2  0
 32 33  1  0
 65 66  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5 66  1  0
 54 55  1  1
 63 64  1  6
 50 37  1  0
  5  6  1  0
 54 53  1  0
  9 10  1  6
 36 37  1  0
 13 14  1  1
 50 52  1  0
 65138  1  1
 52 53  1  0
 24 25  1  0
 50 49  1  0
 17 18  2  0
 37 39  1  0
 59 60  1  1
 39 40  1  0
 40 41  1  0
  3  2  1  0
 49 41  1  0
  2  1  1  0
  5  3  1  1
 29 27  1  0
  3  4  2  0
 16 87  1  0
 21 88  1  0
 31 93  1  0
 34 94  1  0
 35 95  1  0
 52118  1  0
 52119  1  0
 53120  1  0
 53121  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 57125  1  0
 57126  1  0
 57127  1  0
 28 92  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 55122  1  0
 55123  1  0
 55124  1  0
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 43106  1  0
 43107  1  0
 46108  1  1
 48112  1  0
 48113  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 62133  1  0
 62134  1  0
 61131  1  0
 61132  1  0
 12 82  1  0
 12 83  1  0
 11 80  1  0
 11 81  1  0
  8 75  1  0
  8 76  1  0
  7 73  1  0
  7 74  1  0
 66139  1  0
 66140  1  0
 64135  1  0
 64136  1  0
 64137  1  0
  6 70  1  0
  6 71  1  0
  6 72  1  0
 10 77  1  0
 10 78  1  0
 10 79  1  0
 14 84  1  0
 14 85  1  0
 14 86  1  0
 25 89  1  0
 25 90  1  0
 25 91  1  0
 60128  1  0
 60129  1  0
 60130  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
M  END
Download

PDB for NP0026862 (Isoxuxuarine F-alpha)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.567   0.654  -4.606  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.847   1.254  -4.403  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.769   0.436  -3.831  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.542  -0.725  -3.503  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.140   1.109  -3.664  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.077   0.257  -4.558  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.200   2.553  -4.189  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.657   3.588  -3.210  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.329   3.547  -1.817  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.832   3.922  -2.008  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.723   4.680  -0.948  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.563   4.301  -0.031  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.807   3.011   0.813  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.058   3.299   1.694  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.628   2.673   1.791  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.649   3.566   2.025  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.493   3.303   2.900  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.156   4.255   3.313  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.166   1.887   3.199  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.171   0.917   2.997  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.865  -0.420   3.330  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.390  -0.787   3.808  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.373   0.177   3.999  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.124   1.523   3.676  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.219   2.545   3.864  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.613  -0.143   4.488  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.651  -1.420   5.133  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.117  -1.302   6.457  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.138  -1.768   5.238  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.795  -1.544   6.258  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.814  -2.376   4.069  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.140  -2.842   2.999  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.672  -2.802   2.977  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.021  -3.010   1.820  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.695  -3.199   0.566  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.018  -3.439   0.472  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.721  -3.618  -0.912  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.059  -5.133  -1.050  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.808  -3.269  -2.129  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.467  -3.498  -3.489  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.869  -2.869  -3.680  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.578  -3.719  -4.778  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.688  -1.451  -4.267  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.998  -0.712  -4.399  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.290  -0.130  -5.443  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.859  -0.645  -3.153  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.217  -0.008  -3.447  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.046  -2.048  -2.568  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.753  -2.893  -2.373  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.990  -2.672  -0.993  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.591  -1.180  -0.806  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.920  -3.035   0.204  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.258  -2.843   1.572  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.869  -3.515   1.777  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.071  -4.993   2.204  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.937  -2.513   4.301  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.815  -3.832   5.092  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.563  -2.123   4.045  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.596   1.293   2.497  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.466   1.323   3.781  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.103   0.171   1.546  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.259   0.528   0.610  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.010   1.825  -0.217  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.717   1.589  -1.042  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.255   2.119  -1.167  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.628   0.999  -2.194  0.00  0.00           C+0
HETATM   67  H   UNK     0      -0.913   1.400  -5.066  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.128   0.352  -3.650  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.648  -0.201  -5.285  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.104   0.639  -4.541  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.737   0.258  -5.600  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.110  -0.787  -4.225  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.237   2.816  -4.434  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.664   2.649  -5.141  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.811   4.578  -3.662  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.574   3.486  -3.126  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.934   4.894  -2.506  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.346   3.992  -1.042  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.381   3.186  -2.602  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.393   5.510  -1.589  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.504   5.134  -0.325  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.648   4.215  -0.628  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.407   5.163   0.632  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.438   2.420   2.211  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.913   3.672   1.127  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.830   4.055   2.456  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.630   4.565   1.609  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.609  -1.206   3.230  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.197   2.090   4.049  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.342   3.147   2.958  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.993   3.189   4.720  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.848  -0.934   6.991  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.892  -2.435   4.166  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.935  -2.997   1.775  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.045  -3.133  -0.300  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.156  -5.743  -0.927  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.789  -5.486  -0.325  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.489  -5.396  -2.019  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.906  -3.895  -2.115  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.456  -2.233  -2.072  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.783  -3.130  -4.266  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.513  -4.579  -3.671  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.549  -3.305  -5.067  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.746  -4.746  -4.435  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.966  -3.774  -5.687  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.241  -1.514  -5.268  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.008  -0.834  -3.677  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.340   0.009  -2.449  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.772  -0.579  -4.200  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.827   0.046  -2.539  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.096   1.011  -3.830  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.704  -2.613  -3.243  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.613  -1.975  -1.636  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.134  -3.922  -2.292  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.904  -1.025   0.032  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.090  -0.758  -1.673  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.469  -0.563  -0.591  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.297  -4.060   0.114  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.814  -2.402   0.203  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.178  -1.762   1.751  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.966  -3.209   2.328  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.892  -5.476   1.670  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.164  -5.589   2.049  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.334  -5.077   3.266  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.787  -4.238   5.389  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.296  -4.596   4.499  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.209  -3.694   5.996  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.259   2.213   4.386  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.279   0.452   4.422  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.535   1.298   3.570  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.272  -0.191   0.924  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.425  -0.703   2.129  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.395  -0.333  -0.053  0.00  0.00           H+0
HETATM  134  H   UNK     0      -5.191   0.597   1.181  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.570   2.326  -1.827  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.809   1.626  -0.432  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.721   0.598  -1.498  0.00  0.00           H+0
HETATM  138  H   UNK     0      -6.099   2.084  -0.461  0.00  0.00           H+0
HETATM  139  H   UNK     0      -6.729   0.990  -2.225  0.00  0.00           H+0
HETATM  140  H   UNK     0      -5.375   0.012  -1.799  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    3    1                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    7   66    6    3                                             
CONECT    6    5   70   71   72                                             
CONECT    7    8    5   73   74                                             
CONECT    8    9    7   75   76                                             
CONECT    9   11   65    8   10                                             
CONECT   10    9   77   78   79                                             
CONECT   11   12    9   80   81                                             
CONECT   12   13   11   82   83                                             
CONECT   13   15   63   12   14                                             
CONECT   14   13   84   85   86                                             
CONECT   15   16   59   13                                                  
CONECT   16   17   15   87                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   59   19   21                                                  
CONECT   21   20   22   88                                                  
CONECT   22   21   23   58                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   24   89   90   91                                             
CONECT   26   27   23                                                       
CONECT   27   56   28   26   29                                             
CONECT   28   27   92                                                       
CONECT   29   31   30   27                                                  
CONECT   30   29                                                            
CONECT   31   29   32   93                                                  
CONECT   32   54   31   33                                                  
CONECT   33   34   56   32                                                  
CONECT   34   33   35   94                                                  
CONECT   35   34   36   95                                                  
CONECT   36   35   54   37                                                  
CONECT   37   38   50   36   39                                             
CONECT   38   37   96   97   98                                             
CONECT   39   37   40   99  100                                             
CONECT   40   39   41  101  102                                             
CONECT   41   43   42   40   49                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41   44  106  107                                             
CONECT   44   43   46   45                                                  
CONECT   45   44                                                            
CONECT   46   44   48   47  108                                             
CONECT   47   46  109  110  111                                             
CONECT   48   49   46  112  113                                             
CONECT   49   48  114   50   41                                             
CONECT   50   51   37   52   49                                             
CONECT   51   50  115  116  117                                             
CONECT   52   50   53  118  119                                             
CONECT   53   54   52  120  121                                             
CONECT   54   32   36   55   53                                             
CONECT   55   54  122  123  124                                             
CONECT   56   27   57   58   33                                             
CONECT   57   56  125  126  127                                             
CONECT   58   56   22                                                       
CONECT   59   20   15   61   60                                             
CONECT   60   59  128  129  130                                             
CONECT   61   59   62  131  132                                             
CONECT   62   63   61  133  134                                             
CONECT   63   62   13   65   64                                             
CONECT   64   63  135  136  137                                             
CONECT   65   63    9   66  138                                             
CONECT   66   65    5  139  140                                             
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   16                                                            
CONECT   88   21                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   28                                                            
CONECT   93   31                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   62                                                            
CONECT  135   64                                                            
CONECT  136   64                                                            
CONECT  137   64                                                            
CONECT  138   65                                                            
CONECT  139   66                                                            
CONECT  140   66                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  300    0
END
Download

3D PDB for NP0026862 (Isoxuxuarine F-alpha)

Download
SMILES for NP0026862 (Isoxuxuarine F-alpha)
[H]O[C@]12OC3=C(C4=C(C([H])=C3O[C@]1(C1=C([H])C([H])=C3[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1(C(=C([H])C4=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0026862 (Isoxuxuarine F-alpha)
InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC58H74O8
Average Mass899.2220 Da
Monoisotopic Mass898.53837 Da
IUPAC Namemethyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(46),4,6,21,26,28(45),30-heptaene-38-carboxylate
Traditional Namemethyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{31,44}.0^{32,41}.0^{35,40}]hexatetraconta-1(46),4,6,21,26,28(45),30-heptaene-38-carboxylate
CAS Registry NumberNot Available
SMILES
[H]O[C@]12OC3=C(C4=C(C([H])=C3O[C@]1(C1=C([H])C([H])=C3[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1(C(=C([H])C4=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
InChI KeyWSDTZULXIHRNHP-XSYFVEIGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Maytenus chuchuhuascaJEOL database
    • Shirota, O., et al, Chem. Pharm. Bull. 52, 739 (2004)
Maytenus illicifolia Mart ex Reiss.Plant
Monteverdia ilicifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenanthrenes and derivatives  
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives  
Alternative Parents
Substituents
  • Phenanthrene
    • 

  • Naphthalene
    • 

  • Aryl ketone
    • 

  • Alkyl aryl ether
    • 

  • Cyclohexenone
    • 

  • Para-dioxin
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Hemiacetal
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP7.98ALOGPS
logP11.24ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area116.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity258.26 m³·mol⁻¹ChemAxon
Polarizability102.98 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9018693  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10843399  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shirota O, Sekita S, Satake M, Morita H, Takeya K, Itokawa H: Nine regioisomeric and stereoisomeric triterpene dimers from Maytenus chuchuhuasca. Chem Pharm Bull (Tokyo). 2004 Jun;52(6):739-46. doi: 10.1248/cpb.52.739. [PubMed:15187398  ] 
  2. Shirota, O., et al. (2004). Shirota, O., et al, Chem. Pharm. Bull. 52, 739 (2004). Chem. Pharm. Bull..