NP-MRD: Showing NP-Card for xyloketal F (NP0028869)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:38:22 UTC

Updated at

2021-06-29 23:55:54 UTC

NP-MRD ID

NP0028869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xyloketal F

Provided By

JEOL Database JEOL Logo

Description

xyloketal F is found in Xylaria sp. #2508. xyloketal F was first documented in 2005 (Wu, X. Y., et al.). Based on a literature review very few articles have been published on CHEMBL1172178.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122383D          

103112  0  0  0  0            999 V2000
    5.9225    0.5079    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.8733    1.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2671   -1.9666    1.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9109   -3.1624    1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -2.8878    2.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7602   -3.7609    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -3.2602    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.6069    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.4294    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.8289    2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.3170    3.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.3757    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7094    2.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9120    0.0824    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.4323    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.6631    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.2850   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.5501   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.0907   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.3723    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    1.8611    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    3.2394    1.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1039    4.0676    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    3.3331    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.1984    1.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3485    3.0951    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0672    3.7464   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    3.7594    0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626    3.4443   -0.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0240    2.3218   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    1.9481   -2.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3971    2.6573   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.4161   -4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.3537   -4.9508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2345    0.1388   -4.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4016   -1.1784   -4.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.4458   -3.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2606   -0.3013   -1.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0204   -2.5778    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -3.1731    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.4262    0.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1660   -4.7490   -0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0524   -3.9337   -1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7945   -4.3703   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -4.1353   -1.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1359   -4.4823   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -4.4282    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4485   -5.4339    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -3.1069    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8165    3.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8195   -1.3959    2.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1921    1.2665    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.5472    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.7813    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.8506    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.1653    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027   -1.7246    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -3.6020    4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.5734    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.8213    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.9604    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4705    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0523    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.2864    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    3.6857    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    5.1137    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    4.0267    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    4.0765    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.3079    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.0347   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    4.8131   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    3.2714   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.6487   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    4.8472    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    4.1920   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    3.5221   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.7413   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    2.4736   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    2.3472   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.6815   -5.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1682   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.1367   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.0267   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2366   -5.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.2922   -5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.2252   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.2501   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -1.3588   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2533    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -4.3462   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -5.8123   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -2.8683   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.2067   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -5.4327   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.7986   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -4.9529   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.2267   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -5.1870    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -5.4320    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -6.4475    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.2707    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.0113    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -1.1983    3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 12 10  2  0  0  0  0
 18 30  1  0  0  0  0
  8  7  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5  7  1  0  0  0  0
  5 51  1  0  0  0  0
 17 38  1  0  0  0  0
 38 37  1  0  0  0  0
 31 30  1  0  0  0  0
 40  8  1  0  0  0  0
 39 40  2  0  0  0  0
 51  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 31 37  1  0  0  0  0
 10  9  1  0  0  0  0
 39 12  1  0  0  0  0
 20 19  2  0  0  0  0
 15 17  1  0  0  0  0
 39 49  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 31  1  0  0  0  0
 22 28  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 47 49  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 20 14  1  0  0  0  0
  5  6  1  1  0  0  0
 16 64  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
 51103  1  1  0  0  0
 10 11  1  0  0  0  0
 42 91  1  6  0  0  0
 20 21  1  0  0  0  0
 47 48  1  1  0  0  0
 11 61  1  0  0  0  0
 43 44  1  0  0  0  0
 47 42  1  0  0  0  0
 22 23  1  1  0  0  0
 19 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 74  1  1  0  0  0
 22 21  1  0  0  0  0
 31 32  1  1  0  0  0
 18 17  2  0  0  0  0
 37 86  1  6  0  0  0
 35 36  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 43 92  1  1  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 50101  1  0  0  0  0
 50102  1  0  0  0  0
  2 55  1  6  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
 35 82  1  1  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 26 70  1  6  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 48 98  1  0  0  0  0
 48 99  1  0  0  0  0
 48100  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
M  END

     RDKit          3D

103112  0  0  0  0  0  0  0  0999 V2000
    5.9225    0.5079    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.8733    1.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2671   -1.9666    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109   -3.1624    1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -2.8878    2.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7602   -3.7609    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -3.2602    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.6069    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.4294    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.8289    2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.3170    3.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.3757    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7094    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.0824    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.4323    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.6631    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.2850   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.5501   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.0907   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.3723    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    1.8611    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    3.2394    1.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1039    4.0676    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    3.3331    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.1984    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    3.0951    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0672    3.7464   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    3.7594    0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626    3.4443   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    2.3218   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    1.9481   -2.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3971    2.6573   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.4161   -4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.3537   -4.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    0.1388   -4.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4016   -1.1784   -4.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.4458   -3.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2606   -0.3013   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.5778    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -3.1731    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.4262    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -4.7490   -0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0524   -3.9337   -1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7945   -4.3703   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -4.1353   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -4.4823   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -4.4282    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4485   -5.4339    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -3.1069    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8165    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195   -1.3959    2.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1921    1.2665    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.5472    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.7813    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.8506    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.1653    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027   -1.7246    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -3.6020    4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.5734    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.8213    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.9604    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4705    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0523    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.2864    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    3.6857    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    5.1137    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    4.0267    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    4.0765    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.3079    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.0347   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    4.8131   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    3.2714   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.6487   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    4.8472    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    4.1920   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    3.5221   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.7413   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    2.4736   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    2.3472   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.6815   -5.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1682   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.1367   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.0267   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2366   -5.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.2922   -5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.2252   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.2501   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -1.3588   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2533    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -4.3462   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -5.8123   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -2.8683   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.2067   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -5.4327   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.7986   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -4.9529   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.2267   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -5.1870    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -5.4320    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -6.4475    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.2707    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.0113    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -1.1983    3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
  8  9  2  0
 13 12  1  0
 14 15  2  0
 12 10  2  0
 18 30  1  0
  8  7  1  0
  9 50  1  0
 50 51  1  0
  5  7  1  0
  5 51  1  0
 17 38  1  0
 38 37  1  0
 31 30  1  0
 40  8  1  0
 39 40  2  0
 51  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 31 37  1  0
 10  9  1  0
 39 12  1  0
 20 19  2  0
 15 17  1  0
 39 49  1  0
 37 35  1  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
 22 28  1  0
 40 41  1  0
 41 42  1  0
 47 49  1  0
 18 19  1  0
 15 16  1  0
 28 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 20 14  1  0
  5  6  1  1
 16 64  1  0
  2  1  1  0
 14 13  1  0
 51103  1  1
 10 11  1  0
 42 91  1  6
 20 21  1  0
 47 48  1  1
 11 61  1  0
 43 44  1  0
 47 42  1  0
 22 23  1  1
 19 29  1  0
 26 27  1  0
 29 28  1  0
 28 74  1  1
 22 21  1  0
 31 32  1  1
 18 17  2  0
 37 86  1  6
 35 36  1  0
 13 62  1  0
 13 63  1  0
 29 75  1  0
 29 76  1  0
 38 87  1  0
 38 88  1  0
 41 89  1  0
 41 90  1  0
 43 92  1  1
 45 96  1  0
 45 97  1  0
 50101  1  0
 50102  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
 35 82  1  1
 34 80  1  0
 34 81  1  0
 26 70  1  6
 25 68  1  0
 25 69  1  0
  6 58  1  0
  6 59  1  0
  6 60  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
M  END


  Mrv1652306192122383D          

103112  0  0  0  0            999 V2000
    5.9225    0.5079    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.8733    1.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2671   -1.9666    1.1252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9109   -3.1624    1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -2.8878    2.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7602   -3.7609    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -3.2602    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.6069    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.4294    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.8289    2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.3170    3.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.3757    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7094    2.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9120    0.0824    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.4323    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.6631    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.2850   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.5501   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.0907   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.3723    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    1.8611    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    3.2394    1.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1039    4.0676    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    3.3331    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.1984    1.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3485    3.0951    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0672    3.7464   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    3.7594    0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626    3.4443   -0.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0240    2.3218   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    1.9481   -2.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3971    2.6573   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.4161   -4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.3537   -4.9508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2345    0.1388   -4.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4016   -1.1784   -4.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.4458   -3.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2606   -0.3013   -1.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0204   -2.5778    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -3.1731    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.4262    0.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1660   -4.7490   -0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0524   -3.9337   -1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7945   -4.3703   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -4.1353   -1.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1359   -4.4823   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -4.4282    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4485   -5.4339    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -3.1069    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8165    3.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8195   -1.3959    2.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1921    1.2665    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.5472    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.7813    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.8506    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.1653    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027   -1.7246    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -3.6020    4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.5734    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.8213    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.9604    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4705    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0523    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.2864    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    3.6857    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    5.1137    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    4.0267    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    4.0765    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.3079    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.0347   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    4.8131   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    3.2714   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.6487   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    4.8472    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    4.1920   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    3.5221   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.7413   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    2.4736   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    2.3472   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.6815   -5.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1682   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.1367   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.0267   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2366   -5.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.2922   -5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.2252   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.2501   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -1.3588   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2533    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -4.3462   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -5.8123   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -2.8683   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.2067   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -5.4327   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.7986   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -4.9529   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.2267   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -5.1870    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -5.4320    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -6.4475    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.2707    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.0113    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -1.1983    3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 12 10  2  0  0  0  0
 18 30  1  0  0  0  0
  8  7  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5  7  1  0  0  0  0
  5 51  1  0  0  0  0
 17 38  1  0  0  0  0
 38 37  1  0  0  0  0
 31 30  1  0  0  0  0
 40  8  1  0  0  0  0
 39 40  2  0  0  0  0
 51  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 31 37  1  0  0  0  0
 10  9  1  0  0  0  0
 39 12  1  0  0  0  0
 20 19  2  0  0  0  0
 15 17  1  0  0  0  0
 39 49  1  0  0  0  0
 37 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 31  1  0  0  0  0
 22 28  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 47 49  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 20 14  1  0  0  0  0
  5  6  1  1  0  0  0
 16 64  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
 51103  1  1  0  0  0
 10 11  1  0  0  0  0
 42 91  1  6  0  0  0
 20 21  1  0  0  0  0
 47 48  1  1  0  0  0
 11 61  1  0  0  0  0
 43 44  1  0  0  0  0
 47 42  1  0  0  0  0
 22 23  1  1  0  0  0
 19 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 74  1  1  0  0  0
 22 21  1  0  0  0  0
 31 32  1  1  0  0  0
 18 17  2  0  0  0  0
 37 86  1  6  0  0  0
 35 36  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 43 92  1  1  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 50101  1  0  0  0  0
 50102  1  0  0  0  0
  2 55  1  6  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
 35 82  1  1  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 26 70  1  6  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 48 98  1  0  0  0  0
 48 99  1  0  0  0  0
 48100  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C3=C1C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O3)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O2)C([H])([H])[H])C([H])([H])C1=C(O[H])C2=C(O[C@]3(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])C([H])([H])[H])C2=C1O[C@]1(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H52O10/c1-18-14-44-38(5)28(18)10-24-32(42)22(34-26(36(24)50-38)12-30-20(3)16-46-40(30,7)48-34)9-23-33(43)25-11-29-19(2)15-45-39(29,6)51-37(25)27-13-31-21(4)17-47-41(31,8)49-35(23)27/h18-21,28-31,42-43H,9-17H2,1-8H3/t18-,19-,20-,21-,28+,29+,30+,31+,38+,39+,40+,41+/m0/s1

> <INCHI_KEY>
IRTGBDDFMRCWQW-IQBFSUDCSA-N

> <FORMULA>
C41H52O10

> <MOLECULAR_WEIGHT>
704.857

> <EXACT_MASS>
704.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.2443844827266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R,8R,15R,18R,19R)-12-{[(4R,7R,8R,15R,18R,19R)-11-hydroxy-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-12-yl]methyl}-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
7.441162119666665

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.916360205573907

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.275779158213401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6943984907270058

> <JCHEM_POLAR_SURFACE_AREA>
114.30000000000003

> <JCHEM_REFRACTIVITY>
189.531

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R,8R,15R,18R,19R)-12-{[(4R,7R,8R,15R,18R,19R)-11-hydroxy-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-12-yl]methyl}-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103112  0  0  0  0  0  0  0  0999 V2000
    5.9225    0.5079    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.8733    1.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2671   -1.9666    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109   -3.1624    1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -2.8878    2.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7602   -3.7609    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -3.2602    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.6069    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.4294    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.8289    2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.3170    3.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.3757    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7094    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.0824    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.4323    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.6631    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.2850   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.5501   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.0907   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.3723    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    1.8611    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    3.2394    1.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1039    4.0676    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    3.3331    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.1984    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    3.0951    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0672    3.7464   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    3.7594    0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626    3.4443   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    2.3218   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    1.9481   -2.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3971    2.6573   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.4161   -4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.3537   -4.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    0.1388   -4.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4016   -1.1784   -4.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.4458   -3.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2606   -0.3013   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.5778    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -3.1731    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.4262    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -4.7490   -0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0524   -3.9337   -1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7945   -4.3703   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -4.1353   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -4.4823   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -4.4282    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4485   -5.4339    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -3.1069    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8165    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195   -1.3959    2.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1921    1.2665    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.5472    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.7813    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.8506    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.1653    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027   -1.7246    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -3.6020    4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.5734    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.8213    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.9604    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4705    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0523    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.2864    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    3.6857    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    5.1137    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    4.0267    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    4.0765    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.3079    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.0347   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    4.8131   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    3.2714   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.6487   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    4.8472    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    4.1920   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    3.5221   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.7413   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    2.4736   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    2.3472   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.6815   -5.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1682   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.1367   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.0267   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2366   -5.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.2922   -5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.2252   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.2501   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -1.3588   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2533    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -4.3462   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -5.8123   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -2.8683   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.2067   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -5.4327   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.7986   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -4.9529   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.2267   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -5.1870    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -5.4320    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -6.4475    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.2707    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.0113    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -1.1983    3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
  8  9  2  0
 13 12  1  0
 14 15  2  0
 12 10  2  0
 18 30  1  0
  8  7  1  0
  9 50  1  0
 50 51  1  0
  5  7  1  0
  5 51  1  0
 17 38  1  0
 38 37  1  0
 31 30  1  0
 40  8  1  0
 39 40  2  0
 51  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 31 37  1  0
 10  9  1  0
 39 12  1  0
 20 19  2  0
 15 17  1  0
 39 49  1  0
 37 35  1  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
 22 28  1  0
 40 41  1  0
 41 42  1  0
 47 49  1  0
 18 19  1  0
 15 16  1  0
 28 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 20 14  1  0
  5  6  1  1
 16 64  1  0
  2  1  1  0
 14 13  1  0
 51103  1  1
 10 11  1  0
 42 91  1  6
 20 21  1  0
 47 48  1  1
 11 61  1  0
 43 44  1  0
 47 42  1  0
 22 23  1  1
 19 29  1  0
 26 27  1  0
 29 28  1  0
 28 74  1  1
 22 21  1  0
 31 32  1  1
 18 17  2  0
 37 86  1  6
 35 36  1  0
 13 62  1  0
 13 63  1  0
 29 75  1  0
 29 76  1  0
 38 87  1  0
 38 88  1  0
 41 89  1  0
 41 90  1  0
 43 92  1  1
 45 96  1  0
 45 97  1  0
 50101  1  0
 50102  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
 35 82  1  1
 34 80  1  0
 34 81  1  0
 26 70  1  6
 25 68  1  0
 25 69  1  0
  6 58  1  0
  6 59  1  0
  6 60  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
M  END

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       5.923   0.508   1.579  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.289  -0.873   1.541  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.267  -1.967   1.125  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.911  -3.162   1.839  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.722  -2.888   2.612  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.760  -3.761   3.862  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.592  -3.260   1.816  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.409  -2.607   2.031  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.312  -1.429   2.771  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.053  -0.829   2.918  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.006   0.317   3.666  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.108  -1.376   2.351  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.468  -0.709   2.506  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.912   0.082   1.285  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.840  -0.432   0.366  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.411  -1.663   0.549  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.246   0.285  -0.768  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.705   1.550  -0.990  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.755   2.091  -0.105  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.400   1.372   1.044  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.535   1.861   1.984  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.154   3.239   1.909  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.104   4.068   2.766  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.166   3.333   2.482  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.126   3.198   1.419  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.349   3.095   0.110  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.067   3.746  -1.060  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.029   3.759   0.495  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.163   3.444  -0.388  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.024   2.322  -2.074  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.164   1.948  -2.854  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.397   2.657  -2.307  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.942   2.416  -4.203  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.327   1.354  -4.951  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.235   0.139  -4.034  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.402  -1.178  -4.774  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.338   0.446  -3.024  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.261  -0.301  -1.708  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.020  -2.578   1.628  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.273  -3.173   1.428  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.413  -4.426   0.608  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.166  -4.749  -0.190  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.052  -3.934  -1.462  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.795  -4.370  -2.647  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.547  -4.135  -1.692  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.136  -4.482  -0.426  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.103  -4.428   0.579  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.448  -5.434   1.670  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.139  -3.107   1.130  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.520  -0.817   3.419  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.819  -1.396   2.897  0.00  0.00           C+0
HETATM   52  H   UNK     0       5.192   1.266   1.877  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.756   0.547   2.288  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.307   0.781   0.591  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.457  -0.851   0.826  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.221  -2.165   0.050  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.303  -1.725   1.386  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.883  -3.602   4.496  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.665  -3.573   4.450  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.770  -4.821   3.584  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.443   0.960   3.191  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.213  -1.470   2.768  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.480  -0.052   3.385  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.702  -2.286   0.804  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.121   3.686   3.793  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.784   5.114   2.816  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.131   4.027   2.390  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.779   4.077   1.452  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.736   2.308   1.599  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.195   2.035  -0.128  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.240   4.813  -0.882  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.040   3.271  -1.226  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.484   3.649  -1.981  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.188   4.847   0.504  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.946   4.192  -0.209  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.869   3.522  -1.440  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.235   3.741  -2.288  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.274   2.474  -2.936  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.623   2.347  -1.282  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.340   1.682  -5.291  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.950   1.168  -5.832  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.252   0.137  -3.545  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.326  -2.027  -4.087  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.374  -1.237  -5.275  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.623  -1.292  -5.536  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.303   0.225  -3.503  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.238  -0.250  -1.211  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.045  -1.359  -1.897  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.617  -5.253   1.300  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.270  -4.346  -0.071  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.185  -5.812  -0.469  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.137  -2.868  -1.279  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.858  -4.207  -2.448  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.653  -5.433  -2.871  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.527  -3.799  -3.541  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.760  -4.953  -2.389  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.025  -3.227  -2.071  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.416  -5.187   2.123  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.706  -5.432   2.475  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.532  -6.447   1.264  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.522   0.271   3.282  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.451  -1.011   4.497  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.617  -1.198   3.628  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2   51    3    1   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5                                                       
CONECT    5    7   51    4    6                                             
CONECT    6    5   58   59   60                                             
CONECT    7    8    5                                                       
CONECT    8    9    7   40                                                  
CONECT    9    8   50   10                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   61                                                       
CONECT   12   13   10   39                                                  
CONECT   13   12   14   62   63                                             
CONECT   14   15   20   13                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   64                                                       
CONECT   17   38   15   18                                                  
CONECT   18   30   19   17                                                  
CONECT   19   20   18   29                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   28   24   23   21                                             
CONECT   23   22   65   66   67                                             
CONECT   24   25   22                                                       
CONECT   25   26   24   68   69                                             
CONECT   26   28   25   27   70                                             
CONECT   27   26   71   72   73                                             
CONECT   28   22   26   29   74                                             
CONECT   29   19   28   75   76                                             
CONECT   30   18   31                                                       
CONECT   31   30   37   33   32                                             
CONECT   32   31   77   78   79                                             
CONECT   33   34   31                                                       
CONECT   34   35   33   80   81                                             
CONECT   35   37   34   36   82                                             
CONECT   36   35   83   84   85                                             
CONECT   37   38   31   35   86                                             
CONECT   38   17   37   87   88                                             
CONECT   39   40   12   49                                                  
CONECT   40    8   39   41                                                  
CONECT   41   40   42   89   90                                             
CONECT   42   43   41   91   47                                             
CONECT   43   42   45   44   92                                             
CONECT   44   43   93   94   95                                             
CONECT   45   43   46   96   97                                             
CONECT   46   45   47                                                       
CONECT   47   46   49   48   42                                             
CONECT   48   47   98   99  100                                             
CONECT   49   39   47                                                       
CONECT   50    9   51  101  102                                             
CONECT   51   50    5    2  103                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  224    0
END

RDKit          3D

103112  0  0  0  0  0  0  0  0999 V2000
    5.9225    0.5079    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.8733    1.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2671   -1.9666    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109   -3.1624    1.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -2.8878    2.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7602   -3.7609    3.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -3.2602    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.6069    2.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -1.4294    2.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -0.8289    2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.3170    3.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.3757    2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7094    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.0824    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.4323    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.6631    0.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.2850   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    1.5501   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.0907   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    1.3723    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    1.8611    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    3.2394    1.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1039    4.0676    2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    3.3331    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    3.1984    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    3.0951    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0672    3.7464   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    3.7594    0.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626    3.4443   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    2.3218   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    1.9481   -2.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3971    2.6573   -2.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    2.4161   -4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.3537   -4.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    0.1388   -4.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4016   -1.1784   -4.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.4458   -3.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2606   -0.3013   -1.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.5778    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -3.1731    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.4262    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -4.7490   -0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0524   -3.9337   -1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7945   -4.3703   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -4.1353   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -4.4823   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -4.4282    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4485   -5.4339    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -3.1069    1.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8165    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195   -1.3959    2.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1921    1.2665    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.5472    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3074    0.7813    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.8506    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -2.1653    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027   -1.7246    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -3.6020    4.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.5734    4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -4.8213    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.9604    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.4705    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.0523    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.2864    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    3.6857    3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    5.1137    2.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    4.0267    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    4.0765    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.3079    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    2.0347   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    4.8131   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    3.2714   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.6487   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    4.8472    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    4.1920   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    3.5221   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.7413   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741    2.4736   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233    2.3472   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.6815   -5.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1682   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.1367   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.0267   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -1.2366   -5.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.2922   -5.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.2252   -3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.2501   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454   -1.3588   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -5.2533    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -4.3462   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -5.8123   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368   -2.8683   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.2067   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -5.4327   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.7986   -3.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -4.9529   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -3.2267   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -5.1870    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -5.4320    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -6.4475    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.2707    3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.0113    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -1.1983    3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
  8  9  2  0
 13 12  1  0
 14 15  2  0
 12 10  2  0
 18 30  1  0
  8  7  1  0
  9 50  1  0
 50 51  1  0
  5  7  1  0
  5 51  1  0
 17 38  1  0
 38 37  1  0
 31 30  1  0
 40  8  1  0
 39 40  2  0
 51  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 31 37  1  0
 10  9  1  0
 39 12  1  0
 20 19  2  0
 15 17  1  0
 39 49  1  0
 37 35  1  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
 22 28  1  0
 40 41  1  0
 41 42  1  0
 47 49  1  0
 18 19  1  0
 15 16  1  0
 28 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 20 14  1  0
  5  6  1  1
 16 64  1  0
  2  1  1  0
 14 13  1  0
 51103  1  1
 10 11  1  0
 42 91  1  6
 20 21  1  0
 47 48  1  1
 11 61  1  0
 43 44  1  0
 47 42  1  0
 22 23  1  1
 19 29  1  0
 26 27  1  0
 29 28  1  0
 28 74  1  1
 22 21  1  0
 31 32  1  1
 18 17  2  0
 37 86  1  6
 35 36  1  0
 13 62  1  0
 13 63  1  0
 29 75  1  0
 29 76  1  0
 38 87  1  0
 38 88  1  0
 41 89  1  0
 41 90  1  0
 43 92  1  1
 45 96  1  0
 45 97  1  0
 50101  1  0
 50102  1  0
  2 55  1  6
  3 56  1  0
  3 57  1  0
 35 82  1  1
 34 80  1  0
 34 81  1  0
 26 70  1  6
 25 68  1  0
 25 69  1  0
  6 58  1  0
  6 59  1  0
  6 60  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₂O₁₀

Average Mass

704.8570 Da

Monoisotopic Mass

704.35605 Da

IUPAC Name

(4R,7R,8R,15R,18R,19R)-12-{[(4R,7R,8R,15R,18R,19R)-11-hydroxy-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-12-yl]methyl}-4,7,15,18-tetramethyl-3,5,14,16-tetraoxapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{15,19}]icosa-1(13),2(10),11-trien-11-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C3=C1C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O3)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]1(O2)C([H])([H])[H])C([H])([H])C1=C(O[H])C2=C(O[C@]3(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])C([H])([H])[H])C2=C1O[C@]1(OC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H52O10/c1-18-14-44-38(5)28(18)10-24-32(42)22(34-26(36(24)50-38)12-30-20(3)16-46-40(30,7)48-34)9-23-33(43)25-11-29-19(2)15-45-39(29,6)51-37(25)27-13-31-21(4)17-47-41(31,8)49-35(23)27/h18-21,28-31,42-43H,9-17H2,1-8H3/t18-,19-,20-,21-,28+,29+,30+,31+,38+,39+,40+,41+/m0/s1

InChI Key

IRTGBDDFMRCWQW-IQBFSUDCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylaria sp. #2508	JEOL database	Wu, X. Y., et al, Eur. J. Org. Chem. 2005, 4061

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
Furopyran
Ketal
Benzenoid
Pyran
Oxolane
Furan
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.01	ALOGPS
logP	7.44	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	189.53 m³·mol⁻¹	ChemAxon
Polarizability	76.24 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9709722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11534939

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, X. Y., et al. (2005). Wu, X. Y., et al, Eur. J. Org. Chem. 2005, 4061. Eur. J. Org. Chem..

Showing NP-Card for xyloketal F (NP0028869)

MOL for NP0028869 (xyloketal F)

3D MOL for NP0028869 (xyloketal F)

3D SDF for NP0028869 (xyloketal F)

3D-SDF for NP0028869 (xyloketal F)

PDB for NP0028869 (xyloketal F)

3D PDB for NP0028869 (xyloketal F)

SMILES for NP0028869 (xyloketal F)

INCHI for NP0028869 (xyloketal F)

Structure for NP0028869 (xyloketal F)

3D Structure for NP0028869 (xyloketal F)