NP-MRD: Showing NP-Card for UK-78614 (NP0006085)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:09:24 UTC

Updated at

2021-07-15 16:53:48 UTC

NP-MRD ID

NP0006085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

UK-78614

Provided By

NPAtlas

Description

UK-78614 belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. UK-78614 is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on UK-78614.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

106110  0  0  0  0            999 V2000
   -5.7067    2.9496   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.8336   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    1.5782   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.4427   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    0.4726   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8492    0.9153    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.0240    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8749    0.2216    1.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0418    1.4655    1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6635    2.4463    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8210    1.7526   -1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4536    1.9126   -1.8745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5633    3.2278   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    3.9278   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    4.9871   -3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    3.6206   -1.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3831    4.8467   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6734   -1.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4504    3.3109   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.5817   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.7721   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.4302   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.4974   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -1.8321   -1.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8844   -2.6177   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.8191    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0922   -2.4690    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610   -3.7183    2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -3.8782    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -2.7091    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -3.9699    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.7259    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.4077    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3447    0.5906    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.5914    2.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3440    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.4580    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8319    0.5808    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.3907   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4056    0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907   -1.8811   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.6769    0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -2.1798    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -3.4622    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -4.1645    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -4.0082    3.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3751   -3.1984    4.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.4325    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.5560    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8382   -1.0668   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    3.6350   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    2.5994   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    3.4970   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.2251   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    2.1567    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    2.4111   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    3.5203   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0932   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.7135    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.2303    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    2.0137    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    3.3104    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.8544    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.1845   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.6879   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.1358   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.6601   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    5.4486   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8395   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    4.6494   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3440   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    5.3117   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.6844   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    2.9725   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.4096   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.0312   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    3.1847   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.1988   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    0.2056   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -1.8846   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -2.2235   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -1.6393    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.9312    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.7843    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -4.8998    3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -3.1858    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.7974    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -4.2200    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.9885    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.8923    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.1471   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.3591    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0120    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4242   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -2.5097   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -3.9327    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.7806    5.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -2.1845    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -3.1298    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -6.0115    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -5.5124    3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -5.8660    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.0259    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.1125    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -0.5076   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -2.1072   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  1  0  0  0
 11 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49  5  1  0  0  0  0
 39  7  1  0  0  0  0
 36  9  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  1  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  6  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  1  0  0  0
 17 72  1  0  0  0  0
 18 73  1  6  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 26 82  1  1  0  0  0
 27 83  1  1  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 91  1  6  0  0  0
 38 92  1  0  0  0  0
 40 93  1  1  0  0  0
 41 94  1  0  0  0  0
 42 95  1  6  0  0  0
 46 96  1  1  0  0  0
 47 97  1  0  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 48100  1  0  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 49103  1  1  0  0  0
 50104  1  0  0  0  0
 50105  1  0  0  0  0
 50106  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -5.7067    2.9496   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.8336   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    1.5782   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.4427   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    0.4726   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8492    0.9153    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.0240    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8749    0.2216    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    1.4655    1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6635    2.4463    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.7526   -1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4536    1.9126   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    3.2278   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    3.9278   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    4.9871   -3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    3.6206   -1.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3831    4.8467   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6734   -1.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4504    3.3109   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.5817   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.7721   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.4302   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.4974   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -1.8321   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.6177   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.8191    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0922   -2.4690    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610   -3.7183    2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -3.8782    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -2.7091    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -3.9699    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.7259    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.4077    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3447    0.5906    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.5914    2.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3440    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.4580    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8319    0.5808    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.3907   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4056    0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907   -1.8811   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.6769    0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -2.1798    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -3.4622    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -4.1645    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -4.0082    3.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3751   -3.1984    4.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.4325    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.5560    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8382   -1.0668   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    3.6350   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    2.5994   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    3.4970   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.2251   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    2.1567    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    2.4111   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    3.5203   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0932   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.7135    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.2303    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    2.0137    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    3.3104    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.8544    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.1845   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.6879   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.1358   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.6601   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    5.4486   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8395   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    4.6494   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3440   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    5.3117   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.6844   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    2.9725   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.4096   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.0312   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    3.1847   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.1988   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    0.2056   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -1.8846   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -2.2235   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -1.6393    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.9312    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.7843    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -4.8998    3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -3.1858    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.7974    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -4.2200    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.9885    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.8923    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.1471   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.3591    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0120    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4242   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -2.5097   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -3.9327    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.7806    5.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -2.1845    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -3.1298    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -6.0115    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -5.5124    3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -5.8660    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.0259    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.1125    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -0.5076   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -2.1072   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  1
 11 39  1  0
  7 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 42 49  1  0
 49 50  1  0
 49  5  1  0
 39  7  1  0
 36  9  1  0
 37 23  1  0
 37 26  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  6
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 24 80  1  0
 24 81  1  0
 26 82  1  1
 27 83  1  1
 29 84  1  0
 29 85  1  0
 29 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  6
 38 92  1  0
 40 93  1  1
 41 94  1  0
 42 95  1  6
 46 96  1  1
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 49103  1  1
 50104  1  0
 50105  1  0
 50106  1  0
M  END


  Mrv1652307012119033D          

106110  0  0  0  0            999 V2000
   -5.7067    2.9496   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.8336   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    1.5782   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.4427   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    0.4726   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8492    0.9153    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.0240    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8749    0.2216    1.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0418    1.4655    1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6635    2.4463    0.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8210    1.7526   -1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4536    1.9126   -1.8745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5633    3.2278   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    3.9278   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    4.9871   -3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    3.6206   -1.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3831    4.8467   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6734   -1.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4504    3.3109   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.5817   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.7721   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.4302   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.4974   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -1.8321   -1.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8844   -2.6177   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.8191    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0922   -2.4690    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610   -3.7183    2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -3.8782    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -2.7091    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -3.9699    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.7259    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.4077    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3447    0.5906    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.5914    2.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3440    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.4580    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8319    0.5808    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.3907   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4056    0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907   -1.8811   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.6769    0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -2.1798    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -3.4622    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -4.1645    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -4.0082    3.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3751   -3.1984    4.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.4325    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.5560    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8382   -1.0668   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    3.6350   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    2.5994   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    3.4970   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.2251   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    2.1567    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    2.4111   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    3.5203   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0932   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.7135    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.2303    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    2.0137    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    3.3104    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.8544    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.1845   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.6879   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.1358   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.6601   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    5.4486   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8395   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    4.6494   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3440   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    5.3117   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.6844   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    2.9725   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.4096   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.0312   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    3.1847   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.1988   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    0.2056   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -1.8846   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -2.2235   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -1.6393    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.9312    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.7843    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -4.8998    3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -3.1858    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.7974    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -4.2200    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.9885    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.8923    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.1471   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.3591    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0120    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4242   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -2.5097   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -3.9327    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.7806    5.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -2.1845    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -3.1298    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -6.0115    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -5.5124    3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -5.8660    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.0259    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.1125    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -0.5076   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -2.1072   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  1  0  0  0
 11 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49  5  1  0  0  0  0
 39  7  1  0  0  0  0
 36  9  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  1  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  6  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  1  0  0  0
 17 72  1  0  0  0  0
 18 73  1  6  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 26 82  1  1  0  0  0
 27 83  1  1  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 91  1  6  0  0  0
 38 92  1  0  0  0  0
 40 93  1  1  0  0  0
 41 94  1  0  0  0  0
 42 95  1  6  0  0  0
 46 96  1  1  0  0  0
 47 97  1  0  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 48100  1  0  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 49103  1  1  0  0  0
 50104  1  0  0  0  0
 50105  1  0  0  0  0
 50106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]11O[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)[C@]3([H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]4([H])OC([H])([H])\C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C2([H])[H])C([H])([H])[H])[C@@]34O[H])C1([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O11/c1-10-21(4)31-25(8)33(48-36(42)20(2)3)34(41)38(50-31)18-28-17-27(49-38)15-14-23(6)30(40)22(5)12-11-13-26-19-46-35-32(45-9)24(7)16-29(37(43)47-28)39(26,35)44/h10-14,16,20,22,25,27-35,40-41,44H,15,17-19H2,1-9H3/b12-11-,21-10+,23-14-,26-13-/t22-,25+,27+,28-,29-,30+,31+,32+,33-,34+,35+,38-,39+/m0/s1

> <INCHI_KEY>
ZMBSWZIZXBSIIK-OIRQPIJTSA-N

> <FORMULA>
C39H56O11

> <MOLECULAR_WEIGHT>
700.866

> <EXACT_MASS>
700.382262623

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.08035713295108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,3R,4S,4'S,5R,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-3,12',24'-trihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.306667147333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.773342718785468

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113572973538535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1080162116026102

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
188.49830000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3R,4S,4'S,5R,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-3,12',24'-trihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -5.7067    2.9496   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.8336   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    1.5782   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.4427   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    0.4726   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8492    0.9153    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.0240    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8749    0.2216    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    1.4655    1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6635    2.4463    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.7526   -1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4536    1.9126   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    3.2278   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    3.9278   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    4.9871   -3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    3.6206   -1.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3831    4.8467   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6734   -1.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4504    3.3109   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.5817   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.7721   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.4302   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.4974   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -1.8321   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.6177   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.8191    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0922   -2.4690    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610   -3.7183    2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -3.8782    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -2.7091    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -3.9699    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.7259    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.4077    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3447    0.5906    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.5914    2.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3440    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.4580    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8319    0.5808    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.3907   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4056    0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907   -1.8811   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.6769    0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -2.1798    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -3.4622    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -4.1645    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -4.0082    3.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3751   -3.1984    4.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.4325    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.5560    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8382   -1.0668   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    3.6350   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    2.5994   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    3.4970   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.2251   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    2.1567    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    2.4111   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    3.5203   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0932   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.7135    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.2303    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    2.0137    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    3.3104    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.8544    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.1845   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.6879   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.1358   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.6601   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    5.4486   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8395   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    4.6494   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3440   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    5.3117   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.6844   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    2.9725   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.4096   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.0312   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    3.1847   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.1988   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    0.2056   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -1.8846   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -2.2235   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -1.6393    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.9312    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.7843    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -4.8998    3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -3.1858    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.7974    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -4.2200    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.9885    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.8923    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.1471   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.3591    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0120    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4242   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -2.5097   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -3.9327    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.7806    5.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -2.1845    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -3.1298    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -6.0115    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -5.5124    3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -5.8660    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.0259    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.1125    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -0.5076   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -2.1072   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  1
 11 39  1  0
  7 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 42 49  1  0
 49 50  1  0
 49  5  1  0
 39  7  1  0
 36  9  1  0
 37 23  1  0
 37 26  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  6
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 24 80  1  0
 24 81  1  0
 26 82  1  1
 27 83  1  1
 29 84  1  0
 29 85  1  0
 29 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  6
 38 92  1  0
 40 93  1  1
 41 94  1  0
 42 95  1  6
 46 96  1  1
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 49103  1  1
 50104  1  0
 50105  1  0
 50106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.707   2.950  -2.911  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.865   1.834  -2.392  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.706   1.578  -1.105  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.398   2.443  -0.119  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.871   0.473  -0.649  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.849   0.915   0.230  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.784   0.024   0.180  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.875   0.222   1.378  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.042   1.466   1.286  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.664   2.446   0.270  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.821   1.753  -1.055  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.454   1.913  -1.875  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.563   3.228  -2.543  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.699   3.928  -2.549  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.837   4.987  -3.589  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.720   3.621  -1.544  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.383   4.847  -1.273  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.778   2.673  -1.993  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.450   3.311  -3.219  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.802   2.582  -0.900  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.842   1.772  -1.017  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.765   0.430  -1.538  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.021  -0.497  -1.010  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.594  -1.832  -1.474  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.884  -2.618  -0.359  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.917  -1.819   0.773  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.092  -2.469   1.839  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.661  -3.718   2.093  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.999  -3.878   3.433  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.750  -2.709   1.239  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.999  -3.970   1.404  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.226  -1.726   0.526  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874  -0.408   0.283  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.345   0.591   1.275  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.062   0.591   2.341  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.286   1.344   1.042  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.387  -0.458   0.338  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.832   0.581   1.107  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.032   0.391  -0.935  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.212  -1.406   0.100  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.891  -1.881  -1.174  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.650  -1.677   0.454  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.786  -2.180   1.769  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.223  -3.462   2.013  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.494  -4.165   1.010  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.373  -4.008   3.402  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.375  -3.198   4.195  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.851  -5.433   3.313  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.606  -0.556   0.175  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.838  -1.067  -0.494  0.00  0.00           C+0
HETATM   51  H   UNK     0      -6.020   3.635  -2.096  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.605   2.599  -3.427  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.087   3.497  -3.677  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.375   1.225  -3.174  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.160   2.157   0.922  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.504   2.411  -0.278  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.106   3.520  -0.234  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.389  -0.093  -1.489  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.289  -0.714   1.488  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.553   0.230   2.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.223   2.014   2.267  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.030   3.310   0.249  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.623   2.854   0.662  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.651   2.184  -1.639  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.345   1.688  -1.253  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.413   1.136  -2.660  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.285   3.660  -3.050  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.829   5.449  -3.787  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.420   5.840  -3.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.258   4.649  -4.533  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.287   3.344  -0.544  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.005   5.312  -0.505  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.444   1.684  -2.321  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.905   2.973  -4.109  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.337   4.410  -3.146  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.535   3.031  -3.244  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.669   3.185  -0.030  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.806   2.199  -0.692  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.416   0.206  -2.426  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.544  -1.885  -1.785  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.198  -2.224  -2.316  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.929  -1.639   1.179  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.062  -1.931   2.790  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.106  -3.784   4.073  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.419  -4.900   3.535  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.819  -3.186   3.743  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.761  -4.797   1.486  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.372  -4.220   0.524  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.439  -3.989   2.357  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.231  -1.892   0.073  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.628  -0.147  -0.764  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.570   0.359   1.707  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.599  -2.012   0.805  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.083  -2.424  -1.183  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.962  -2.510  -0.216  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.382  -3.933   3.892  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.629  -3.781   5.109  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.031  -2.184   4.427  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.341  -3.130   3.623  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.392  -6.011   4.134  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.956  -5.512   3.293  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.482  -5.866   2.371  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.932  -0.026   1.094  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.728  -1.113   0.160  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.057  -0.508  -1.448  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.642  -2.107  -0.823  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   55   56   57                                             
CONECT    5    3    6   49   58                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   40   39                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   36   61                                             
CONECT   10    9   11   62   63                                             
CONECT   11   10   12   39   64                                             
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   67                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   68   69   70                                             
CONECT   16   14   17   18   71                                             
CONECT   17   16   72                                                       
CONECT   18   16   19   20   73                                             
CONECT   19   18   74   75   76                                             
CONECT   20   18   21   77                                                  
CONECT   21   20   22   78                                                  
CONECT   22   21   23   79                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   80   81                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   37   82                                             
CONECT   27   26   28   30   83                                             
CONECT   28   27   29                                                       
CONECT   29   28   84   85   86                                             
CONECT   30   27   31   32                                                  
CONECT   31   30   87   88   89                                             
CONECT   32   30   33   90                                                  
CONECT   33   32   34   37   91                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    9                                                       
CONECT   37   33   38   23   26                                             
CONECT   38   37   92                                                       
CONECT   39   11    7                                                       
CONECT   40    7   41   42   93                                             
CONECT   41   40   94                                                       
CONECT   42   40   43   49   95                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   96                                             
CONECT   47   46   97   98   99                                             
CONECT   48   46  100  101  102                                             
CONECT   49   42   50    5  103                                             
CONECT   50   49  104  105  106                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  220    0
END

RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
   -5.7067    2.9496   -2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.8336   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    1.5782   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    2.4427   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    0.4726   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8492    0.9153    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.0240    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8749    0.2216    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    1.4655    1.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6635    2.4463    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.7526   -1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4536    1.9126   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    3.2278   -2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    3.9278   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    4.9871   -3.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    3.6206   -1.5440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3831    4.8467   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    2.6734   -1.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4504    3.3109   -3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.5817   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.7721   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.4302   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -0.4974   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -1.8321   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.6177   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -1.8191    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0922   -2.4690    1.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6610   -3.7183    2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -3.8782    3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -2.7091    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -3.9699    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.7259    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -0.4077    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3447    0.5906    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617    0.5914    2.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.3440    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.4580    0.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8319    0.5808    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.3907   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4056    0.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907   -1.8811   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -1.6769    0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -2.1798    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -3.4622    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -4.1645    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -4.0082    3.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3751   -3.1984    4.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -5.4325    3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.5560    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8382   -1.0668   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    3.6350   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049    2.5994   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0873    3.4970   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    1.2251   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    2.1567    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    2.4111   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    3.5203   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.0932   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.7135    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.2303    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226    2.0137    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    3.3104    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.8544    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.1845   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    1.6879   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    1.1358   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.6601   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    5.4486   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8395   -3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    4.6494   -4.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.3440   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    5.3117   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.6844   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048    2.9725   -4.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.4096   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.0312   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    3.1847   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.1988   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    0.2056   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -1.8846   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -2.2235   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -1.6393    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.9312    2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -3.7843    4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -4.8998    3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -3.1858    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.7974    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -4.2200    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.9885    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.8923    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -0.1471   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.3591    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.0120    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -2.4242   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -2.5097   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -3.9327    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -3.7806    5.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308   -2.1845    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415   -3.1298    3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -6.0115    4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560   -5.5124    3.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -5.8660    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9322   -0.0259    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.1125    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570   -0.5076   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -2.1072   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  1
 11 39  1  0
  7 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 42 49  1  0
 49 50  1  0
 49  5  1  0
 39  7  1  0
 36  9  1  0
 37 23  1  0
 37 26  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 18 73  1  6
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 24 80  1  0
 24 81  1  0
 26 82  1  1
 27 83  1  1
 29 84  1  0
 29 85  1  0
 29 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  6
 38 92  1  0
 40 93  1  1
 41 94  1  0
 42 95  1  6
 46 96  1  1
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 49103  1  1
 50104  1  0
 50105  1  0
 50106  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,2S,3R,4S,4's,5R,6S,8'r,10'z,12'r,13's,14'z,20'r,21'r,24's)-6-[(2E)-But-2-en-2-yl]-3,12',24'-trihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₉H₅₆O₁₁

Average Mass

700.8660 Da

Monoisotopic Mass

700.38226 Da

IUPAC Name

(1'R,2S,3R,4S,4'S,5R,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-3,12',24'-trihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-4-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H]2OC\C3=C\C=C/[C@H](C)[C@@H](O)\C(C)=C/C[C@@H]4C[C@@H](C[C@]5(O4)O[C@@H]([C@@H](C)[C@H](OC(=O)C(C)C)[C@H]5O)C(\C)=C\C)OC(=O)[C@H](C=C1C)[C@@]23O

InChI Identifier

InChI=1S/C39H56O11/c1-10-21(4)31-25(8)33(48-36(42)20(2)3)34(41)38(50-31)18-28-17-27(49-38)15-14-23(6)30(40)22(5)12-11-13-26-19-46-35-32(45-9)24(7)16-29(37(43)47-28)39(26,35)44/h10-14,16,20,22,25,27-35,40-41,44H,15,17-19H2,1-9H3/b12-11-,21-10+,23-14-,26-13-/t22-,25+,27+,28-,29-,30+,31+,32+,33-,34+,35+,38-,39+/m0/s1

InChI Key

ZMBSWZIZXBSIIK-OIRQPIJTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	NPAtlas	1624368

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Ketal
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.8	ALOGPS
logP	4.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	188.5 m³·mol⁻¹	ChemAxon
Polarizability	75.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003070

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for UK-78614 (NP0006085)

MOL for NP0006085 (UK-78614)

3D MOL for NP0006085 (UK-78614)

3D SDF for NP0006085 (UK-78614)

3D-SDF for NP0006085 (UK-78614)

PDB for NP0006085 (UK-78614)

3D PDB for NP0006085 (UK-78614)

SMILES for NP0006085 (UK-78614)

INCHI for NP0006085 (UK-78614)

Structure for NP0006085 (UK-78614)

3D Structure for NP0006085 (UK-78614)