NP-MRD: Showing NP-Card for klymollin B (NP0036370)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:33:41 UTC

Updated at

2021-06-30 00:07:59 UTC

NP-MRD ID

NP0036370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin B

Provided By

JEOL Database JEOL Logo

Description

Klymollin B belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. klymollin B is found in Klyxum molle. klymollin B was first documented in 2011 (Hsu, F. -J., et al.). Based on a literature review very few articles have been published on klymollin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121333D          

 75 77  0  0  0  0            999 V2000
    6.3037   -0.7353   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.0274   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7503   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.1995   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.4877   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2929   -0.2878    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -1.6339    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -2.6074    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -3.9384    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4154    2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.4196    1.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -0.4136    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    1.7280    2.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2592    2.6028    3.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.6970    1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019   -0.4886    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5341    2.3758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2050   -1.3793    2.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8634   -2.8596    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.8846    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.6619    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.5890    1.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0880    1.3255   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6697    1.9754   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047    3.0642   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    2.5776    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    3.5717    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    4.0215    2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    4.0389    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.9159   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3406   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.2574   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8995    0.6054   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8750    1.3721   -2.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6735    2.6794   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.4932   -3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3937   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -0.5577   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.8054   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4973   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.3636    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.9410    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -4.1527   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -4.7170    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8558    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    1.4981    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    2.4438    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.4437    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4498    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4820    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.9059    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.2911    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -3.2145    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -3.4705    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.0454    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    0.6026    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.0949    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1251   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.6711   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    3.5898   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.6354   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.8287   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    4.4639    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    4.7767    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    3.1743    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.7041   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.3387   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.4141   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.6496   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    3.2302   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    2.4998   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    3.3320   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.4650   -3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.9905   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.2962   -3.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 15 11  1  0  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  6  0  0  0
 20 18  1  0  0  0  0
 30 66  1  6  0  0  0
 18 17  1  0  0  0  0
 24 25  1  0  0  0  0
 31 30  1  0  0  0  0
 24 26  1  1  0  0  0
 15 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  1  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 32 30  1  0  0  0  0
 34 36  1  0  0  0  0
 30 24  1  0  0  0  0
 20 21  2  0  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
 26 27  1  0  0  0  0
 16 15  1  0  0  0  0
 27 29  2  0  0  0  0
 20 22  1  0  0  0  0
  4  2  1  0  0  0  0
 16 31  1  0  0  0  0
  2  1  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 15 48  1  1  0  0  0
  2  3  2  0  0  0  0
  5 33  1  0  0  0  0
  8 10  2  0  0  0  0
 32 67  1  1  0  0  0
 27 28  1  0  0  0  0
 33 32  1  0  0  0  0
 18 19  1  0  0  0  0
  6 41  1  1  0  0  0
  5 40  1  1  0  0  0
 33 68  1  6  0  0  0
 18 52  1  1  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 34 69  1  6  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 45  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    6.3037   -0.7353   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.0274   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7503   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.1995   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.4877   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2929   -0.2878    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -1.6339    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -2.6074    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -3.9384    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4154    2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.4196    1.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -0.4136    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    1.7280    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.6028    3.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.6970    1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019   -0.4886    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5341    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.3793    2.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8634   -2.8596    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.8846    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.6619    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.5890    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    1.3255   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.9754   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047    3.0642   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    2.5776    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    3.5717    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    4.0215    2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    4.0389    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.9159   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3406   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.2574   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8995    0.6054   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8750    1.3721   -2.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6735    2.6794   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.4932   -3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3937   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -0.5577   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.8054   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4973   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.3636    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.9410    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -4.1527   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -4.7170    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8558    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    1.4981    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    2.4438    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.4437    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4498    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4820    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.9059    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.2911    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -3.2145    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -3.4705    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.0454    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    0.6026    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.0949    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1251   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.6711   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    3.5898   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.6354   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.8287   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    4.4639    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    4.7767    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    3.1743    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.7041   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.3387   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.4141   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.6496   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    3.2302   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    2.4998   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    3.3320   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.4650   -3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.9905   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.2962   -3.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 15 11  1  0
  5  4  1  0
 16 17  1  0
 16 49  1  6
 20 18  1  0
 30 66  1  6
 18 17  1  0
 24 25  1  0
 31 30  1  0
 24 26  1  1
 15 32  1  0
 11 13  1  0
 11 12  1  1
  6  5  1  0
 34 35  1  0
 32 30  1  0
 34 36  1  0
 30 24  1  0
 20 21  2  0
 24 23  1  0
 13 14  1  0
 23 22  1  0
 26 27  1  0
 16 15  1  0
 27 29  2  0
 20 22  1  0
  4  2  1  0
 16 31  1  0
  2  1  1  0
 33 34  1  0
  7  8  1  0
  6 11  1  0
  8  9  1  0
 15 48  1  1
  2  3  2  0
  5 33  1  0
  8 10  2  0
 32 67  1  1
 27 28  1  0
 33 32  1  0
 18 19  1  0
  6 41  1  1
  5 40  1  1
 33 68  1  6
 18 52  1  1
 17 50  1  0
 17 51  1  0
 23 58  1  0
 23 59  1  0
 22 56  1  0
 22 57  1  0
 34 69  1  6
 25 60  1  0
 25 61  1  0
 25 62  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END


  Mrv1652306202121333D          

 75 77  0  0  0  0            999 V2000
    6.3037   -0.7353   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.0274   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7503   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.1995   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.4877   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2929   -0.2878    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -1.6339    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -2.6074    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -3.9384    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4154    2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.4196    1.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -0.4136    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    1.7280    2.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2592    2.6028    3.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.6970    1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019   -0.4886    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5341    2.3758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2050   -1.3793    2.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8634   -2.8596    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.8846    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.6619    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.5890    1.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0880    1.3255   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6697    1.9754   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047    3.0642   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    2.5776    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    3.5717    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    4.0215    2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    4.0389    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.9159   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3406   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.2574   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8995    0.6054   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8750    1.3721   -2.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6735    2.6794   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.4932   -3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3937   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -0.5577   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.8054   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4973   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.3636    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.9410    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -4.1527   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -4.7170    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8558    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    1.4981    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    2.4438    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.4437    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4498    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4820    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.9059    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.2911    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -3.2145    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -3.4705    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.0454    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    0.6026    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.0949    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1251   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.6711   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    3.5898   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.6354   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.8287   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    4.4639    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    4.7767    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    3.1743    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.7041   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.3387   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.4141   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.6496   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    3.2302   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    2.4998   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    3.3320   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.4650   -3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.9905   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.2962   -3.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 15 11  1  0  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  6  0  0  0
 20 18  1  0  0  0  0
 30 66  1  6  0  0  0
 18 17  1  0  0  0  0
 24 25  1  0  0  0  0
 31 30  1  0  0  0  0
 24 26  1  1  0  0  0
 15 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  1  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 32 30  1  0  0  0  0
 34 36  1  0  0  0  0
 30 24  1  0  0  0  0
 20 21  2  0  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
 26 27  1  0  0  0  0
 16 15  1  0  0  0  0
 27 29  2  0  0  0  0
 20 22  1  0  0  0  0
  4  2  1  0  0  0  0
 16 31  1  0  0  0  0
  2  1  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 15 48  1  1  0  0  0
  2  3  2  0  0  0  0
  5 33  1  0  0  0  0
  8 10  2  0  0  0  0
 32 67  1  1  0  0  0
 27 28  1  0  0  0  0
 33 32  1  0  0  0  0
 18 19  1  0  0  0  0
  6 41  1  1  0  0  0
  5 40  1  1  0  0  0
 33 68  1  6  0  0  0
 18 52  1  1  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 34 69  1  6  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 45  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
OMJLKRAICPGFIA-CTRDELQLSA-N

> <FORMULA>
C26H39ClO9

> <MOLECULAR_WEIGHT>
531.04

> <EXACT_MASS>
530.2282605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.908854848314185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5S,6R,7R,8R,9R,13S)-5,9-bis(acetyloxy)-3-(chloromethyl)-3-hydroxy-9,13-dimethyl-12-oxo-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.071978224999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.34426253676582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.72106537856705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7956055420577153

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
127.99980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5S,6R,7R,8R,9R,13S)-5,9-bis(acetyloxy)-3-(chloromethyl)-3-hydroxy-6-isopropyl-9,13-dimethyl-12-oxo-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
    6.3037   -0.7353   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.0274   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7503   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.1995   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.4877   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2929   -0.2878    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -1.6339    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -2.6074    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -3.9384    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4154    2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.4196    1.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -0.4136    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    1.7280    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.6028    3.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.6970    1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019   -0.4886    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5341    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.3793    2.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8634   -2.8596    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.8846    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.6619    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.5890    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    1.3255   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.9754   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047    3.0642   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    2.5776    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    3.5717    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    4.0215    2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    4.0389    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.9159   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3406   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.2574   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8995    0.6054   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8750    1.3721   -2.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6735    2.6794   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.4932   -3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3937   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -0.5577   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.8054   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4973   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.3636    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.9410    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -4.1527   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -4.7170    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8558    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    1.4981    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    2.4438    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.4437    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4498    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4820    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.9059    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.2911    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -3.2145    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -3.4705    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.0454    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    0.6026    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.0949    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1251   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.6711   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    3.5898   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.6354   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.8287   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    4.4639    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    4.7767    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    3.1743    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.7041   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.3387   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.4141   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.6496   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    3.2302   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    2.4998   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    3.3320   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.4650   -3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.9905   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.2962   -3.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 15 11  1  0
  5  4  1  0
 16 17  1  0
 16 49  1  6
 20 18  1  0
 30 66  1  6
 18 17  1  0
 24 25  1  0
 31 30  1  0
 24 26  1  1
 15 32  1  0
 11 13  1  0
 11 12  1  1
  6  5  1  0
 34 35  1  0
 32 30  1  0
 34 36  1  0
 30 24  1  0
 20 21  2  0
 24 23  1  0
 13 14  1  0
 23 22  1  0
 26 27  1  0
 16 15  1  0
 27 29  2  0
 20 22  1  0
  4  2  1  0
 16 31  1  0
  2  1  1  0
 33 34  1  0
  7  8  1  0
  6 11  1  0
  8  9  1  0
 15 48  1  1
  2  3  2  0
  5 33  1  0
  8 10  2  0
 32 67  1  1
 27 28  1  0
 33 32  1  0
 18 19  1  0
  6 41  1  1
  5 40  1  1
 33 68  1  6
 18 52  1  1
 17 50  1  0
 17 51  1  0
 23 58  1  0
 23 59  1  0
 22 56  1  0
 22 57  1  0
 34 69  1  6
 25 60  1  0
 25 61  1  0
 25 62  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.304  -0.735  -2.434  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.516   0.027  -1.415  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.999   0.750  -0.556  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.184  -0.200  -1.582  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.314   0.488  -0.657  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.293  -0.288   0.678  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.831  -1.634   0.397  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.265  -2.607   1.242  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.721  -3.938   0.827  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.980  -2.415   2.217  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.390   0.420   1.727  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.239  -0.414   2.892  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.105   1.728   2.179  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       2.259   2.603   3.493  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       0.979   0.697   1.164  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.002  -0.489   1.151  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.928  -0.534   2.376  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.205  -1.379   2.192  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.863  -2.860   2.011  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.128  -0.885   1.062  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.630  -1.662   0.244  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.503   0.589   1.028  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.088   1.325  -0.256  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.670   1.975  -0.285  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.605   3.064  -1.381  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.324   2.578   0.992  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.072   3.572   1.540  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.445   4.021   2.825  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.100   4.039   1.077  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.563   0.916  -0.653  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.806  -0.341  -0.018  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.896   1.257  -0.266  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.900   0.605  -1.275  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.875   1.372  -2.648  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.674   2.679  -2.654  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.311   0.493  -3.826  0.00  0.00           C+0
HETATM   37  H   UNK     0       6.039  -0.394  -3.438  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.371  -0.558  -2.275  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.109  -1.805  -2.328  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.705   1.497  -0.493  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.318  -0.364   1.061  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.633  -3.941   0.927  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.013  -4.153  -0.205  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.137  -4.717   1.472  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.093  -0.856   3.084  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.100   1.498   2.574  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.213   2.444   1.361  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.532   1.444   1.825  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.510  -1.450   1.056  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.232   0.482   2.647  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.365  -0.906   3.240  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.796  -1.291   3.114  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.216  -3.215   2.820  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.773  -3.470   2.021  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.357  -3.045   1.058  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.600   0.603   1.092  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.166   1.095   1.934  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.828   2.125  -0.395  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.206   0.671  -1.129  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.644   3.590  -1.357  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.744   2.635  -2.379  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.376   3.829  -1.250  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.467   4.464   2.623  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.082   4.777   3.294  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.352   3.174   3.509  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.662   0.704  -1.723  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.068   2.339  -0.253  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.547  -0.414  -1.487  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.837   1.650  -2.865  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.492   3.230  -3.584  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.751   2.500  -2.590  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.382   3.332  -1.826  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.782  -0.465  -3.820  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.077   0.991  -4.774  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.386   0.296  -3.827  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   33   40                                             
CONECT    6    7    5   11   41                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   42   43   44                                             
CONECT   10    8                                                            
CONECT   11   15   13   12    6                                             
CONECT   12   11   45                                                       
CONECT   13   11   14   46   47                                             
CONECT   14   13                                                            
CONECT   15   11   32   16   48                                             
CONECT   16   17   49   15   31                                             
CONECT   17   16   18   50   51                                             
CONECT   18   20   17   19   52                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   23   20   56   57                                             
CONECT   23   24   22   58   59                                             
CONECT   24   25   26   30   23                                             
CONECT   25   24   60   61   62                                             
CONECT   26   24   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   63   64   65                                             
CONECT   29   27                                                            
CONECT   30   66   31   32   24                                             
CONECT   31   30   16                                                       
CONECT   32   15   30   67   33                                             
CONECT   33   34    5   32   68                                             
CONECT   34   35   36   33   69                                             
CONECT   35   34   70   71   72                                             
CONECT   36   34   73   74   75                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
    6.3037   -0.7353   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.0274   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7503   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.1995   -1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.4877   -0.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2929   -0.2878    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -1.6339    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -2.6074    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -3.9384    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.4154    2.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.4196    1.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2391   -0.4136    2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    1.7280    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    2.6028    3.4926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.6970    1.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019   -0.4886    1.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9283   -0.5341    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.3793    2.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8634   -2.8596    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.8846    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -1.6619    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.5890    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    1.3255   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    1.9754   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047    3.0642   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    2.5776    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718    3.5717    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    4.0215    2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    4.0389    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.9159   -0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.3406   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    1.2574   -0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8995    0.6054   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8750    1.3721   -2.6479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6735    2.6794   -2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.4932   -3.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.3937   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -0.5577   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093   -1.8054   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    1.4973   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -0.3636    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.9410    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -4.1527   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -4.7170    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -0.8558    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    1.4981    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    2.4438    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.4437    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4498    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.4820    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.9059    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.2911    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -3.2145    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -3.4705    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -3.0454    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    0.6026    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.0949    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    2.1251   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.6711   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    3.5898   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    2.6354   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.8287   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    4.4639    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    4.7767    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    3.1743    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    0.7041   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.3387   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -0.4141   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.6496   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    3.2302   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    2.4998   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    3.3320   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.4650   -3.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.9905   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.2962   -3.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 15 11  1  0
  5  4  1  0
 16 17  1  0
 16 49  1  6
 20 18  1  0
 30 66  1  6
 18 17  1  0
 24 25  1  0
 31 30  1  0
 24 26  1  1
 15 32  1  0
 11 13  1  0
 11 12  1  1
  6  5  1  0
 34 35  1  0
 32 30  1  0
 34 36  1  0
 30 24  1  0
 20 21  2  0
 24 23  1  0
 13 14  1  0
 23 22  1  0
 26 27  1  0
 16 15  1  0
 27 29  2  0
 20 22  1  0
  4  2  1  0
 16 31  1  0
  2  1  1  0
 33 34  1  0
  7  8  1  0
  6 11  1  0
  8  9  1  0
 15 48  1  1
  2  3  2  0
  5 33  1  0
  8 10  2  0
 32 67  1  1
 27 28  1  0
 33 32  1  0
 18 19  1  0
  6 41  1  1
  5 40  1  1
 33 68  1  6
 18 52  1  1
 17 50  1  0
 17 51  1  0
 23 58  1  0
 23 59  1  0
 22 56  1  0
 22 57  1  0
 34 69  1  6
 25 60  1  0
 25 61  1  0
 25 62  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₉ClO₉

Average Mass

531.0400 Da

Monoisotopic Mass

530.22826 Da

IUPAC Name

(1R,2S,3R,4S,5S,6R,7R,8R,9R,13S)-5,9-bis(acetyloxy)-3-(chloromethyl)-3-hydroxy-9,13-dimethyl-12-oxo-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

Traditional Name

(1R,2S,3R,4S,5S,6R,7R,8R,9R,13S)-5,9-bis(acetyloxy)-3-(chloromethyl)-3-hydroxy-6-isopropyl-9,13-dimethyl-12-oxo-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1

InChI Key

OMJLKRAICPGFIA-CTRDELQLSA-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
Klyxum molle	JEOL database	Hsu, F. -J., et al, J. Nat. Prod. 74, 2467 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Tricarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Chlorohydrin
Halohydrin
Ketone
Cyclic ketone
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organohalogen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organochloride
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:68952 )
organochlorine compound (CHEBI:68952 )
acetate ester (CHEBI:68952 )
oxacycle (CHEBI:68952 )
macrocycle (CHEBI:68952 )
eunicellin diterpenoid (CHEBI:68952 )

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	2.56	ALOGPS
logP	2.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128 m³·mol⁻¹	ChemAxon
Polarizability	53.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

27025797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68952

Good Scents ID

Not Available

References

General References

Hsu, F. -J., et al. (2011). Hsu, F. -J., et al, J. Nat. Prod. 74, 2467 (2011). J. Nat. Prod..

Showing NP-Card for klymollin B (NP0036370)

MOL for NP0036370 (klymollin B)

3D MOL for NP0036370 (klymollin B)

3D SDF for NP0036370 (klymollin B)

3D-SDF for NP0036370 (klymollin B)

PDB for NP0036370 (klymollin B)

3D PDB for NP0036370 (klymollin B)

SMILES for NP0036370 (klymollin B)

INCHI for NP0036370 (klymollin B)

Structure for NP0036370 (klymollin B)

3D Structure for NP0036370 (klymollin B)