NP-MRD: Showing NP-Card for Irpeksolactin I (NP0019359)

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Record Information

Version

2.0

Created at

2021-01-06 04:53:45 UTC

Updated at

2021-07-15 17:30:45 UTC

NP-MRD ID

NP0019359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Irpeksolactin I

Provided By

NPAtlas

Description

Irpeksolactin I is found in Irpex lacteus. Based on a literature review very few articles have been published on (2R)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]-5-hydroxy-6-methoxy-6-methylheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107473D          

 87 90  0  0  0  0            999 V2000
   -9.6857   -0.1775    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4312    0.3645    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.3376   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7255   -0.4332   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371   -1.7329    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3745   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9994    0.3530    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -0.3418   -0.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7244    0.4869   -0.2343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4053   -0.1206   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4938   -0.1939   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    0.6848   -2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.2653   -2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7118   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3568    0.7514    1.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497    1.9584    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.7496    1.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8702    0.9707    0.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8150    2.4090    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.5606    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.8040    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3997    1.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9831    0.4742    0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4518    0.5063    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9488    1.8465   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    0.5262    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492   -0.6055   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8560   -1.4347    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4181   -1.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0170   -0.7350   -1.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2714   -0.5686   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1815   -1.9019    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.1256   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.3390   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.0984   -1.7672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1017    0.0627   -0.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0354   -1.3312    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2741   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3873    0.5981    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564   -1.0726    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -0.8555   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.5526   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -1.1794   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -2.2412    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -1.7251    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.3569   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.4130   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    1.0715    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.3509   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.4827   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.5816    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    1.5020   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.1672   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.2521   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.7184   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -0.0563    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.4932    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.6101    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.1497    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    2.9333    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.8931    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.6104   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.3082    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.5940    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.1744    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4654    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    1.6583   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.5824   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    2.2367    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.1815    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    1.5621    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.2367    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896   -0.1726   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.6490    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -2.4011   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -1.6450   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    0.2426   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -1.4269   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.6609   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.9077    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -2.1599    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.8452   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.6094   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    1.0796   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -1.3923    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.7703    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.9747   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 14  1  0  0  0  0
 36 18  1  0  0  0  0
 33 20  1  0  0  0  0
 31 23  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  1  0  0  0
 13 54  1  0  0  0  0
 14 55  1  6  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  6  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.6857   -0.1775    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4312    0.3645    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.3376   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7255   -0.4332   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371   -1.7329    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3745   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9994    0.3530    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -0.3418   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    0.4869   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.1206   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4938   -0.1939   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    0.6848   -2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.2653   -2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7118   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3568    0.7514    1.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497    1.9584    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.7496    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.9707    0.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8150    2.4090    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.5606    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.8040    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3997    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.4742    0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4518    0.5063    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9488    1.8465   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    0.5262    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492   -0.6055   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8560   -1.4347    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4181   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.7350   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -0.5686   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1815   -1.9019    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.1256   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.3390   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.0984   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.0627   -0.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0354   -1.3312    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2741   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3873    0.5981    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564   -1.0726    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -0.8555   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.5526   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -1.1794   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -2.2412    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -1.7251    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.3569   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.4130   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    1.0715    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.3509   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.4827   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.5816    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    1.5020   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.1672   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.2521   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.7184   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -0.0563    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.4932    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.6101    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.1497    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    2.9333    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.8931    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.6104   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.3082    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.5940    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.1744    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4654    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    1.6583   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.5824   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    2.2367    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.1815    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    1.5621    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.2367    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896   -0.1726   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.6490    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -2.4011   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -1.6450   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    0.2426   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -1.4269   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.6609   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.9077    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -2.1599    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.8452   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.6094   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    1.0796   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -1.3923    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.7703    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.9747   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
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 36 37  1  1
 36 14  1  0
 36 18  1  0
 33 20  1  0
 31 23  1  0
  1 38  1  0
  1 39  1  0
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  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
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  6 47  1  6
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  1
 13 54  1  0
 14 55  1  6
 15 56  1  1
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
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 22 65  1  0
 23 66  1  6
 25 67  1  0
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 32 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END


  Mrv1652307042107473D          

 87 90  0  0  0  0            999 V2000
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   -8.4312    0.3645    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.3376   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7255   -0.4332   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371   -1.7329    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3745   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9173   -0.3418   -0.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7244    0.4869   -0.2343 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4938   -0.1939   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1573   -1.2653   -2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8560   -1.4347    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4181   -1.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0170   -0.7350   -1.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2714   -0.5686   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1815   -1.9019    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.1256   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0992   -1.7251    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 14  1  0  0  0  0
 36 18  1  0  0  0  0
 33 20  1  0  0  0  0
 31 23  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
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  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  1  0  0  0
 13 54  1  0  0  0  0
 14 55  1  6  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 21 63  1  0  0  0  0
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 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  6  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O6/c1-27(2)22-11-10-20-19(29(22,5)15-14-23(27)33)13-16-30(6)25(21(32)17-31(20,30)7)18(26(35)36)9-12-24(34)28(3,4)37-8/h10,13,18,21-25,32-34H,9,11-12,14-17H2,1-8H3,(H,35,36)/t18-,21-,22+,23+,24+,25+,29-,30-,31+/m1/s1

> <INCHI_KEY>
WHISHYNXGOUKGT-UTOUSUKXSA-N

> <FORMULA>
C31H50O6

> <MOLECULAR_WEIGHT>
518.735

> <EXACT_MASS>
518.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.60339847731894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-6-methoxy-6-methylheptanoic acid

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
3.474399177333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.960104426090517

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5967610243850725

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7783602879253707

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
146.0439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-6-methoxy-6-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -9.6857   -0.1775    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4312    0.3645    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.3376   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7255   -0.4332   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371   -1.7329    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3745   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9994    0.3530    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -0.3418   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    0.4869   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.1206   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4938   -0.1939   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    0.6848   -2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.2653   -2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7118   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3568    0.7514    1.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497    1.9584    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.7496    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.9707    0.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8150    2.4090    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.5606    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.8040    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3997    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.4742    0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4518    0.5063    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9488    1.8465   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    0.5262    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492   -0.6055   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8560   -1.4347    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4181   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.7350   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -0.5686   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1815   -1.9019    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.1256   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.3390   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.0984   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.0627   -0.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0354   -1.3312    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2741   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3873    0.5981    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564   -1.0726    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -0.8555   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.5526   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -1.1794   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -2.2412    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -1.7251    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.3569   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.4130   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    1.0715    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.3509   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.4827   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.5816    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    1.5020   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.1672   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.2521   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.7184   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -0.0563    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.4932    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.6101    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.1497    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    2.9333    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.8931    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.6104   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.3082    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.5940    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.1744    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4654    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    1.6583   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.5824   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    2.2367    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.1815    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    1.5621    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.2367    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896   -0.1726   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.6490    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -2.4011   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -1.6450   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    0.2426   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -1.4269   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.6609   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.9077    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -2.1599    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.8452   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.6094   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    1.0796   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -1.3923    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.7703    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.9747   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
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 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 14  1  0
 36 18  1  0
 33 20  1  0
 31 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
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  6 47  1  6
  7 48  1  0
  8 49  1  0
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 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.686  -0.178   0.195  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.431   0.365   0.296  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.426  -0.338  -0.344  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.726  -0.433  -1.822  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.337  -1.733   0.234  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.135   0.375  -0.044  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.999   0.353   1.362  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.917  -0.342  -0.617  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.724   0.487  -0.234  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.405  -0.121  -0.742  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.494  -0.194  -2.249  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.989   0.685  -2.970  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.157  -1.265  -2.825  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.260   0.712  -0.283  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.357   0.751   1.269  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.950   1.958   1.664  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.067   0.750   1.774  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.870   0.971   0.518  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.815   2.409   0.109  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.262   0.561   0.613  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.970   0.804   1.705  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.398   0.400   1.836  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.983   0.474   0.430  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.452   0.506   0.371  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.949   1.847  -0.199  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.954   0.526   1.827  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.149  -0.606  -0.309  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.856  -1.435   0.598  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.334  -1.418  -1.264  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.017  -0.735  -1.661  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.271  -0.569  -0.360  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.181  -1.902   0.359  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.861  -0.126  -0.526  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.163  -0.339  -1.617  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.721   0.098  -1.767  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.102   0.063  -0.438  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.035  -1.331   0.128  0.00  0.00           C+0
HETATM   38  H   UNK     0     -10.052  -0.274  -0.866  0.00  0.00           H+0
HETATM   39  H   UNK     0     -10.387   0.598   0.628  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.856  -1.073   0.798  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.898  -0.856  -2.389  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.004   0.553  -2.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.562  -1.179  -1.914  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.334  -2.241   0.137  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.099  -1.725   1.312  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.628  -2.357  -0.366  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.216   1.413  -0.367  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.511   1.071   1.775  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.875  -1.351  -0.160  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.022  -0.483  -1.711  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.725   0.582   0.867  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.873   1.502  -0.658  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.404  -1.167  -0.388  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.507  -1.252  -3.764  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.337   1.718  -0.697  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.972  -0.056   1.659  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.270   2.493   0.896  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.259   1.610   2.459  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.350  -0.150   2.323  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.088   2.933   0.776  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.820   2.893   0.260  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.530   2.610  -0.920  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.507   1.308   2.527  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.438  -0.594   2.275  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.897   1.174   2.446  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.594   1.465   0.040  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.272   1.658  -1.264  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.136   2.582  -0.267  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.806   2.237   0.345  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.425  -0.182   2.461  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.923   1.562   2.226  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.022   0.237   1.790  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.990  -0.173  -0.934  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.355  -1.649   1.399  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.132  -2.401  -0.784  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.857  -1.645  -2.219  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.293   0.243  -2.082  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.542  -1.427  -2.373  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.913  -2.661  -0.411  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.309  -1.908   1.076  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.062  -2.160   0.937  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.610  -0.845  -2.457  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.240  -0.609  -2.504  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.738   1.080  -2.231  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.591  -1.392   1.014  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.013  -1.770   0.346  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.409  -1.975  -0.687  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3   41   42   43                                             
CONECT    5    3   44   45   46                                             
CONECT    6    3    7    8   47                                             
CONECT    7    6   48                                                       
CONECT    8    6    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   14   53                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   54                                                       
CONECT   14   10   15   36   55                                             
CONECT   15   14   16   17   56                                             
CONECT   16   15   57                                                       
CONECT   17   15   18   58   59                                             
CONECT   18   17   19   20   36                                             
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   33                                                  
CONECT   21   20   22   63                                                  
CONECT   22   21   23   64   65                                             
CONECT   23   22   24   31   66                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   70   71   72                                             
CONECT   27   24   28   29   73                                             
CONECT   28   27   74                                                       
CONECT   29   27   30   75   76                                             
CONECT   30   29   31   77   78                                             
CONECT   31   30   32   33   23                                             
CONECT   32   31   79   80   81                                             
CONECT   33   31   34   20                                                  
CONECT   34   33   35   82                                                  
CONECT   35   34   36   83   84                                             
CONECT   36   35   37   14   18                                             
CONECT   37   36   85   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -9.6857   -0.1775    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4312    0.3645    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260   -0.3376   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7255   -0.4332   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3371   -1.7329    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1352    0.3745   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9994    0.3530    1.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -0.3418   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    0.4869   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053   -0.1206   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4938   -0.1939   -2.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    0.6848   -2.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -1.2653   -2.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7118   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3568    0.7514    1.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497    1.9584    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.7496    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.9707    0.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8150    2.4090    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.5606    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.8040    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3997    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.4742    0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4518    0.5063    0.3712 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9488    1.8465   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    0.5262    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492   -0.6055   -0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8560   -1.4347    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4181   -1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.7350   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714   -0.5686   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1815   -1.9019    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.1256   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.3390   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.0984   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017    0.0627   -0.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0354   -1.3312    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.2741   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3873    0.5981    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564   -1.0726    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8976   -0.8555   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0044    0.5526   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -1.1794   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343   -2.2412    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992   -1.7251    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.3569   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    1.4130   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    1.0715    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.3509   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219   -0.4827   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.5816    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    1.5020   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.1672   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -1.2521   -3.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    1.7184   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -0.0563    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.4932    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.6101    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.1497    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    2.9333    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    2.8931    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.6104   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.3082    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.5940    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.1744    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    1.4654    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    1.6583   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.5824   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    2.2367    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -0.1815    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    1.5621    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    0.2367    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896   -0.1726   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -1.6490    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -2.4011   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568   -1.6450   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    0.2426   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -1.4269   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.6609   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.9077    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618   -2.1599    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.8452   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399   -0.6094   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    1.0796   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -1.3923    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.7703    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.9747   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 14  1  0
 36 18  1  0
 33 20  1  0
 31 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  6
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  1
 13 54  1  0
 14 55  1  6
 15 56  1  1
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  6
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-Dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-6-methoxy-6-methylheptanoate	Generator

Chemical Formula

C₃₁H₅₀O₆

Average Mass

518.7350 Da

Monoisotopic Mass

518.36074 Da

IUPAC Name

(2R,5S)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-6-methoxy-6-methylheptanoic acid

Traditional Name

(2R,5S)-2-[(2S,5S,7R,11R,13R,14R,15R)-5,13-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-6-methoxy-6-methylheptanoic acid

CAS Registry Number

Not Available

SMILES

COC(C)(C)C(O)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C31H50O6/c1-27(2)22-11-10-20-19(29(22,5)15-14-23(27)33)13-16-30(6)25(21(32)17-31(20,30)7)18(26(35)36)9-12-24(34)28(3,4)37-8/h10,13,18,21-25,32-34H,9,11-12,14-17H2,1-8H3,(H,35,36)/t18-,21-,22+,23+,24?,25+,29-,30-,31+/m1/s1

InChI Key

WHISHYNXGOUKGT-UTOUSUKXSA-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
Irpex lacteus	NPAtlas	30851507

Chemical Taxonomy

Classification

Not classified

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	4.89	ALOGPS
logP	3.47	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.04 m³·mol⁻¹	ChemAxon
Polarizability	60.6 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA025915

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Irpeksolactin I (NP0019359)

MOL for NP0019359 (Irpeksolactin I)

3D MOL for NP0019359 (Irpeksolactin I)

3D SDF for NP0019359 (Irpeksolactin I)

3D-SDF for NP0019359 (Irpeksolactin I)

PDB for NP0019359 (Irpeksolactin I)

3D PDB for NP0019359 (Irpeksolactin I)

SMILES for NP0019359 (Irpeksolactin I)

INCHI for NP0019359 (Irpeksolactin I)

Structure for NP0019359 (Irpeksolactin I)

3D Structure for NP0019359 (Irpeksolactin I)