NP-MRD: Showing NP-Card for Mycenaaurin A (NP0009353)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:45:37 UTC

Updated at

2021-07-15 17:03:01 UTC

NP-MRD ID

NP0009353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycenaaurin A

Provided By

NPAtlas

Description

Mycenaaurin A is found in Mycena aurantiomarginata. Mycenaaurin A was first documented in 2010 (PMID: 20617819). Based on a literature review very few articles have been published on (2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{3-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-[(1-hydroxyethylidene)amino]butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 96 96  0  0  0  0            999 V2000
   15.8120   -0.4741    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5196   -0.0943    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586   -0.6899    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804    0.9696    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.4135    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4006    1.2315    2.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2815   -0.2100    2.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8862   -1.0694    1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.9536    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7496   -2.1677    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -0.4678   -0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1722   -0.3795   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.7779   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.0733   -1.5619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4069   -0.0417   -1.6800 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9854   -0.6920   -0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    0.2496    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.8152   -0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8248   -1.2479   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.5048   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.0067   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3177   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8765   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.2449   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.8651   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -1.2806   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007   -0.9063   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284   -1.3373    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3049   -0.9697   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433   -1.3873    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7298   -1.0562    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1049   -0.2246   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4355    0.0905   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7616    0.9400   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4253   -0.4451   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712   -0.1512   -0.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.2686    1.0167    0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.6732    2.3437   -0.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8361    2.9263   -1.2961 N   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2724    2.4803    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9584    1.9229    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2952    3.1674   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768   -1.2912    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8836   -1.7986    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7197   -1.5564    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.8199    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.4695    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    3.5236    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6865   -1.3206    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328    0.4251    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393   -0.7531    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    1.4722    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2476    0.8111    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    1.7885    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    1.7173    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -0.5404    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -0.3041    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -0.1202    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -1.9155    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -2.7888    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -2.8431    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.4922   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -1.2266   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -1.3159   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.6362   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    1.8257   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    1.6563   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.7983   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3768   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.1387    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.8636    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -2.4223    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -2.4776   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.6677   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.0964   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.3910   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.9449    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.2460   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.8999    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.2181   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.9342    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -0.2630   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -1.9858    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.3161   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518   -2.0425    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3507    0.2206   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9938    1.3001   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1768   -0.0863   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4617   -1.0614   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1674    0.8125    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4131    1.1202    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2548    3.0829    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0458    3.5194   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7646    3.2999   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1502    4.1451    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4524    3.5349   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 45 31  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 58  1  1  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  1  0  0  0
 17 71  1  0  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  0  0  0  0
 32 86  1  0  0  0  0
 34 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  1  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 42 95  1  0  0  0  0
 48 96  1  0  0  0  0
M  END

     RDKit          3D

 96 96  0  0  0  0  0  0  0  0999 V2000
   15.8120   -0.4741    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5196   -0.0943    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586   -0.6899    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804    0.9696    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.4135    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4006    1.2315    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815   -0.2100    2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   -1.0694    1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.9536    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7496   -2.1677    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -0.4678   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -0.3795   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.7779   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.0733   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0417   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.6920   -0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    0.2496    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.8152   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2479   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.5048   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.0067   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3177   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8765   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.2449   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.8651   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -1.2806   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007   -0.9063   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284   -1.3373    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3049   -0.9697   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433   -1.3873    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7298   -1.0562    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1049   -0.2246   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4355    0.0905   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7616    0.9400   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4253   -0.4451   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712   -0.1512   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2686    1.0167    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6732    2.3437   -0.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8361    2.9263   -1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2724    2.4803    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9584    1.9229    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2952    3.1674   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768   -1.2912    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8836   -1.7986    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7197   -1.5564    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.8199    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.4695    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    3.5236    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6865   -1.3206    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328    0.4251    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393   -0.7531    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    1.4722    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2476    0.8111    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    1.7885    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    1.7173    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -0.5404    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -0.3041    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -0.1202    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -1.9155    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -2.7888    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -2.8431    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.4922   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -1.2266   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -1.3159   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.6362   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    1.8257   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    1.6563   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.7983   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3768   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.1387    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.8636    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -2.4223    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -2.4776   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.6677   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.0964   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.3910   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.9449    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.2460   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.8999    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.2181   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.9342    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -0.2630   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -1.9858    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.3161   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518   -2.0425    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3507    0.2206   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9938    1.3001   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1768   -0.0863   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4617   -1.0614   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1674    0.8125    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4131    1.1202    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2548    3.0829    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0458    3.5194   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7646    3.2999   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1502    4.1451    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4524    3.5349   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 35 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 45 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 42 95  1  0
 48 96  1  0
M  END


  Mrv1652307012120323D          

 96 96  0  0  0  0            999 V2000
   15.8120   -0.4741    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5196   -0.0943    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586   -0.6899    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804    0.9696    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.4135    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4006    1.2315    2.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2815   -0.2100    2.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8862   -1.0694    1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.9536    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7496   -2.1677    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -0.4678   -0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1722   -0.3795   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.7779   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.0733   -1.5619 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4069   -0.0417   -1.6800 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9854   -0.6920   -0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    0.2496    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.8152   -0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8248   -1.2479   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.5048   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.0067   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3177   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8765   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.2449   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.8651   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -1.2806   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007   -0.9063   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284   -1.3373    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3049   -0.9697   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433   -1.3873    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7298   -1.0562    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1049   -0.2246   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4355    0.0905   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7616    0.9400   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4253   -0.4451   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712   -0.1512   -0.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.2686    1.0167    0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.6732    2.3437   -0.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8361    2.9263   -1.2961 N   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2724    2.4803    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9584    1.9229    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2952    3.1674   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768   -1.2912    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8836   -1.7986    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7197   -1.5564    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.8199    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.4695    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    3.5236    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6865   -1.3206    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328    0.4251    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393   -0.7531    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    1.4722    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2476    0.8111    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    1.7885    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    1.7173    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -0.5404    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -0.3041    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -0.1202    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -1.9155    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -2.7888    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -2.8431    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.4922   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -1.2266   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -1.3159   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.6362   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    1.8257   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    1.6563   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.7983   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3768   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.1387    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.8636    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -2.4223    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -2.4776   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.6677   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.0964   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.3910   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.9449    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.2460   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.8999    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.2181   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.9342    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -0.2630   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -1.9858    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.3161   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518   -2.0425    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3507    0.2206   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9938    1.3001   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1768   -0.0863   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4617   -1.0614   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1674    0.8125    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4131    1.1202    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2548    3.0829    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0458    3.5194   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7646    3.2999   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1502    4.1451    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4524    3.5349   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 45 31  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 58  1  1  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 16 70  1  1  0  0  0
 17 71  1  0  0  0  0
 18 72  1  0  0  0  0
 18 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  0  0  0  0
 32 86  1  0  0  0  0
 34 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  1  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 42 95  1  0  0  0  0
 48 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C1=C(O[H])C([H])=C(OC1=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O10/c1-26(47-24-23-32(35(44)45)38-27(2)39)17-13-12-15-19-28(40)18-14-10-8-6-4-3-5-7-9-11-16-20-29-25-33(41)30(36(46)48-29)21-22-31(37)34(42)43/h3-14,16,20,25-26,28,31-32,40-41H,15,17-19,21-24,37H2,1-2H3,(H,38,39)(H,42,43)(H,44,45)/b4-3+,7-5+,8-6+,11-9+,13-12+,14-10+,20-16+/t26-,28+,31+,32+/m1/s1

> <INCHI_KEY>
NHHXOQXQYBQILS-RBVSEJCNSA-N

> <FORMULA>
C36H48N2O10

> <MOLECULAR_WEIGHT>
668.784

> <EXACT_MASS>
668.330895754

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.40682177096109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{3-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-acetamidobutanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.8094282051947621

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.00114732370936

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8577630787543722

> <JCHEM_PKA_STRONGEST_BASIC>
9.742409301678084

> <JCHEM_POLAR_SURFACE_AREA>
205.70999999999995

> <JCHEM_REFRACTIVITY>
192.6434000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{5-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-6-oxopyran-2-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-acetamidobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 96  0  0  0  0  0  0  0  0999 V2000
   15.8120   -0.4741    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5196   -0.0943    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586   -0.6899    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804    0.9696    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.4135    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4006    1.2315    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815   -0.2100    2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   -1.0694    1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.9536    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7496   -2.1677    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -0.4678   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -0.3795   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.7779   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.0733   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0417   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.6920   -0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    0.2496    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.8152   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2479   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.5048   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.0067   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3177   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8765   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.2449   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.8651   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -1.2806   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007   -0.9063   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284   -1.3373    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3049   -0.9697   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433   -1.3873    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7298   -1.0562    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1049   -0.2246   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4355    0.0905   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7616    0.9400   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4253   -0.4451   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712   -0.1512   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2686    1.0167    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6732    2.3437   -0.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8361    2.9263   -1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2724    2.4803    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9584    1.9229    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2952    3.1674   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768   -1.2912    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8836   -1.7986    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7197   -1.5564    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.8199    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.4695    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    3.5236    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6865   -1.3206    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328    0.4251    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393   -0.7531    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    1.4722    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2476    0.8111    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    1.7885    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    1.7173    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -0.5404    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -0.3041    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -0.1202    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -1.9155    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -2.7888    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -2.8431    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.4922   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -1.2266   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -1.3159   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.6362   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    1.8257   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    1.6563   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.7983   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3768   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.1387    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.8636    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -2.4223    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -2.4776   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.6677   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.0964   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.3910   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.9449    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.2460   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.8999    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.2181   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.9342    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -0.2630   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -1.9858    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.3161   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518   -2.0425    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3507    0.2206   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9938    1.3001   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1768   -0.0863   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4617   -1.0614   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1674    0.8125    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4131    1.1202    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2548    3.0829    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0458    3.5194   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7646    3.2999   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1502    4.1451    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4524    3.5349   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 35 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 45 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 42 95  1  0
 48 96  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      15.812  -0.474   1.842  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.520  -0.094   1.227  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.059  -0.690   0.221  0.00  0.00           O+0
HETATM    4  N   UNK     0      13.780   0.970   1.786  0.00  0.00           N+0
HETATM    5  C   UNK     0      12.497   1.414   1.243  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.401   1.232   2.295  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.281  -0.210   2.675  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.886  -1.069   1.690  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.604  -0.954   1.236  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.750  -2.168   1.393  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.587  -0.468  -0.195  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.172  -0.380  -0.703  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.691   0.778  -1.053  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.361   1.073  -1.562  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.407  -0.042  -1.680  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.985  -0.692  -0.413  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.330   0.250   0.434  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.018  -1.815  -0.793  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.825  -1.248  -1.466  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.637  -1.505  -0.898  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.391  -1.007  -1.451  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.745  -1.318  -0.848  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.057  -0.877  -1.303  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.140  -1.245  -0.658  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.487  -0.865  -1.017  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.539  -1.281  -0.335  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.901  -0.906  -0.680  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.928  -1.337   0.012  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.305  -0.970  -0.322  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.343  -1.387   0.345  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.730  -1.056   0.061  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.105  -0.225  -0.959  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.435   0.091  -1.230  0.00  0.00           C+0
HETATM   34  O   UNK     0     -13.762   0.940  -2.293  0.00  0.00           O+0
HETATM   35  C   UNK     0     -14.425  -0.445  -0.449  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.871  -0.151  -0.576  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.269   1.017   0.222  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.673   2.344  -0.002  0.00  0.00           C+0
HETATM   39  N   UNK     0     -15.836   2.926  -1.296  0.00  0.00           N+0
HETATM   40  C   UNK     0     -14.272   2.480   0.450  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.958   1.923   1.544  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.295   3.167  -0.233  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.977  -1.291   0.581  0.00  0.00           C+0
HETATM   44  O   UNK     0     -14.884  -1.799   1.313  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.720  -1.556   0.794  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.655   2.820   0.829  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.723   3.470   0.932  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.572   3.524   0.280  0.00  0.00           O+0
HETATM   49  H   UNK     0      15.687  -1.321   2.551  0.00  0.00           H+0
HETATM   50  H   UNK     0      16.233   0.425   2.349  0.00  0.00           H+0
HETATM   51  H   UNK     0      16.539  -0.753   1.040  0.00  0.00           H+0
HETATM   52  H   UNK     0      14.151   1.472   2.621  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.248   0.811   0.356  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.771   1.789   3.200  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.471   1.717   2.005  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.315  -0.540   2.983  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.676  -0.304   3.614  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.144  -0.120   1.890  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.660  -1.916   1.550  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.017  -2.789   2.274  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.764  -2.843   0.514  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.100   0.492  -0.322  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.096  -1.227  -0.816  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.645  -1.316  -0.776  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.393   1.636  -0.945  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.890   1.826  -0.849  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.394   1.656  -2.527  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.801  -0.798  -2.429  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.507   0.377  -2.239  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.735  -1.139   0.223  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.031   0.864   0.756  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.762  -2.422   0.079  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.522  -2.478  -1.536  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.844  -0.668  -2.360  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.621  -2.096  -0.014  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.336  -0.391  -2.333  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.704  -1.945   0.047  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.187  -0.246  -2.166  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.017  -1.900   0.216  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.695  -0.218  -1.869  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.324  -1.934   0.519  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.061  -0.263  -1.522  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.708  -1.986   0.852  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.463  -0.316  -1.171  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.152  -2.042   1.191  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.351   0.221  -1.598  0.00  0.00           H+0
HETATM   87  H   UNK     0     -12.994   1.300  -2.836  0.00  0.00           H+0
HETATM   88  H   UNK     0     -16.177  -0.086  -1.656  0.00  0.00           H+0
HETATM   89  H   UNK     0     -16.462  -1.061  -0.221  0.00  0.00           H+0
HETATM   90  H   UNK     0     -16.167   0.813   1.346  0.00  0.00           H+0
HETATM   91  H   UNK     0     -17.413   1.120   0.149  0.00  0.00           H+0
HETATM   92  H   UNK     0     -16.255   3.083   0.690  0.00  0.00           H+0
HETATM   93  H   UNK     0     -15.046   3.519  -1.617  0.00  0.00           H+0
HETATM   94  H   UNK     0     -16.765   3.300  -1.510  0.00  0.00           H+0
HETATM   95  H   UNK     0     -13.150   4.145   0.053  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.452   3.535  -0.746  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   52                                                  
CONECT    5    4    6   46   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11   58                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   12   62   63                                             
CONECT   12   11   13   64                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   18   70                                             
CONECT   17   16   71                                                       
CONECT   18   16   19   72   73                                             
CONECT   19   18   20   74                                                  
CONECT   20   19   21   75                                                  
CONECT   21   20   22   76                                                  
CONECT   22   21   23   77                                                  
CONECT   23   22   24   78                                                  
CONECT   24   23   25   79                                                  
CONECT   25   24   26   80                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   28   82                                                  
CONECT   28   27   29   83                                                  
CONECT   29   28   30   84                                                  
CONECT   30   29   31   85                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   33   86                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   87                                                       
CONECT   35   33   36   43                                                  
CONECT   36   35   37   88   89                                             
CONECT   37   36   38   90   91                                             
CONECT   38   37   39   40   92                                             
CONECT   39   38   93   94                                                  
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   95                                                       
CONECT   43   35   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   31                                                       
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   96                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   32                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   42                                                            
CONECT   96   48                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  192    0
END

RDKit          3D

96 96  0  0  0  0  0  0  0  0999 V2000
   15.8120   -0.4741    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5196   -0.0943    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0586   -0.6899    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804    0.9696    1.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4969    1.4135    1.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4006    1.2315    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2815   -0.2100    2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862   -1.0694    1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -0.9536    1.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7496   -2.1677    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870   -0.4678   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722   -0.3795   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6905    0.7779   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    1.0733   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0417   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -0.6920   -0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    0.2496    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.8152   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.2479   -1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.5048   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -1.0067   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.3177   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -0.8765   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -1.2449   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.8651   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5385   -1.2806   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9007   -0.9063   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9284   -1.3373    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3049   -0.9697   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433   -1.3873    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7298   -1.0562    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1049   -0.2246   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4355    0.0905   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7616    0.9400   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4253   -0.4451   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8712   -0.1512   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2686    1.0167    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6732    2.3437   -0.0017 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8361    2.9263   -1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2724    2.4803    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9584    1.9229    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2952    3.1674   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768   -1.2912    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8836   -1.7986    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7197   -1.5564    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.8199    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.4695    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    3.5236    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6865   -1.3206    2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2328    0.4251    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5393   -0.7531    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    1.4722    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2476    0.8111    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7708    1.7885    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    1.7173    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3151   -0.5404    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -0.3041    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -0.1202    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -1.9155    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -2.7888    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7641   -2.8431    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001    0.4922   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0956   -1.2266   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -1.3159   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.6362   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8904    1.8257   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    1.6563   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009   -0.7983   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    0.3768   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.1387    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.8636    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -2.4223    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -2.4776   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.6677   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -2.0964   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.3910   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.9449    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.2460   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.8999    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951   -0.2181   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -1.9342    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -0.2630   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078   -1.9858    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4635   -0.3161   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518   -2.0425    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3507    0.2206   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9938    1.3001   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1768   -0.0863   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4617   -1.0614   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1674    0.8125    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4131    1.1202    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2548    3.0829    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0458    3.5194   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7646    3.2999   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1502    4.1451    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4524    3.5349   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 35 43  1  0
 43 44  2  0
 43 45  1  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 45 31  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  1
 17 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 42 95  1  0
 48 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{3-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-[(1-hydroxyethylidene)amino]butanoate	Generator

Chemical Formula

C₃₆H₄₈N₂O₁₀

Average Mass

668.7840 Da

Monoisotopic Mass

668.33090 Da

IUPAC Name

(2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{3-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-acetamidobutanoic acid

Traditional Name

(2S)-4-{[(2R,4E,8R,10E,12E,14E,16E,18E,20E)-21-{5-[(3S)-3-amino-3-carboxypropyl]-4-hydroxy-6-oxopyran-2-yl}-8-hydroxyhenicosa-4,10,12,14,16,18,20-heptaen-2-yl]oxy}-2-acetamidobutanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C\C=C\CC[C@@H](O)C\C=C\C=C\C=C\C=C\C=C\C=C\C1=CC(O)=C(CC[C@H](N)C(O)=O)C(=O)O1)OCC[C@H](NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C36H48N2O10/c1-26(47-24-23-32(35(44)45)38-27(2)39)17-13-12-15-19-28(40)18-14-10-8-6-4-3-5-7-9-11-16-20-29-25-33(41)30(36(46)48-29)21-22-31(37)34(42)43/h3-14,16,20,25-26,28,31-32,40-41H,15,17-19,21-24,37H2,1-2H3,(H,38,39)(H,42,43)(H,44,45)/b4-3+,7-5+,8-6+,11-9+,13-12+,14-10+,20-16+/t26-,28+,31+,32+/m1/s1

InChI Key

NHHXOQXQYBQILS-RBVSEJCNSA-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
Mycena aurantiomarginata	NPAtlas	20617819

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	1.65	ALOGPS
logP	0.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	205.71 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	192.64 m³·mol⁻¹	ChemAxon
Polarizability	75.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002835

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25030983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54733190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jaeger RJ, Spiteller P: Mycenaaurin A, an antibacterial polyene pigment from the fruiting bodies of Mycena aurantiomarginata. J Nat Prod. 2010 Aug 27;73(8):1350-4. doi: 10.1021/np100155z. [PubMed:20617819 ]

Showing NP-Card for Mycenaaurin A (NP0009353)

MOL for NP0009353 (Mycenaaurin A)

3D MOL for NP0009353 (Mycenaaurin A)

3D SDF for NP0009353 (Mycenaaurin A)

3D-SDF for NP0009353 (Mycenaaurin A)

PDB for NP0009353 (Mycenaaurin A)

3D PDB for NP0009353 (Mycenaaurin A)

SMILES for NP0009353 (Mycenaaurin A)

INCHI for NP0009353 (Mycenaaurin A)

Structure for NP0009353 (Mycenaaurin A)

3D Structure for NP0009353 (Mycenaaurin A)