NP-MRD: Showing NP-Card for SB 253517 (NP0003451)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:42:03 UTC

Updated at

2021-07-15 16:46:26 UTC

NP-MRD ID

NP0003451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SB 253517

Provided By

NPAtlas

Description

SB 253517 is found in Pseudomonas fluorescens. Based on a literature review very few articles have been published on (3S)-N-{2-[(1E,7aR)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexadecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 91 93  0  0  0  0            999 V2000
    6.7947    4.4377    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    2.8977    1.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2492    2.6313    0.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7320    1.2799    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0588    0.3938   -0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6989   -0.0475   -0.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0983   -0.9853   -1.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438   -1.4388   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8131   -0.2862   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4443   -0.7915   -0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8347   -1.7146   -1.0624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4862   -2.1890   -0.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547   -1.0203   -0.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8033   -1.5125    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2580    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1691    0.6363    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.1661    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.9246    1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.7011    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    3.8991    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    2.3452   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    3.1570   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    2.7240   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    3.8130   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    3.7075   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    4.9511   -1.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    6.3690   -1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2939    6.6968   -1.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6502    5.5792   -0.5240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6917    4.5331   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4159   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.6570   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9607   -4.7184   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -5.8837   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549   -5.7463    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -5.9687    0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6826   -7.3118    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.3079   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721   -5.4730    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -3.8288   -0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6569   -3.1529    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    4.9585    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    4.7181    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    4.5896    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    2.7435    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    2.4038    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    3.2412   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    3.1543    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.7578    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612    1.3407    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.9472   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -0.5014   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -0.7185    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.6944    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.4003   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -1.8260   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -2.2460   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -1.9352    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.3924    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2811   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0431    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.3356    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.5833   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.1519   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -2.9674   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.6100    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.1728    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.7230   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.9368    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.6130    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.1845   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    2.4142    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3239   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    6.8874   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    6.5552   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    7.6867   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    6.4346   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    6.0678    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    5.2269   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    4.6296    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -3.7251    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -6.7862   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -5.2062    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -5.1929    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -6.7461    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -5.4559    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -7.5625   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -5.6770   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -4.7202    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -3.3725   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -2.6466    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 22  1  0  0  0  0
 40 32  1  0  0  0  0
 30 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 14 69  1  1  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 18 72  1  0  0  0  0
 21 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 32 81  1  1  0  0  0
 34 82  1  6  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  1  0  0  0
 37 87  1  0  0  0  0
 38 88  1  6  0  0  0
 39 89  1  0  0  0  0
 40 90  1  6  0  0  0
 41 91  1  0  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    6.7947    4.4377    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    2.8977    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    2.6313    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    1.2799    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    0.3938   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -0.0475   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -0.9853   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.4388   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.2862   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.7915   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.7146   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.1890   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.0203   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -1.5125    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2580    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691    0.6363    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.1661    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.9246    1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.7011    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    3.8991    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    2.3452   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    3.1570   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    2.7240   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    3.8130   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    3.7075   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    4.9511   -1.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    6.3690   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    6.6968   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    5.5792   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    4.5331   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4159   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.6570   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9607   -4.7184   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -5.8837   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549   -5.7463    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -5.9687    0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6826   -7.3118    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.3079   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721   -5.4730    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -3.8288   -0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6569   -3.1529    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    4.9585    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    4.7181    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    4.5896    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    2.7435    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    2.4038    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    3.2412   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    3.1543    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.7578    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612    1.3407    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.9472   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -0.5014   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -0.7185    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.6944    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.4003   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -1.8260   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -2.2460   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -1.9352    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.3924    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2811   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0431    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.3356    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.5833   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.1519   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -2.9674   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.6100    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.1728    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.7230   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.9368    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.6130    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.1845   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    2.4142    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3239   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    6.8874   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    6.5552   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    7.6867   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    6.4346   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    6.0678    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    5.2269   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    4.6296    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -3.7251    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -6.7862   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -5.2062    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -5.1929    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -6.7461    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -5.4559    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -7.5625   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -5.6770   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -4.7202    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -3.3725   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -2.6466    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 22  1  0
 40 32  1  0
 30 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  1
 15 70  1  0
 15 71  1  0
 18 72  1  0
 21 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 32 81  1  1
 34 82  1  6
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 38 88  1  6
 39 89  1  0
 40 90  1  6
 41 91  1  0
M  END


  Mrv1652307012117093D          

 91 93  0  0  0  0            999 V2000
    6.7947    4.4377    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    2.8977    1.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2492    2.6313    0.7548 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7320    1.2799    0.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0588    0.3938   -0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6989   -0.0475   -0.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0983   -0.9853   -1.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438   -1.4388   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8131   -0.2862   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4443   -0.7915   -0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8347   -1.7146   -1.0624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4862   -2.1890   -0.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547   -1.0203   -0.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8033   -1.5125    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2580    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1691    0.6363    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.1661    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.9246    1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.7011    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    3.8991    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    2.3452   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    3.1570   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    2.7240   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    3.8130   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    3.7075   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    4.9511   -1.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    6.3690   -1.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2939    6.6968   -1.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6502    5.5792   -0.5240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6917    4.5331   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4159   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.6570   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9607   -4.7184   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -5.8837   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549   -5.7463    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -5.9687    0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6826   -7.3118    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.3079   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721   -5.4730    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -3.8288   -0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6569   -3.1529    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    4.9585    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    4.7181    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    4.5896    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    2.7435    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    2.4038    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    3.2412   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    3.1543    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.7578    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612    1.3407    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.9472   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -0.5014   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -0.7185    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.6944    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.4003   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -1.8260   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -2.2460   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -1.9352    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.3924    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2811   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0431    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.3356    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.5833   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.1519   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -2.9674   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.6100    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.1728    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.7230   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.9368    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.6130    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.1845   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    2.4142    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3239   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    6.8874   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    6.5552   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    7.6867   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    6.4346   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    6.0678    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    5.2269   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    4.6296    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -3.7251    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -6.7862   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -5.2062    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -5.1929    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -6.7461    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -5.4559    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -7.5625   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -5.6770   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -4.7202    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -3.3725   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -2.6466    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 22  1  0  0  0  0
 40 32  1  0  0  0  0
 30 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 14 69  1  1  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 18 72  1  0  0  0  0
 21 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  1  0  0  0
 32 81  1  1  0  0  0
 34 82  1  6  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  1  0  0  0
 37 87  1  0  0  0  0
 38 88  1  6  0  0  0
 39 89  1  0  0  0  0
 40 90  1  6  0  0  0
 41 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])C(=O)N([H])C(=O)C(\[H])=C2\OC(=O)N3C([H])([H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50N2O9/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(40-29-28(37)27(36)26(35)20(2)39-29)18-24(33)31-25(34)19-23-22-16-14-17-32(22)30(38)41-23/h19-22,26-29,35-37H,3-18H2,1-2H3,(H,31,33,34)/b23-19+/t20-,21-,22+,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
ACEGJCGROBMIPR-RECQNDHXSA-N

> <FORMULA>
C30H50N2O9

> <MOLECULAR_WEIGHT>
582.735

> <EXACT_MASS>
582.351631198

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.57075309687521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-N-{2-[(1E,7aR)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexadecanamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.683596168666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.343381087684687

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644704706484553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182568542572

> <JCHEM_POLAR_SURFACE_AREA>
154.85999999999999

> <JCHEM_REFRACTIVITY>
151.41649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-{2-[(1E,7aR)-3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    6.7947    4.4377    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    2.8977    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    2.6313    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    1.2799    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    0.3938   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -0.0475   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -0.9853   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.4388   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.2862   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.7915   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.7146   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.1890   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.0203   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -1.5125    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2580    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691    0.6363    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.1661    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.9246    1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.7011    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    3.8991    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    2.3452   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    3.1570   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    2.7240   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    3.8130   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    3.7075   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    4.9511   -1.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    6.3690   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    6.6968   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    5.5792   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    4.5331   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4159   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.6570   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9607   -4.7184   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -5.8837   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549   -5.7463    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -5.9687    0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6826   -7.3118    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.3079   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721   -5.4730    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -3.8288   -0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6569   -3.1529    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    4.9585    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    4.7181    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    4.5896    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    2.7435    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    2.4038    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    3.2412   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    3.1543    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.7578    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612    1.3407    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.9472   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -0.5014   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -0.7185    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.6944    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.4003   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -1.8260   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -2.2460   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -1.9352    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.3924    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2811   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0431    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.3356    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.5833   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.1519   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -2.9674   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.6100    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.1728    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.7230   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.9368    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.6130    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.1845   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    2.4142    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3239   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    6.8874   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    6.5552   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    7.6867   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    6.4346   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    6.0678    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    5.2269   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    4.6296    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -3.7251    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -6.7862   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -5.2062    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -5.1929    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -6.7461    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -5.4559    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -7.5625   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -5.6770   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -4.7202    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -3.3725   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -2.6466    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 22  1  0
 40 32  1  0
 30 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  1
 15 70  1  0
 15 71  1  0
 18 72  1  0
 21 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 32 81  1  1
 34 82  1  6
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 38 88  1  6
 39 89  1  0
 40 90  1  6
 41 91  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       6.795   4.438   1.540  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.896   2.898   1.266  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.249   2.631   0.755  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.732   1.280   0.491  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.059   0.394  -0.464  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.699  -0.048  -0.057  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.098  -0.985  -1.114  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.744  -1.439  -0.656  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.813  -0.286  -0.505  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.444  -0.792  -0.060  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.835  -1.715  -1.062  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.486  -2.189  -0.583  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.455  -1.020  -0.443  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.803  -1.513   0.039  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.705  -0.258   0.165  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.169   0.636   1.168  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.196   0.166   1.886  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.550   1.925   1.466  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.556   2.701   0.915  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.669   3.899   1.383  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.489   2.345  -0.096  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.408   3.157  -0.612  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.308   2.724  -1.613  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.078   3.813  -2.028  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.981   3.708  -2.928  0.00  0.00           O+0
HETATM   26  N   UNK     0      -6.702   4.951  -1.330  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.785   6.369  -1.125  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.294   6.697  -1.401  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.650   5.579  -0.524  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.692   4.533  -0.319  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.300  -2.416  -0.855  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.582  -3.657  -0.348  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.961  -4.718  -0.990  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.010  -5.884  -0.222  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.955  -5.746   0.853  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.359  -5.969   0.510  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.683  -7.312   0.624  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.435  -5.308  -0.363  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.672  -5.473   0.224  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.107  -3.829  -0.394  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.657  -3.153   0.679  0.00  0.00           O+0
HETATM   42  H   UNK     0       6.926   4.958   0.584  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.572   4.718   2.254  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.779   4.590   1.919  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.074   2.744   0.505  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.658   2.404   2.191  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.357   3.241  -0.220  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.985   3.154   1.472  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.794   0.758   1.531  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.861   1.341   0.265  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.914   0.947  -1.456  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.678  -0.501  -0.750  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.753  -0.719   0.864  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.968   0.694   0.167  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.940  -0.400  -2.066  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.785  -1.826  -1.325  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.348  -2.246  -1.316  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.885  -1.935   0.341  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.138   0.392   0.327  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.651   0.281  -1.434  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.802   0.043   0.228  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.667  -1.336   0.911  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.473  -2.583  -1.339  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.649  -1.152  -2.030  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.069  -2.967  -1.259  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.610  -2.610   0.457  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.060  -0.173   0.092  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.664  -0.723  -1.542  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.686  -1.937   1.063  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.726  -0.613   0.337  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.662   0.185  -0.880  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.963   2.414   2.269  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.527   1.324  -0.533  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.427   6.887  -1.834  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.995   6.555  -0.064  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.022   7.687  -1.048  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.059   6.435  -2.428  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.411   6.068   0.458  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.725   5.227  -0.978  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.197   4.630   0.673  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.340  -3.725   0.744  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.811  -6.786  -0.813  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.329  -5.206   1.747  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.062  -5.193   0.500  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.579  -6.746   1.198  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.301  -5.456   1.487  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.340  -7.563  -0.047  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.372  -5.677  -1.401  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.816  -4.720   0.855  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.422  -3.373  -1.355  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.478  -2.647   0.389  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   59   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   67   68                                             
CONECT   14   13   15   31   69                                             
CONECT   15   14   16   70   71                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   72                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   73                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   76   77                                             
CONECT   29   28   30   78   79                                             
CONECT   30   29   22   26   80                                             
CONECT   31   14   32                                                       
CONECT   32   31   33   40   81                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36   82                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   37   38   86                                             
CONECT   37   36   87                                                       
CONECT   38   36   39   40   88                                             
CONECT   39   38   89                                                       
CONECT   40   38   41   32   90                                             
CONECT   41   40   91                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   18                                                            
CONECT   73   21                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
    6.7947    4.4377    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8956    2.8977    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492    2.6313    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    1.2799    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588    0.3938   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -0.0475   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -0.9853   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.4388   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.2862   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -0.7915   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.7146   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -2.1890   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.0203   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -1.5125    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7052   -0.2580    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691    0.6363    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.1661    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    1.9246    1.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562    2.7011    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    3.8991    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    2.3452   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    3.1570   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    2.7240   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777    3.8130   -2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9813    3.7075   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    4.9511   -1.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7851    6.3690   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    6.6968   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    5.5792   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    4.5331   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4159   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.6570   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9607   -4.7184   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -5.8837   -0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549   -5.7463    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -5.9687    0.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6826   -7.3118    0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.3079   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6721   -5.4730    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -3.8288   -0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6569   -3.1529    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9264    4.9585    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    4.7181    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    4.5896    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    2.7435    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    2.4038    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    3.2412   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    3.1543    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.7578    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612    1.3407    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    0.9472   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -0.5014   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -0.7185    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.6944    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.4003   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -1.8260   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -2.2460   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -1.9352    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    0.3924    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.2811   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0431    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.3356    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -2.5833   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -1.1519   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -2.9674   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -2.6100    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.1728    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.7230   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.9368    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.6130    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.1845   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    2.4142    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3239   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    6.8874   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952    6.5552   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    7.6867   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    6.4346   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    6.0678    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    5.2269   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    4.6296    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -3.7251    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -6.7862   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -5.2062    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -5.1929    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -6.7461    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -5.4559    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -7.5625   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -5.6770   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -4.7202    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -3.3725   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -2.6466    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 22  1  0
 40 32  1  0
 30 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  1
 15 70  1  0
 15 71  1  0
 18 72  1  0
 21 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 32 81  1  1
 34 82  1  6
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 38 88  1  6
 39 89  1  0
 40 90  1  6
 41 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-N-{2-[(1E,7ar)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexadecanimidate	Generator

Chemical Formula

C₃₀H₅₀N₂O₉

Average Mass

582.7350 Da

Monoisotopic Mass

582.35163 Da

IUPAC Name

(3S)-N-{2-[(1E,7aR)-3-oxo-hexahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexadecanamide

Traditional Name

(3S)-N-{2-[(1E,7aR)-3-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene]acetyl}-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@@H](CC(=O)NC(=O)\C=C1\OC(=O)N2CCC[C@H]12)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H50N2O9/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(40-29-28(37)27(36)26(35)20(2)39-29)18-24(33)31-25(34)19-23-22-16-14-17-32(22)30(38)41-23/h19-22,26-29,35-37H,3-18H2,1-2H3,(H,31,33,34)/b23-19+/t20-,21-,22+,26-,27+,28+,29-/m0/s1

InChI Key

ACEGJCGROBMIPR-RECQNDHXSA-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
Pseudomonas fluorescens	NPAtlas	10994818

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	3.87	ALOGPS
logP	3.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.86 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	151.42 m³·mol⁻¹	ChemAxon
Polarizability	65.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003046

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for SB 253517 (NP0003451)

MOL for NP0003451 (SB 253517)

3D MOL for NP0003451 (SB 253517)

3D SDF for NP0003451 (SB 253517)

3D-SDF for NP0003451 (SB 253517)

PDB for NP0003451 (SB 253517)

3D PDB for NP0003451 (SB 253517)

SMILES for NP0003451 (SB 253517)

INCHI for NP0003451 (SB 253517)

Structure for NP0003451 (SB 253517)

3D Structure for NP0003451 (SB 253517)