NP-MRD: Showing NP-Card for Lipid I (NP0062864)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 07:24:32 UTC

Updated at

2022-04-28 07:24:32 UTC

NP-MRD ID

NP0062864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lipid I

Description

(2S)-4-{[(1R)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S,3S,4R,5S,6R)-3-hydroxy-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butanoic acid belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Lipid I is found in Escherichia coli. Based on a literature review very few articles have been published on (2S)-4-{[(1R)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2S,3S,4R,5S,6R)-3-hydroxy-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209242D          

116116  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8743   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8263   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5775  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7210  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 59 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  0  0  0  0
 27 69  1  0  0  0  0
 23 70  1  0  0  0  0
 19 71  1  0  0  0  0
 14 72  1  1  0  0  0
  3 73  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
  2 77  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
 86 85  1  1  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 92 91  1  6  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 92 98  1  0  0  0  0
 98 99  2  0  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
102104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
106108  1  0  0  0  0
105109  1  1  0  0  0
101110  1  6  0  0  0
 86111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
 82114  1  6  0  0  0
 78115  1  6  0  0  0
  1116  1  1  0  0  0
M  END

     RDKit          3D

259259  0  0  0  0  0  0  0  0999 V2000
    2.5842    6.6386   -8.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    5.7888   -7.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    4.6269   -7.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    6.2848   -6.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    5.6129   -5.6265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3755    5.5553   -5.8022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8445    4.4321   -5.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    3.4632   -5.9445 P   0  0  2  0  0  5  0  0  0  0  0  0
   -2.4351    3.0312   -7.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    4.3204   -6.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    2.0592   -5.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    1.3249   -5.4199 P   0  0  2  0  0  5  0  0  0  0  0  0
   -4.4891    0.6092   -6.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051    2.5708   -5.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    0.2091   -4.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -1.0100   -4.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -2.0212   -3.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164   -3.2125   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214   -4.0213   -2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -3.6768   -4.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -4.9959   -5.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -5.1584   -5.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -6.1098   -5.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -6.0973   -6.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -7.2338   -4.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -7.2266   -3.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -7.1265   -3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -5.9288   -3.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -5.7875   -3.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -4.8773   -3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -4.2916   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -3.3829   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -3.4530   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -2.5039   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   -4.3358    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -5.4727    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -6.1457    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -6.4813    3.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -7.1366    4.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -6.4311    3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -5.4289    4.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -5.4556    6.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -4.3392    6.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -4.3885    7.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -3.2623    5.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -1.9701    5.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -1.2706    6.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.0673    6.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    0.6946    7.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.7932    5.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    1.4380    4.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    2.0915    3.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.3326    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589    4.2113    3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170    3.8615    2.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    4.3453    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    3.3624    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    3.6290   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    4.9308   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    2.7302   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.3992   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.5368   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.3758   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.0914   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.5119   -2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.1427   -4.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.1303   -5.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -0.8535   -6.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -1.6695   -6.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.8037   -6.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    6.7040   -5.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    7.7159   -4.8676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2397    8.6677   -4.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    8.0397   -3.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    7.2558   -3.8487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0236    7.0161   -2.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    5.9968   -4.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7429    5.8621   -3.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    4.6275   -3.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0699    3.8518   -4.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    4.4161   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    3.1143   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    5.2368   -0.7069 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    4.5392    0.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1943    4.2904    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    5.0051    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    6.1590    2.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    4.1068    2.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    4.0367    3.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2933    3.0646    3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    2.6568    4.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.7278    5.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    1.9462    5.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    0.6175    5.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -0.2676    6.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1810   -1.2229    7.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -0.6504    8.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -0.0336    9.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.9718    9.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.1601   10.6885 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -1.0919    5.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607   -1.4766    4.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.3548    4.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -2.0979    3.4638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4733   -2.4742    3.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -0.9412    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    0.1609    2.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -1.2282    1.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   -1.4821    0.6123 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9427   -2.8285    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -1.6306   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224   -1.5701   -0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.8308   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    5.4157    3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    6.2535    2.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    5.6433    4.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469    6.2619   -9.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    6.6510   -8.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    7.6913   -8.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    7.2719   -6.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    4.5240   -5.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    5.4386   -6.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474    4.7854   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6893    2.1893   -5.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -1.2918   -5.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -0.7305   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -1.7196   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447   -4.9838   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -3.4499   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2016   -4.1497   -2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.9338   -5.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -3.8434   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -5.7728   -4.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -4.9282   -5.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -4.3609   -6.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -5.1888   -6.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -6.0467   -7.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -7.0225   -6.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -8.1622   -5.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -7.3895   -4.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -6.6827   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -8.3330   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -7.9386   -4.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   -6.6150   -3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -5.8326   -4.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -4.8117   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -3.9581   -3.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -4.9932   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -5.1134   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -3.6649   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -2.6330   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -3.0223   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -1.7313   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -1.9958    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -4.7200    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -3.6906    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -4.9988    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -6.1366    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -6.3618    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -7.7482    5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -6.3425    4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -7.7486    3.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -6.2947    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -7.4504    4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -4.4542    4.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -5.8747    5.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -6.3199    6.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -5.4704    7.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -3.9004    8.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -3.9381    7.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -2.9439    5.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -3.5695    4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395   -2.1861    6.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -1.4338    4.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.7954    7.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.6068    6.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.9030    8.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -0.0566    7.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.2898    5.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    1.7177    6.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.6465    3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    2.1243    4.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    1.4549    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    3.7739    3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    5.2567    3.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    4.2285    4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707    3.1290    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    4.7299    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    4.7223    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    5.2482    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523    2.4125    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    4.9992    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    5.0376   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    5.7878   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.7945   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.1237   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    3.3129   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.8509   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.8982   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -1.0957   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.6413    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -0.1685   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -0.7630   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -1.5096   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.8903   -4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.7847   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    0.4578   -4.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -1.0157   -6.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -2.2491   -7.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -2.4069   -5.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    0.2923   -7.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.2757   -7.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.1847   -6.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    8.4142   -5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    9.5121   -3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    9.1107   -4.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    8.6697   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    8.0541   -3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    6.1921   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    5.1113   -3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    3.9721   -3.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    4.5191   -4.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    3.1936   -3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    3.1620   -4.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    6.2405   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    3.4555    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    5.1299    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.2911    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    4.3680    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    3.1581    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    4.0064    4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    2.1509    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    3.5590    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341    3.4990    4.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    2.1101    4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335    0.4043    5.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    0.2520    6.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -2.0452    7.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -1.7863    6.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -1.5128    9.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    0.1417    8.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    0.8957    9.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    0.3072   10.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -1.7627   10.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.4614    9.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.3152   11.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.3220   10.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.1227    5.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -2.8818    3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -3.5805    3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -2.1600    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -1.9887    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    0.1171    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -0.6992    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387   -2.9209    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -3.6364    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7439   -2.9040   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   -1.1466   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6700    6.0719    4.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
110109  1  0
109108  1  0
108106  1  0
106107  2  0
106104  1  0
104105  1  0
104103  1  0
103101  1  0
101102  2  0
101 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 95 94  1  0
 94 92  1  0
 92 93  2  0
 92 91  1  0
 91 90  1  0
 90 89  1  0
 89 88  1  0
 88 86  1  0
 86 87  2  0
 86 84  1  0
 84 85  1  0
 84 83  1  0
 83 81  1  0
 81 82  2  0
 81 79  1  0
 79 80  1  0
 79 78  1  0
 78 77  1  0
 77 75  1  0
 75 76  1  0
 75 72  1  0
 72 73  1  0
 73 74  1  0
 72 71  1  0
 71  6  1  0
  6  7  1  0
  8  7  1  1
  8 10  1  0
  8  9  2  0
  8 11  1  0
 12 11  1  1
 12 14  1  0
 12 13  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  3
 68 69  1  0
 68 70  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 89114  1  0
114116  1  0
114115  2  0
109111  1  0
111113  1  0
111112  2  0
  5 77  1  0
110255  1  0
110256  1  0
110257  1  0
109254  1  6
108253  1  0
104249  1  1
105250  1  0
105251  1  0
105252  1  0
103248  1  0
 95237  1  1
 96238  1  0
 96239  1  0
 97240  1  0
 97241  1  0
 98242  1  0
 98243  1  0
 99244  1  0
 99245  1  0
100246  1  0
100247  1  0
 94236  1  0
 91234  1  0
 91235  1  0
 90232  1  0
 90233  1  0
 89231  1  1
 88230  1  0
 84226  1  6
 85227  1  0
 85228  1  0
 85229  1  0
 83225  1  0
 79221  1  6
 80222  1  0
 80223  1  0
 80224  1  0
 77220  1  1
 75218  1  1
 76219  1  0
 72214  1  6
 73215  1  0
 73216  1  0
 74217  1  0
  6122  1  6
 10123  1  0
 14124  1  0
 16125  1  0
 16126  1  0
 17127  1  0
 19128  1  0
 19129  1  0
 19130  1  0
 20131  1  0
 20132  1  0
 21133  1  0
 21134  1  0
 22135  1  0
 24136  1  0
 24137  1  0
 24138  1  0
 25139  1  0
 25140  1  0
 26141  1  0
 26142  1  0
 27143  1  0
 29144  1  0
 29145  1  0
 29146  1  0
 30147  1  0
 30148  1  0
 31149  1  0
 31150  1  0
 32151  1  0
 34152  1  0
 34153  1  0
 34154  1  0
 35155  1  0
 35156  1  0
 36157  1  0
 36158  1  0
 37159  1  0
 39160  1  0
 39161  1  0
 39162  1  0
 40163  1  0
 40164  1  0
 41165  1  0
 41166  1  0
 42167  1  0
 44168  1  0
 44169  1  0
 44170  1  0
 45171  1  0
 45172  1  0
 46173  1  0
 46174  1  0
 47175  1  0
 49176  1  0
 49177  1  0
 49178  1  0
 50179  1  0
 50180  1  0
 51181  1  0
 51182  1  0
 52183  1  0
 54184  1  0
 54185  1  0
 54186  1  0
 55187  1  0
 55188  1  0
 56189  1  0
 56190  1  0
 57191  1  0
 59192  1  0
 59193  1  0
 59194  1  0
 60195  1  0
 60196  1  0
 61197  1  0
 61198  1  0
 62199  1  0
 64200  1  0
 64201  1  0
 64202  1  0
 65203  1  0
 65204  1  0
 66205  1  0
 66206  1  0
 67207  1  0
 69208  1  0
 69209  1  0
 69210  1  0
 70211  1  0
 70212  1  0
 70213  1  0
  5121  1  1
  4120  1  0
  1117  1  0
  1118  1  0
  1119  1  0
116259  1  0
113258  1  0
M  END


  Mrv1652304282209242D          

116116  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8743   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8263   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1486  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5775  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0065  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.7210  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2920  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8631  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 59 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  0  0  0  0
 27 69  1  0  0  0  0
 23 70  1  0  0  0  0
 19 71  1  0  0  0  0
 14 72  1  1  0  0  0
  3 73  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
  2 77  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
 86 85  1  1  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 92 91  1  6  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 92 98  1  0  0  0  0
 98 99  2  0  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
102104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
106108  1  0  0  0  0
105109  1  1  0  0  0
101110  1  6  0  0  0
 86111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
 82114  1  6  0  0  0
 78115  1  6  0  0  0
  1116  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)CC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1NC(C)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78+,79+,86+/m0/s1

> <INCHI_KEY>
SULOOAFLXMQJSF-UEWUSQQJSA-N

> <FORMULA>
C86H143N7O21P2

> <MOLECULAR_WEIGHT>
1673.066

> <EXACT_MASS>
1671.981228649

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
259

> <JCHEM_AVERAGE_POLARIZABILITY>
185.6990875245281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{[(1R)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2R)-2-[(2S)-2-{[(2R,3S,4R,5S,6S)-3-acetamido-5-hydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
10.842449437787058

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8226887753848446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.712365420113489

> <JCHEM_PKA_STRONGEST_BASIC>
10.198936080771478

> <JCHEM_POLAR_SURFACE_AREA>
436.4299999999999

> <JCHEM_REFRACTIVITY>
460.3162999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(1R)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2R)-2-[(2S)-2-{[(2R,3S,4R,5S,6S)-3-acetamido-5-hydroxy-2-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -8.002  -4.620   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -7.232  -5.954   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.772  -3.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -9.336  -6.930   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0     -10.876  -6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.340 -17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -26.674 -20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -28.007 -22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -29.341 -20.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.675 -17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -33.342 -17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -32.008 -20.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -34.676 -20.020   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -37.343 -20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -36.009 -22.330   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -37.343 -24.640   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -38.677 -26.950   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -40.010 -29.260   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -41.344 -30.030   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -41.344 -31.570   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -42.678 -32.340   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -42.678 -33.880   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -44.011 -34.650   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -44.011 -36.190   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -45.345 -36.960   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -45.345 -38.500   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -46.679 -39.270   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -46.679 -40.810   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -48.012 -38.500   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -45.345 -33.880   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -42.678 -29.260   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -40.010 -24.640   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -7.796  -6.930   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   81  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   91  N   UNK     0      10.669   0.000   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM  100  N   UNK     0      14.670   0.770   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM  104  N   UNK     0      18.672   0.000   0.000  0.00  0.00           N+0
HETATM  105  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6  116                                                  
CONECT    2    1    3   77                                                  
CONECT    3    2    4   73                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16   72                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   71                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   70                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   69                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   68                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   67                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   59                                                            
CONECT   67   55                                                            
CONECT   68   51                                                            
CONECT   69   27                                                            
CONECT   70   23                                                            
CONECT   71   19                                                            
CONECT   72   14                                                            
CONECT   73    3   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77    2   78                                                       
CONECT   78   77   79  115                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83  114                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87  111                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93   98                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96                                                            
CONECT   98   92   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100  102  110                                                  
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102  105                                                       
CONECT  105  104  106  109                                                  
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  105                                                            
CONECT  110  101                                                            
CONECT  111   86  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114   82                                                            
CONECT  115   78                                                            
CONECT  116    1                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  232    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₈₆H₁₄₃N₇O₂₁P₂

Average Mass

1673.0660 Da

Monoisotopic Mass

1671.98123 Da

IUPAC Name

(2S)-4-{[(1R)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2R)-2-[(2S)-2-{[(2R,3S,4R,5S,6S)-3-acetamido-5-hydroxy-2-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid

Traditional Name

(2S)-4-{[(1R)-5-amino-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2R)-2-[(2S)-2-{[(2R,3S,4R,5S,6S)-3-acetamido-5-hydroxy-2-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)CC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1NC(C)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78+,79+,86+/m0/s1

InChI Key

SULOOAFLXMQJSF-UEWUSQQJSA-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
Escherichia coli	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Alpha peptide
N-acyl-alpha-hexosamine
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hexose monosaccharide
Alanine or derivatives
Organic pyrophosphate
Monosaccharide phosphate
Isoprenoid phosphate
Alpha-amino acid or derivatives
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Dicarboxylic acid or derivatives
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.85	ALOGPS
logP	10.84	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	436.43 Å²	ChemAxon
Rotatable Bond Count	59	ChemAxon
Refractivity	460.32 m³·mol⁻¹	ChemAxon
Polarizability	185.7 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162805408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lipid I (NP0062864)

MOL for NP0062864 (Lipid I)

3D MOL for NP0062864 (Lipid I)

3D SDF for NP0062864 (Lipid I)

3D-SDF for NP0062864 (Lipid I)

PDB for NP0062864 (Lipid I)

3D PDB for NP0062864 (Lipid I)

SMILES for NP0062864 (Lipid I)

INCHI for NP0062864 (Lipid I)

Structure for NP0062864 (Lipid I)

3D Structure for NP0062864 (Lipid I)