NP-MRD: Showing NP-Card for Aeruginosin NOL6 (NP0012122)

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Record Information

Version

2.0

Created at

2021-01-05 21:36:03 UTC

Updated at

2021-07-15 17:10:53 UTC

NP-MRD ID

NP0012122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin NOL6

Provided By

NPAtlas

Description

Aeruginosin NOL6 is found in Nodularia spumigena AV1. Based on a literature review very few articles have been published on Aeruginosin NOL6.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

113116  0  0  0  0            999 V2000
   -8.2275    0.1518   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626    0.3960   -0.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1082    1.0223    0.8193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2712    0.0577    1.9663 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1786    0.7855    3.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4571   -0.4809    2.6970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0006   -0.2512    2.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.9290    2.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -1.2580    2.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.0123    1.9623 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121583D          

113116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N1[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24-,26+,27-,28-,29-,30-,32-,33-,36-/m0/s1

> <INCHI_KEY>
CPAIOLGWYVYZPF-FAQOGLRESA-N

> <FORMULA>
C37H60N6O10

> <MOLECULAR_WEIGHT>
748.919

> <EXACT_MASS>
748.437092156

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.72433829071336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-6-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-3-(4-hydroxyphenyl)-2-octanamidopropanoyl]-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.36359070701296137

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.172403787722851

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495475066966053

> <JCHEM_PKA_STRONGEST_BASIC>
11.222556547189328

> <JCHEM_POLAR_SURFACE_AREA>
262.52

> <JCHEM_REFRACTIVITY>
194.01229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-6-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-3-(4-hydroxyphenyl)-2-octanamidopropanoyl]-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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   -3.4571   -0.4809    2.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3562   -1.0123    1.9623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9325   -1.9861    2.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3107   -1.7001    6.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4926    3.6206   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703    3.8028   -1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    4.1401   -0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8876    5.3777   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3986    4.8146    1.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.2743    1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.2014    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3809   -0.0101    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7163    1.0972    4.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0250   -5.3516   -5.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -5.0661   -4.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -3.7318   -6.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -3.4315   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -4.3213   -4.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -2.2809   -4.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -1.2547   -4.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.9802   -6.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.9480   -6.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    1.3874   -8.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    2.0517   -6.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.0635   -6.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0073   -8.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -2.6220   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -1.4400   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.2519   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -2.2528    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -1.4477   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    0.3940    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.7740    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.9003    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.8735    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935    5.3051   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    4.1095   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    2.5314   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    3.3054   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    3.4294   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    5.2738   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    3.1478    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    5.5249    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0970    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -1.3356    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    0.9001   -0.0583 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  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
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 23 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41 52  1  0
 52 53  1  0
 19 13  1  0
 53 22  1  0
 53 38  1  0
 50 43  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
 10 69  1  0
 11 70  1  1
 12 71  1  0
 12 72  1  0
 14 73  1  0
 15 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  0
 23 78  1  6
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 27 80  1  1
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 28 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  6
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  1
 43102  1  1
 45103  1  6
 46104  1  0
 46105  1  0
 47106  1  0
 48107  1  6
 49108  1  0
 50109  1  6
 51110  1  0
 52111  1  0
 52112  1  0
 53113  1  6
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      -8.227   0.152  -0.129  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.763   0.396  -0.404  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.108   1.022   0.819  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.271   0.058   1.966  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.664   0.545   3.258  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.179   0.786   3.107  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.457  -0.481   2.697  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -0.251   2.541  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.585   0.929   2.817  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.115  -1.258   2.116  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.356  -1.012   1.962  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.933  -1.986   2.959  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.360  -1.579   4.296  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.803  -2.090   4.786  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.311  -1.700   6.010  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.586  -0.774   6.706  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.022  -0.324   7.948  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.586  -0.244   6.237  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.091  -0.642   5.003  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.707  -1.246   0.569  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.268  -1.801  -0.115  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.894  -0.976  -0.155  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.095  -1.366  -1.537  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.328  -2.572  -1.946  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.087  -3.528  -1.185  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.846  -2.628  -3.276  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.081  -3.714  -3.844  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.728  -4.505  -4.906  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.158  -3.888  -6.034  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.351  -3.401  -3.924  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.862  -2.243  -4.659  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.604  -2.124  -6.121  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.289  -0.893  -6.594  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.645   0.111  -7.064  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.348   1.258  -7.499  0.00  0.00           N+0
HETATM   36  N   UNK     0      -0.237   0.056  -7.138  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.557  -1.596  -1.660  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.155  -0.639  -0.682  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.305  -1.266   0.083  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.868  -0.271   1.040  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.793   0.610   1.653  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.564   1.652   0.785  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.619   2.909   1.345  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.576   3.655   0.660  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.992   4.217  -0.443  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.493   3.621  -1.744  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.870   3.803  -1.880  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.511   4.140  -0.303  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.888   5.378  -0.513  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.355   3.711   1.142  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.399   4.815   1.962  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.523  -0.274   1.619  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.016  -0.201   0.224  0.00  0.00           C+0
HETATM   54  H   UNK     0      -8.562   0.802   0.688  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.800   0.352  -1.065  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.323  -0.940   0.113  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.234  -0.545  -0.677  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.633   1.086  -1.252  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.677   1.935   1.072  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.073   1.290   0.590  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.942  -0.970   1.716  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.381  -0.010   2.148  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.112   1.529   3.515  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.897  -0.175   4.045  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.716   1.097   4.067  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.037   1.564   2.335  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.684  -1.323   3.376  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.843  -0.747   1.691  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.432  -2.212   1.887  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.506   0.008   2.321  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.987  -2.040   3.081  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.564  -3.003   2.687  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.339  -2.828   4.191  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.227  -2.118   6.371  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.636   0.485   8.056  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.153   0.489   6.793  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.007  -0.225   4.641  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.819  -0.483  -2.183  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.065  -1.808  -3.904  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.111  -4.486  -2.930  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.025  -5.352  -5.188  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.615  -5.066  -4.486  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.112  -3.732  -6.109  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.797  -3.432  -2.868  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.853  -4.321  -4.391  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.001  -2.281  -4.565  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.629  -1.255  -4.178  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.532  -1.980  -6.389  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.994  -2.948  -6.744  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.656   1.387  -8.506  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.612   2.052  -6.863  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.306   0.064  -6.250  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.302   0.007  -8.026  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.815  -2.622  -1.290  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.942  -1.440  -2.695  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.602   0.252  -1.194  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.085  -2.253   0.501  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.098  -1.448  -0.696  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.645   0.394   0.613  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.370  -0.774   1.913  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.996   0.900   2.689  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.836   2.874   2.416  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.293   5.305  -0.462  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.007   4.109  -2.607  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.233   2.531  -1.770  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.147   3.305  -2.691  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.085   3.429  -1.015  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.910   5.274  -0.613  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.434   3.148   1.331  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.914   5.525   1.490  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.792   0.097   2.325  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.840  -1.336   1.804  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.825   0.900  -0.058  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   59   60                                             
CONECT    4    3    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   69                                                  
CONECT   11   10   12   20   70                                             
CONECT   12   11   13   71   72                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   73                                                  
CONECT   15   14   16   74                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   75                                                       
CONECT   18   16   19   76                                                  
CONECT   19   18   13   77                                                  
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53                                                  
CONECT   23   22   24   37   78                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   79                                                  
CONECT   27   26   28   30   80                                             
CONECT   28   27   29   81   82                                             
CONECT   29   28   83                                                       
CONECT   30   27   31   84   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   88   89                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   90   91                                                  
CONECT   36   34   92   93                                                  
CONECT   37   23   38   94   95                                             
CONECT   38   37   39   53   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42   52  101                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   50  102                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   48  103                                             
CONECT   46   45   47  104  105                                             
CONECT   47   46  106                                                       
CONECT   48   45   49   50  107                                             
CONECT   49   48  108                                                       
CONECT   50   48   51   43  109                                             
CONECT   51   50  110                                                       
CONECT   52   41   53  111  112                                             
CONECT   53   52   22   38  113                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   23                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  232    0
END

RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,7as)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyoctylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₇H₆₀N₆O₁₀

Average Mass

748.9190 Da

Monoisotopic Mass

748.43709 Da

IUPAC Name

(2S,3aS,6R,7aS)-N-{5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl}-6-{[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-3-(4-hydroxyphenyl)-2-octanamidopropanoyl]-octahydro-1H-indole-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2C[C@H]1C(=O)NC(CO)CCCN=C(N)N)OC1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29-,30?,32?,33?,36?/m0/s1

InChI Key

CPAIOLGWYVYZPF-FAQOGLRESA-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
Nodularia spumigena AV1	NPAtlas	24040002

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	0.79	ALOGPS
logP	-0.36	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.52 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	194.01 m³·mol⁻¹	ChemAxon
Polarizability	80.72 Å³	ChemAxon
Number of Rings	4	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

NPA027415

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

146683742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin NOL6 (NP0012122)

MOL for NP0012122 (Aeruginosin NOL6)

3D MOL for NP0012122 (Aeruginosin NOL6)

3D SDF for NP0012122 (Aeruginosin NOL6)

3D-SDF for NP0012122 (Aeruginosin NOL6)

PDB for NP0012122 (Aeruginosin NOL6)

3D PDB for NP0012122 (Aeruginosin NOL6)

SMILES for NP0012122 (Aeruginosin NOL6)

INCHI for NP0012122 (Aeruginosin NOL6)

Structure for NP0012122 (Aeruginosin NOL6)

3D Structure for NP0012122 (Aeruginosin NOL6)