NP-MRD: Showing NP-Card for Aeruginosin 836 (NP0014316)

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Record Information

Version

2.0

Created at

2021-01-05 23:31:13 UTC

Updated at

2021-07-15 17:16:58 UTC

NP-MRD ID

NP0014316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin 836

Provided By

NPAtlas

Description

Aeruginosin 836 is found in Unknown sp. Based on a literature review very few articles have been published on Aeruginosin 836.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

119122  0  0  0  0            999 V2000
    4.0683    4.0489   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.3186   -3.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107013D          

119122  0  0  0  0            999 V2000
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    0.6714    1.6173   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    3.3594   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    1.9831   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    3.0482    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    3.6521    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4880    2.5213    3.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    1.7982    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4175   -1.1395    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2439   -1.2949    4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.2609    6.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -2.2255    5.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -3.0538    5.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -2.4822    7.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -2.3323    7.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.7547    8.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -0.8844    7.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.3315    3.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.0514    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    1.3489    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -1.0095    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4841   -1.0378   -3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5381   -2.9083   -2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -3.3629   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]3([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N6O14/c1-4-7-29(48)57-27-17-21-16-25(34(52)42-12-5-6-13-43-39(40)41)45(24(21)18-28(27)58-38-32(51)30(49)31(50)33(59-38)37(55)56)36(54)23(14-19(2)3)44-35(53)26(47)15-20-8-10-22(46)11-9-20/h8-11,19,21,23-28,30-33,38,46-47,49-51H,4-7,12-18H2,1-3H3,(H,42,52)(H,44,53)(H,55,56)(H4,40,41,43)/t21-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33+,38-/m1/s1

> <INCHI_KEY>
CGBKZECZSYDECP-UHFFFAOYSA-N

> <FORMULA>
C39H60N6O14

> <MOLECULAR_WEIGHT>
836.937

> <EXACT_MASS>
836.416750636

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.06851453630114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-6-{[(2S,3aR,5S,6S,7aS)-5-(butanoyloxy)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]-octahydro-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-2.6151786538866952

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.493824817252863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9472595137417574

> <JCHEM_PKA_STRONGEST_BASIC>
11.193725711987394

> <JCHEM_POLAR_SURFACE_AREA>
326.12

> <JCHEM_REFRACTIVITY>
205.85840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-6-{[(2S,3aR,5S,6S,7aS)-5-(butanoyloxy)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]-octahydroindol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
    4.0683    4.0489   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.3186   -3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    3.1624   -3.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    2.6278   -2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    2.9947   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.7677   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.3372   -0.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2539    2.3826   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    2.3982    1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5423    2.5611    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.7808    3.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5883    0.8499    3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -0.1188    3.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    1.0320    2.6379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    0.0227    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -1.3520    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178   -1.6350    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -1.3791    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8209   -1.6944   -0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763   -1.0413   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    0.1908   -1.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831   -1.5814   -3.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    1.0595    2.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    0.7823    3.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    1.3961    5.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -0.2395    3.8015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4902   -0.5067    5.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.9700    6.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0136   -2.2739    6.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -1.2586    7.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    0.3680    3.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -0.5279    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.7289    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.0530    1.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8315    1.2967    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -0.9398    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.4329    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625   -1.0226   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171   -0.5818   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184    0.4348   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850    0.8899   -2.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597    1.0293   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    0.5702    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.9021    1.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6866    0.0740    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.0386   -0.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0094   -1.0720   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.9138   -1.6003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2506   -2.7464   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -3.4499   -2.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5044   -3.6446   -3.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -3.2128   -2.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -4.3008   -4.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -4.7447   -2.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0212   -5.3632   -3.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -4.3109   -1.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8246   -5.0870   -1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.068   4.049  -2.176  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.914   4.319  -3.075  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   3.162  -3.352  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.413   2.628  -2.109  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.969   2.995  -1.005  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.314   1.768  -2.042  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.115   1.337  -0.764  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.254   2.383  -0.370  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.184   2.398   1.129  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.542   2.561   1.717  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.470   1.781   3.008  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.588   0.850   3.234  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.340  -0.119   3.987  0.00  0.00           O+0
HETATM   14  N   UNK     0      -4.857   1.032   2.638  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.870   0.023   2.961  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.536  -1.352   2.569  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.418  -1.635   1.093  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.756  -1.379   0.451  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.821  -1.694  -0.907  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.376  -1.041  -1.880  0.00  0.00           C+0
HETATM   21  N   UNK     0      -5.695   0.191  -1.750  0.00  0.00           N+0
HETATM   22  N   UNK     0      -6.583  -1.581  -3.190  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.210   1.060   2.948  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.294   0.782   3.993  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.342   1.396   5.089  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.752  -0.240   3.801  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.490  -0.507   5.107  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.724  -0.970   6.260  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.014  -2.274   6.073  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.746  -1.259   7.381  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.863   0.368   3.011  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.460  -0.528   2.060  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.045  -1.729   2.025  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.505  -0.053   1.154  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.832   1.297   1.388  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.722  -0.940   1.204  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.697  -0.433   0.166  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.662  -1.023  -1.085  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.517  -0.582  -2.054  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.418   0.435  -1.831  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.285   0.890  -2.799  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.460   1.029  -0.570  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.583   0.570   0.407  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.923   0.902   1.568  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.687   0.074   0.629  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.800   0.039  -0.659  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.009  -1.072  -0.548  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.015  -1.914  -1.600  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.251  -2.746  -1.478  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.215  -3.450  -2.687  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.504  -3.645  -3.324  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.566  -3.213  -2.776  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.648  -4.301  -4.537  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.481  -4.745  -2.351  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.021  -5.363  -3.488  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.705  -4.311  -1.479  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.825  -5.087  -1.738  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.095  -2.860  -1.773  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.160  -2.552  -0.941  0.00  0.00           O+0
HETATM   60  H   UNK     0       4.973   4.671  -2.438  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.423   3.020  -2.137  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.854   4.375  -1.109  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.388   5.235  -2.724  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.345   4.623  -4.078  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.206   3.548  -4.043  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.620   2.369  -3.825  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.671   1.617  -0.066  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.992   3.359  -0.822  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.162   1.983  -0.810  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.418   3.048   1.520  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.685   3.652   1.902  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.346   2.222   1.036  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.488   2.521   3.828  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.124   1.798   1.996  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.862   0.341   2.554  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.983   0.089   4.066  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.581  -1.726   3.038  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.387  -2.013   2.931  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.112  -2.672   0.924  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.638  -0.921   0.694  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.039  -0.302   0.638  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.479  -2.048   0.995  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.271   0.641  -2.607  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.600   0.661  -0.847  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.000  -0.996  -3.975  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.327  -2.550  -3.420  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.418  -1.139   3.317  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.041   0.396   5.359  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.244  -1.295   4.843  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.013  -0.261   6.724  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.672  -2.225   5.183  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.773  -3.054   5.977  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.559  -2.482   7.018  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.865  -2.332   7.571  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.511  -0.755   8.318  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.765  -0.884   7.097  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.106   1.331   3.199  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.159  -0.051   0.073  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.251   1.349   2.298  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.194  -1.010   2.204  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.380  -1.946   0.902  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.941  -1.816  -1.255  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.484  -1.038  -3.034  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.111   1.626  -3.462  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.156   1.823  -0.381  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.650   1.067   1.356  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.152   0.677   1.416  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.671   0.435   0.343  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.733  -0.971   0.971  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.447  -0.062  -1.549  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.330  -1.399  -2.527  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.561  -2.898  -3.418  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.944  -4.297  -5.273  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.183  -5.382  -1.776  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.298  -6.311  -3.471  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.387  -4.477  -0.444  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.997  -5.799  -1.082  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.538  -2.908  -2.812  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.716  -3.363  -0.799  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   46   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   44   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   23   73                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   74                                                  
CONECT   15   14   16   75   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   81   82                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   83   84                                                  
CONECT   22   20   85   86                                                  
CONECT   23   11   24   44                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31   87                                             
CONECT   27   26   28   88   89                                             
CONECT   28   27   29   30   90                                             
CONECT   29   28   91   92   93                                             
CONECT   30   28   94   95   96                                             
CONECT   31   26   32   97                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   98                                             
CONECT   35   34   99                                                       
CONECT   36   34   37  100  101                                             
CONECT   37   36   38   43                                                  
CONECT   38   37   39  102                                                  
CONECT   39   38   40  103                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  104                                                       
CONECT   42   40   43  105                                                  
CONECT   43   42   37  106                                                  
CONECT   44   23   45    9  107                                             
CONECT   45   44   46  108  109                                             
CONECT   46   45   47    7  110                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   58  111                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   54  112                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  113                                                       
CONECT   54   50   55   56  114                                             
CONECT   55   54  115                                                       
CONECT   56   54   57   58  116                                             
CONECT   57   56  117                                                       
CONECT   58   56   59   48  118                                             
CONECT   59   58  119                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   50                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  244    0
END

RDKit          3D

119122  0  0  0  0  0  0  0  0999 V2000
    4.0683    4.0489   -2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.3186   -3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    3.1624   -3.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    2.6278   -2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    2.9947   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.7677   -2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.3372   -0.7641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2539    2.3826   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    2.3982    1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4696    1.7808    3.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
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 34 98  1  6
 35 99  1  0
 36100  1  0
 36101  1  0
 38102  1  0
 39103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 44107  1  1
 45108  1  0
 45109  1  0
 46110  1  6
 48111  1  6
 50112  1  6
 53113  1  0
 54114  1  1
 55115  1  0
 56116  1  1
 57117  1  0
 58118  1  6
 59119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-{[5-(butanoyloxy)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl)-octahydro-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₉H₆₀N₆O₁₄

Average Mass

836.9370 Da

Monoisotopic Mass

836.41675 Da

IUPAC Name

(2S,3S,4R,5S,6R)-6-{[(2S,3aR,5S,6S,7aS)-5-(butanoyloxy)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]-octahydro-1H-indol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4R,5S,6R)-6-{[(2S,3aR,5S,6S,7aS)-5-(butanoyloxy)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl]-octahydroindol-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1CC2CC(N(C2CC1OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)C(CC(C)C)NC(=O)C(O)CC1=CC=C(O)C=C1)C(=O)NCCCCN=C(N)N

InChI Identifier

InChI=1S/C39H60N6O14/c1-4-7-29(48)57-27-17-21-16-25(34(52)42-12-5-6-13-43-39(40)41)45(24(21)18-28(27)58-38-32(51)30(49)31(50)33(59-38)37(55)56)36(54)23(14-19(2)3)44-35(53)26(47)15-20-8-10-22(46)11-9-20/h8-11,19,21,23-28,30-33,38,46-47,49-51H,4-7,12-18H2,1-3H3,(H,42,52)(H,44,53)(H,55,56)(H4,40,41,43)

InChI Key

CGBKZECZSYDECP-UHFFFAOYSA-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
Unknown sp.	NPAtlas	26096276

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	0.08	ALOGPS
logP	-2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	11.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	326.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	205.86 m³·mol⁻¹	ChemAxon
Polarizability	86.07 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

NPA028774

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

146684800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin 836 (NP0014316)

MOL for NP0014316 (Aeruginosin 836)

3D MOL for NP0014316 (Aeruginosin 836)

3D SDF for NP0014316 (Aeruginosin 836)

3D-SDF for NP0014316 (Aeruginosin 836)

PDB for NP0014316 (Aeruginosin 836)

3D PDB for NP0014316 (Aeruginosin 836)

SMILES for NP0014316 (Aeruginosin 836)

INCHI for NP0014316 (Aeruginosin 836)

Structure for NP0014316 (Aeruginosin 836)

3D Structure for NP0014316 (Aeruginosin 836)