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Showing NP-Card for Megapolibactin E (NP0020034)

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Record Information
Version2.0
Created at2021-01-06 05:31:48 UTC
Updated at2021-07-15 17:32:35 UTC
NP-MRD IDNP0020034
Secondary Accession NumbersNone
Natural Product Identification
Common NameMegapolibactin E
Provided ByNPAtlasNPAtlas Logo
Description Megapolibactin E is found in Paraburkholderia megapolitana. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-{[(2S)-2-{[(2R,3R)-3-carboxy-2-[(2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-5-[hydroxy(nitroso)amino]pentylidene]amino}-1,3-dihydroxypropylidene]amino}-5-[hydroxy(nitroso)amino]pentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020034 (Megapolibactin E)


  Mrv1652307042107503D          

136135  0  0  0  0            999 V2000
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 64133  1  0  0  0  0
 65134  1  6  0  0  0
 66135  1  0  0  0  0
 69136  1  0  0  0  0
M  END
Download

3D MOL for NP0020034 (Megapolibactin E)

     RDKit          3D

136135  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0020034 (Megapolibactin E)


  Mrv1652307042107503D          

136135  0  0  0  0            999 V2000
   17.4691    0.2486    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])O[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H67N11O20/c1-3-4-5-6-7-8-9-12-22(53)17-27(54)39-18-28(55)44-30(31(56)38(64)65)36(61)43-26(20-51)34(59)45-29(21(2)52)35(60)40-23(13-10-15-48(68)46-66)32(57)42-25(19-50)33(58)41-24(37(62)63)14-11-16-49(69)47-67/h21-26,29-31,50-53,56,68-69H,3-20H2,1-2H3,(H,39,54)(H,40,60)(H,41,58)(H,42,57)(H,43,61)(H,44,55)(H,45,59)(H,62,63)(H,64,65)/t21-,22-,23-,24-,25+,26+,29-,30-,31-/m1/s1

> <INCHI_KEY>
WCZJBTAFPATOQP-SOOMBEQHSA-N

> <FORMULA>
C38H67N11O20

> <MOLECULAR_WEIGHT>
998.011

> <EXACT_MASS>
997.456383601

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
99.92722180516259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydodecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]-3-hydroxypropanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-5.436534336333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7228353442150097

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.113157220665607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154692540501528

> <JCHEM_POLAR_SURFACE_AREA>
485.25000000000006

> <JCHEM_REFRACTIVITY>
232.62810000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydodecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]-3-hydroxypropanamido]-5-[hydroxy(nitroso)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020034 (Megapolibactin E)

     RDKit          3D

136135  0  0  0  0  0  0  0  0999 V2000
   17.4691    0.2486    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499   -0.9323    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1951   -1.6779   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398   -1.0246   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877   -0.4240   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9188    0.6755   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990    1.3312   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240    0.6566   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061   -0.3928   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723   -0.9626   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6527   -1.5282    0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -0.0558   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    0.6369   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    0.6801   -2.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368    1.3295   -1.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.0088   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.6386   -2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    3.2964   -3.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    2.5221   -1.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    3.1306   -1.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7671    2.0224   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.2886   -2.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    1.7517   -0.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    0.7032   -1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5108   -0.6606   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.8593   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.5182    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    1.2908    1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.5002    0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -0.7911    1.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159   -0.7678    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.2640    0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -1.8860    1.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204   -2.0431    1.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5898   -3.4402    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9611   -3.9476    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975   -3.4624    3.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1294   -2.0984    3.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0362   -1.4559    2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0928   -1.3060    5.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -1.7642    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4150   -1.3634   -1.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1733   -2.5229   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6260   -2.3321   -3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557   -0.0887   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7006    0.8100   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3327    0.2440   -2.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9153    1.5855   -1.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1701    1.3514   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8966    2.5964   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1214    2.2979    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7617    1.6329    1.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2857    0.3891    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9064    2.3524    2.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0053    2.7122    2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1479    2.2595   -3.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964    1.6843   -4.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6450    3.5421   -3.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -1.9468    2.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6626   -1.9775    3.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -3.1741    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    3.9695   -0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2408    4.5136   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    3.3829    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    2.9149    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    3.3116    1.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7555    0.6394    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9681    1.0655    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4391   -0.0781    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2116   -1.5993    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7499   -0.6305    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1890   -2.1000   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4940   -1.7569   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5515    1.4869    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6942   -0.0423   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -1.7967   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5027   -0.7940    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020034 (Megapolibactin E)

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      17.469   0.249   0.771  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.550  -0.932   1.051  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.195  -1.678  -0.176  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.540  -1.025  -1.295  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.188  -0.424  -1.212  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.919   0.676  -0.298  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.599   1.331  -0.361  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.324   0.657  -0.121  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.806  -0.393  -1.015  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.472  -0.963  -0.570  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.653  -1.528   0.707  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.332  -0.056  -0.499  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.915   0.637  -1.741  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.564   0.680  -2.805  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.637   1.329  -1.729  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.211   2.009  -2.913  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889   2.639  -2.860  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.551   3.296  -3.905  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.058   2.522  -1.742  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.740   3.131  -1.617  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.767   2.022  -1.811  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.978   1.289  -2.804  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.670   1.752  -0.972  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.299   0.703  -1.117  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.511  -0.661  -1.244  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.271  -0.859  -0.112  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.015   0.518   0.160  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.775   1.291   1.149  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.969  -0.500   0.381  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.655  -0.791   1.597  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.116  -0.768   1.435  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.694   0.264   0.931  0.00  0.00           O+0
HETATM   33  N   UNK     0      -4.849  -1.886   1.831  0.00  0.00           N+0
HETATM   34  C   UNK     0      -6.320  -2.043   1.802  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.590  -3.440   2.150  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.961  -3.948   2.293  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.797  -3.462   3.414  0.00  0.00           C+0
HETATM   38  N   UNK     0      -9.129  -2.098   3.559  0.00  0.00           N+0
HETATM   39  O   UNK     0     -10.036  -1.456   2.803  0.00  0.00           O+0
HETATM   40  N   UNK     0      -8.510  -1.272   4.553  0.00  0.00           N+0
HETATM   41  O   UNK     0      -9.093  -1.306   5.676  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.647  -1.764   0.330  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.705  -1.632  -0.463  0.00  0.00           O+0
HETATM   44  N   UNK     0      -7.968  -1.655  -0.097  0.00  0.00           N+0
HETATM   45  C   UNK     0      -8.415  -1.363  -1.472  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.173  -2.523  -2.029  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.626  -2.332  -3.327  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.156  -0.089  -1.436  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.701   0.810  -0.655  0.00  0.00           O+0
HETATM   50  N   UNK     0     -10.333   0.244  -2.177  0.00  0.00           N+0
HETATM   51  C   UNK     0     -10.915   1.585  -1.965  0.00  0.00           C+0
HETATM   52  C   UNK     0     -12.170   1.351  -1.121  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.897   2.596  -0.775  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.121   2.298   0.050  0.00  0.00           C+0
HETATM   55  N   UNK     0     -13.762   1.633   1.268  0.00  0.00           N+0
HETATM   56  O   UNK     0     -13.286   0.389   1.367  0.00  0.00           O+0
HETATM   57  N   UNK     0     -13.906   2.352   2.479  0.00  0.00           N+0
HETATM   58  O   UNK     0     -15.005   2.712   2.922  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.148   2.260  -3.226  0.00  0.00           C+0
HETATM   60  O   UNK     0     -10.896   1.684  -4.333  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.645   3.542  -3.328  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.114  -1.947   2.362  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.663  -1.978   3.752  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.161  -3.174   1.767  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.546   3.970  -0.418  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.241   4.514  -0.410  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.894   3.383   0.868  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.023   2.915   1.097  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.976   3.312   1.919  0.00  0.00           O+0
HETATM   70  H   UNK     0      17.756   0.639   1.781  0.00  0.00           H+0
HETATM   71  H   UNK     0      16.968   1.065   0.238  0.00  0.00           H+0
HETATM   72  H   UNK     0      18.439  -0.078   0.322  0.00  0.00           H+0
HETATM   73  H   UNK     0      17.212  -1.599   1.730  0.00  0.00           H+0
HETATM   74  H   UNK     0      15.750  -0.631   1.716  0.00  0.00           H+0
HETATM   75  H   UNK     0      17.189  -2.100  -0.570  0.00  0.00           H+0
HETATM   76  H   UNK     0      15.681  -2.634   0.157  0.00  0.00           H+0
HETATM   77  H   UNK     0      15.494  -1.757  -2.184  0.00  0.00           H+0
HETATM   78  H   UNK     0      16.273  -0.250  -1.738  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.849  -0.134  -2.246  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.472  -1.271  -0.955  0.00  0.00           H+0
HETATM   81  H   UNK     0      14.042   0.388   0.799  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.681   1.494  -0.519  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.610   2.295   0.286  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.507   1.845  -1.398  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.552   1.487   0.028  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.373   0.243   0.954  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.465  -1.256  -1.071  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.694  -0.042  -2.090  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.234  -1.797  -1.268  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.503  -0.794   1.350  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.428  -0.681  -0.211  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.378   0.675   0.367  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.089   1.294  -0.816  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.014   2.748  -3.158  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.229   1.301  -3.803  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.417   1.937  -0.925  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.651   3.816  -2.521  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.538   2.382  -0.145  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.861   0.676  -2.034  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.073  -0.691  -2.155  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.263  -1.474  -1.268  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.768  -1.710  -0.228  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.180  -1.103  -0.472  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.418   0.108   2.287  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.352  -2.733   2.175  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.763  -1.288   2.405  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.067  -4.126   1.392  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.991  -3.651   3.108  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.838  -5.088   2.506  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.482  -3.910   1.300  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.808  -4.013   3.320  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.397  -3.878   4.384  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.976  -1.651   3.046  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.720  -1.778   0.635  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.510  -1.230  -2.092  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.437  -3.379  -2.089  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.055  -2.803  -1.423  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.448  -2.897  -3.478  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.764  -0.393  -2.820  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.210   2.149  -1.341  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.776   0.622  -1.670  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.756   0.919  -0.168  0.00  0.00           H+0
HETATM  123  H   UNK     0     -13.158   3.219  -1.666  0.00  0.00           H+0
HETATM  124  H   UNK     0     -12.278   3.289  -0.127  0.00  0.00           H+0
HETATM  125  H   UNK     0     -14.752   1.607  -0.586  0.00  0.00           H+0
HETATM  126  H   UNK     0     -14.705   3.231   0.262  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.946  -0.290   1.663  0.00  0.00           H+0
HETATM  128  H   UNK     0     -12.170   3.895  -4.100  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.975  -1.706   2.442  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.850  -1.657   4.458  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.974  -3.005   3.998  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.534  -1.295   3.827  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.193  -3.932   2.380  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.209   4.880  -0.556  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.244   5.493  -0.378  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.565   2.408   2.170  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3   73   74                                             
CONECT    3    2    4   75   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4    6   79   80                                             
CONECT    6    5    7   81   82                                             
CONECT    7    6    8   83   84                                             
CONECT    8    7    9   85   86                                             
CONECT    9    8   10   87   88                                             
CONECT   10    9   11   12   89                                             
CONECT   11   10   90                                                       
CONECT   12   10   13   91   92                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   93                                                  
CONECT   16   15   17   94   95                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   96                                                  
CONECT   20   19   21   65   97                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   98                                                  
CONECT   24   23   25   27   99                                             
CONECT   25   24   26  100  101                                             
CONECT   26   25  102                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30  103                                                  
CONECT   30   29   31   62  104                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  105                                                  
CONECT   34   33   35   42  106                                             
CONECT   35   34   36  107  108                                             
CONECT   36   35   37  109  110                                             
CONECT   37   36   38  111  112                                             
CONECT   38   37   39   40                                                  
CONECT   39   38  113                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  114                                                  
CONECT   45   44   46   48  115                                             
CONECT   46   45   47  116  117                                             
CONECT   47   46  118                                                       
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  119                                                  
CONECT   51   50   52   59  120                                             
CONECT   52   51   53  121  122                                             
CONECT   53   52   54  123  124                                             
CONECT   54   53   55  125  126                                             
CONECT   55   54   56   57                                                  
CONECT   56   55  127                                                       
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   51   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59  128                                                       
CONECT   62   30   63   64  129                                             
CONECT   63   62  130  131  132                                             
CONECT   64   62  133                                                       
CONECT   65   20   66   67  134                                             
CONECT   66   65  135                                                       
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67  136                                                       
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    2                                                            
CONECT   75    3                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79    5                                                            
CONECT   80    5                                                            
CONECT   81    6                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86    8                                                            
CONECT   87    9                                                            
CONECT   88    9                                                            
CONECT   89   10                                                            
CONECT   90   11                                                            
CONECT   91   12                                                            
CONECT   92   12                                                            
CONECT   93   15                                                            
CONECT   94   16                                                            
CONECT   95   16                                                            
CONECT   96   19                                                            
CONECT   97   20                                                            
CONECT   98   23                                                            
CONECT   99   24                                                            
CONECT  100   25                                                            
CONECT  101   25                                                            
CONECT  102   26                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   37                                                            
CONECT  113   39                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   56                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   63                                                            
CONECT  132   63                                                            
CONECT  133   64                                                            
CONECT  134   65                                                            
CONECT  135   66                                                            
CONECT  136   69                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  270    0
END
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3D PDB for NP0020034 (Megapolibactin E)

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SMILES for NP0020034 (Megapolibactin E)
[H]ON(N=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])N=O)C([H])([H])O[H])C(=O)O[H]
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INCHI for NP0020034 (Megapolibactin E)
InChI=1S/C38H67N11O20/c1-3-4-5-6-7-8-9-12-22(53)17-27(54)39-18-28(55)44-30(31(56)38(64)65)36(61)43-26(20-51)34(59)45-29(21(2)52)35(60)40-23(13-10-15-48(68)46-66)32(57)42-25(19-50)33(58)41-24(37(62)63)14-11-16-49(69)47-67/h21-26,29-31,50-53,56,68-69H,3-20H2,1-2H3,(H,39,54)(H,40,60)(H,41,58)(H,42,57)(H,43,61)(H,44,55)(H,45,59)(H,62,63)(H,64,65)/t21-,22-,23-,24-,25+,26+,29-,30-,31-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R)-2-{[(2S)-2-{[(2R,3R)-3-carboxy-2-[(2-{[(3R)-1,3-dihydroxydodecylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-5-[hydroxy(nitroso)amino]pentylidene]amino}-1,3-dihydroxypropylidene]amino}-5-[hydroxy(nitroso)amino]pentanoateGenerator
Chemical FormulaC38H67N11O20
Average Mass998.0110 Da
Monoisotopic Mass997.45638 Da
IUPAC Name(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydodecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]-3-hydroxypropanamido]-5-[hydroxy(nitroso)amino]pentanoic acid
Traditional Name(2R)-2-[(2S)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2R,3R)-3-carboxy-3-hydroxy-2-{2-[(3R)-3-hydroxydodecanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-5-[hydroxy(nitroso)amino]pentanamido]-3-hydroxypropanamido]-5-[hydroxy(nitroso)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCN(O)N=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)N=O)C(O)=O
InChI Identifier
InChI=1S/C38H67N11O20/c1-3-4-5-6-7-8-9-12-22(53)17-27(54)39-18-28(55)44-30(31(56)38(64)65)36(61)43-26(20-51)34(59)45-29(21(2)52)35(60)40-23(13-10-15-48(68)46-66)32(57)42-25(19-50)33(58)41-24(37(62)63)14-11-16-49(69)47-67/h21-26,29-31,50-53,56,68-69H,3-20H2,1-2H3,(H,39,54)(H,40,60)(H,41,58)(H,42,57)(H,43,61)(H,44,55)(H,45,59)(H,62,63)(H,64,65)/t21-,22-,23-,24-,25+,26+,29-,30-,31-/m1/s1
InChI KeyWCZJBTAFPATOQP-SOOMBEQHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Paraburkholderia megapolitanaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.18ALOGPS
logP-5.4ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area485.25 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity232.63 m³·mol⁻¹ChemAxon
Polarizability99.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA025687  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References