Np mrd loader

Showing NP-Card for Taxlllaid A (NP0013431)

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Record Information
Version2.0
Created at2021-01-05 22:47:51 UTC
Updated at2021-07-15 17:14:28 UTC
NP-MRD IDNP0013431
Secondary Accession NumbersNone
Natural Product Identification
Common NameTaxlllaid A
Provided ByNPAtlasNPAtlas Logo
Description Taxlllaid A is found in Xenorhabdus bovienii and Xenorhabdus indica. Based on a literature review very few articles have been published on N-[(3S,6S,9R,12R,15S,18S,21S,22R)-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0013431 (Taxlllaid A)


  Mrv1652307042106573D          

130130  0  0  0  0            999 V2000
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    6.1187    0.6131   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0013431 (Taxlllaid A)

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
    9.7403   -2.4981   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -1.2458   -0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3453   -0.8372    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.2072   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.1039   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0013431 (Taxlllaid A)


  Mrv1652307042106573D          

130130  0  0  0  0            999 V2000
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   -5.0645   -2.1884    0.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3087   -1.7268    0.7581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3352   -1.0876   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642   -2.8765    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.5898   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1535   -4.5873   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -5.3500   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -4.3500   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -3.2775   -0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060   -3.8478    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.0849   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.0868   -2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -1.0261   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.8844    0.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8028   -0.5447    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -3.1787   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2196   -2.2164   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932   -3.0606   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433   -1.4646    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8658   -1.7677    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -0.3646    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1329   -0.2007    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0221   -0.0360   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423   -0.6106   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.5320    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    1.8057   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    0.4766    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    2.1036    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    0.8930    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -0.3602   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1505    2.6337    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    3.5436    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    4.7380    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    3.1043    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    5.3810   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    2.8024    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    3.1348    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    3.1909    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    4.6381    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    5.2653    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    6.3006    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5032    6.6239    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    5.3186    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5676   -1.1117    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1

> <INCHI_KEY>
DGSRQKSHTABVKQ-CSACJKOTSA-N

> <FORMULA>
C41H73N7O9

> <MOLECULAR_WEIGHT>
808.075

> <EXACT_MASS>
807.546976959

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.11832830048667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]hexanamide

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.3928590506666647

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.861779559178562

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.482804781618153

> <JCHEM_POLAR_SURFACE_AREA>
229.99999999999997

> <JCHEM_REFRACTIVITY>
213.8687000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0013431 (Taxlllaid A)

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
    9.7403   -2.4981   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -1.2458   -0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3453   -0.8372    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242   -0.2072   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.1039   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    1.0760    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.6131   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    0.2354   -1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    0.5827   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.1471   -0.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7787    1.2326   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.8133   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    2.5852   -0.9310 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0013431 (Taxlllaid A)

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       9.740  -2.498  -0.781  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.274  -1.246  -0.057  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.345  -0.837   0.914  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.024  -0.207  -1.132  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.559   1.104  -0.602  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.290   1.076   0.165  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.119   0.613  -0.596  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.221   0.235  -1.776  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.810   0.583  -0.003  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.651   0.147  -0.700  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.779   1.233  -1.222  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.900   0.813  -2.066  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.791   2.585  -0.931  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.618   3.264   0.338  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.991   3.656   0.869  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.825   4.506   0.192  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.453   5.608   0.354  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.468   4.625  -0.105  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.629   3.855   0.436  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.692   3.769   1.911  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.825   5.006   2.702  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.060   5.835   2.409  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.368   5.887   2.812  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.910   4.290  -0.187  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.936   5.432  -0.780  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.113   3.565  -0.190  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.340   2.215  -0.694  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.061   2.364  -1.988  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.352   3.090  -1.973  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.389   2.465  -1.088  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.934   3.040  -3.399  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.934   1.315   0.302  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.560   1.949   1.269  0.00  0.00           O+0
HETATM   34  N   UNK     0      -3.909  -0.093   0.341  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.308  -1.057  -0.640  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.064  -2.188   0.043  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.309  -1.727   0.758  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.335  -1.088  -0.114  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.964  -2.877   1.509  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.208  -1.590  -1.487  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.470  -0.678  -2.014  0.00  0.00           O+0
HETATM   42  N   UNK     0      -2.889  -2.919  -1.775  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.373  -3.973  -0.936  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.357  -5.152  -0.810  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.668  -6.157   0.095  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.395  -5.492   1.452  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.673  -7.261   0.370  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.153  -4.587  -1.595  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.317  -5.350  -2.591  0.00  0.00           O+0
HETATM   50  N   UNK     0       0.158  -4.350  -1.152  0.00  0.00           N+0
HETATM   51  C   UNK     0       0.589  -3.277  -0.276  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.706  -3.848   0.589  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.001  -2.085  -1.043  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.742  -2.087  -2.283  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.624  -1.026  -0.479  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.877  -0.884   0.104  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.803  -0.545   1.575  0.00  0.00           C+0
HETATM   58  H   UNK     0       8.879  -3.179  -1.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.220  -2.216  -1.748  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.493  -3.061  -0.194  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.343  -1.465   0.509  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.866  -1.768   1.235  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.945  -0.365   1.835  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.133  -0.201   0.425  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.022  -0.036  -1.626  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.342  -0.611  -1.874  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.355   1.532   0.076  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.501   1.806  -1.466  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.461   0.477   1.089  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.037   2.104   0.566  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.712   0.893   1.004  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.045  -0.360  -1.648  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.943   3.268  -1.747  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.151   2.634   1.125  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.787   3.544   0.100  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.020   4.738   1.163  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.237   3.104   1.810  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.221   5.381  -0.820  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.462   2.802   0.059  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.596   3.135   2.156  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.157   3.191   2.301  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.003   4.638   3.771  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.894   5.265   1.991  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.467   6.301   3.352  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.772   6.715   1.777  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.503   6.624   2.025  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.327   5.319   2.908  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.325   6.461   3.787  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.999   4.011   0.209  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.324   1.776  -0.973  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.414   2.892  -2.760  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.273   1.337  -2.412  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.243   4.186  -1.783  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.584   3.075  -0.176  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.394   2.434  -1.613  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.175   1.424  -0.846  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.650   3.846  -3.563  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.051   3.136  -4.074  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.333   2.022  -3.523  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.543  -0.522   1.273  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.087  -0.585  -1.294  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.429  -2.842  -0.796  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.417  -2.755   0.713  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.991  -0.944   1.519  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.264  -1.712  -0.101  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.627  -0.095   0.282  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.046  -0.951  -1.171  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.193  -3.446   2.039  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.721  -2.420   2.185  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.521  -3.517   0.807  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.025  -3.232  -2.794  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.124  -3.695   0.086  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.291  -4.897  -0.335  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.520  -5.546  -1.816  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.710  -6.520  -0.273  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.488  -6.233   2.286  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.374  -5.058   1.491  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.130  -4.699   1.658  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.280  -7.514  -0.528  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.411  -6.939   1.153  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.156  -8.198   0.689  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.946  -5.000  -1.470  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.241  -3.010   0.438  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.623  -4.049   0.012  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.402  -4.868   0.975  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.854  -3.260   1.515  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.499  -1.828   0.061  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.928   0.504   1.822  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.787  -0.910   1.917  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.568  -1.112   2.187  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3    4   61                                             
CONECT    3    2   62   63   64                                             
CONECT    4    2    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7   69   70                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   71                                                  
CONECT   10    9   11   56   72                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   73                                                  
CONECT   14   13   15   16   74                                             
CONECT   15   14   75   76   77                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   78                                                  
CONECT   19   18   20   24   79                                             
CONECT   20   19   21   80   81                                             
CONECT   21   20   22   23   82                                             
CONECT   22   21   83   84   85                                             
CONECT   23   21   86   87   88                                             
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   89                                                  
CONECT   27   26   28   32   90                                             
CONECT   28   27   29   91   92                                             
CONECT   29   28   30   31   93                                             
CONECT   30   29   94   95   96                                             
CONECT   31   29   97   98   99                                             
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35  100                                                  
CONECT   35   34   36   40  101                                             
CONECT   36   35   37  102  103                                             
CONECT   37   36   38   39  104                                             
CONECT   38   37  105  106  107                                             
CONECT   39   37  108  109  110                                             
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  111                                                  
CONECT   43   42   44   48  112                                             
CONECT   44   43   45  113  114                                             
CONECT   45   44   46   47  115                                             
CONECT   46   45  116  117  118                                             
CONECT   47   45  119  120  121                                             
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  122                                                  
CONECT   51   50   52   53  123                                             
CONECT   52   51  124  125  126                                             
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   10  127                                             
CONECT   57   56  128  129  130                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   15                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   52                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   57                                                            
CONECT  130   57                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  260    0
END
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3D PDB for NP0013431 (Taxlllaid A)

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SMILES for NP0013431 (Taxlllaid A)
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0013431 (Taxlllaid A)
InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(3S,6S,9R,12R,15S,18S,21S,22R)-5,8,11,14,17,20-Hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidateGenerator
Chemical FormulaC41H73N7O9
Average Mass808.0750 Da
Monoisotopic Mass807.54698 Da
IUPAC Name5-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]hexanamide
Traditional Name5-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]hexanamide
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChI Identifier
InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1
InChI KeyDGSRQKSHTABVKQ-CSACJKOTSA-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
Xenorhabdus bovieniiLOTUS Database
Xenorhabdus indicaNPAtlas
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
logP3.18ALOGPS
logP3.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area230 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity213.87 m³·mol⁻¹ChemAxon
Polarizability90.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA000259  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442441  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122205185  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References