NP-MRD: Showing NP-Card for Thalassospiramide C1 (NP0011372)

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Record Information

Version

2.0

Created at

2021-01-05 21:05:21 UTC

Updated at

2021-07-15 17:08:45 UTC

NP-MRD ID

NP0011372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thalassospiramide C1

Provided By

NPAtlas

Description

Thalassospiramide C1 is found in Thalassospira sp. CNJ-328.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

121123  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012121543D          

121123  0  0  0  0            999 V2000
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   13.1967   -1.4110   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9692   -2.4976   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7974    0.9160    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    0.6384   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2956   -1.6545   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -1.0833    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1514   -0.6542   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/b24-19-/t32-,35+,36+,39+,40+/m1/s1

> <INCHI_KEY>
PSHAGCOWUBTMAT-SOSAOQAMSA-N

> <FORMULA>
C44H63N5O9

> <MOLECULAR_WEIGHT>
806.014

> <EXACT_MASS>
805.462578629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.72902749009162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-2-(4-hydroxyphenyl)-1-[(1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]decanamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.7555412326666655

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.801573960692782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20141311378505

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28499776222731577

> <JCHEM_POLAR_SURFACE_AREA>
203.46999999999997

> <JCHEM_REFRACTIVITY>
220.42240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-2-(4-hydroxyphenyl)-1-[(1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]decanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
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   12.7608   -1.7540   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2037   -0.6443    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718    0.1341   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242   -0.7496   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    0.0248   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    1.1830   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    1.9683   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    1.3232   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    0.7709   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.4855    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.5648   -0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.0469    0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4992    1.2549    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.0122    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0743    2.3462    3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5977   -0.6817    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3299    0.1564    1.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6345    1.4389    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795    2.2223    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714    3.2106    1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7469    3.9840    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9586    3.7474    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0851    4.4971    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0870    2.7490    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0049    1.9946    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.816  -2.532   0.250  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.761  -1.754  -0.530  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.204  -0.644   0.298  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.172   0.134  -0.470  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.024  -0.750  -0.853  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.962   0.025  -1.646  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.435   1.183  -0.839  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.405   1.968  -1.546  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.141   1.323  -1.944  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.316   0.771  -0.841  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.871   0.486   0.238  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.922   0.565  -0.971  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.032   0.047   0.035  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.499   1.255   0.811  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.564   2.012   1.442  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.076   1.668   2.674  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.074   2.346   3.300  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.629   3.471   2.669  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.646   4.142   3.327  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.138   3.842   1.439  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.108   3.109   0.833  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.865  -0.625  -0.698  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.191  -1.317  -1.698  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.582  -0.440  -0.256  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.708  -0.259   0.181  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.380  -1.318   0.913  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.708  -2.308   1.316  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.784  -1.340   1.234  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.427  -2.329   1.984  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.801  -3.615   1.451  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.131  -4.015   0.252  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.191  -3.143  -0.878  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.312  -3.343  -1.824  0.00  0.00           O+0
HETATM   34  N   UNK     0      -5.079  -2.073  -1.143  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.497  -2.064  -1.072  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.091  -3.256  -1.856  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.590  -3.176  -1.713  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.779  -3.114  -3.339  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.165  -2.045   0.205  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.641  -3.123   0.730  0.00  0.00           O+0
HETATM   41  N   UNK     0      -7.354  -0.863   0.975  0.00  0.00           N+0
HETATM   42  C   UNK     0      -8.598  -0.682   1.746  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.330   0.156   1.033  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.635   1.439   0.352  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.779   2.222   0.772  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.671   3.211   1.718  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.747   3.984   2.104  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.959   3.747   1.516  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.085   4.497   1.867  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.087   2.749   0.555  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.005   1.995   0.188  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.884   0.245   2.442  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.520   0.968   3.245  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.781  -0.462   2.846  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.565  -1.836   2.858  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.522   0.567  -0.775  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.637  -0.030  -2.151  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.867   1.972  -0.925  0.00  0.00           C+0
HETATM   59  H   UNK     0      14.764  -2.492  -0.344  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.968  -1.963   1.210  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.467  -3.544   0.470  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.197  -1.411  -1.500  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.969  -2.498  -0.782  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.674  -1.099   1.172  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.013   0.009   0.716  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.797   0.916   0.262  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.639   0.638  -1.353  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.296  -1.655  -1.429  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.499  -1.083   0.076  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.443   0.406  -2.608  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.151  -0.654  -1.959  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.162   0.793   0.161  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.305   1.882  -0.611  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.150   2.872  -0.915  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.859   2.411  -2.469  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.523   2.044  -2.536  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.400   0.509  -2.684  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.527   0.834  -1.929  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.439  -0.699   0.718  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.790   0.899   1.582  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.918   1.924   0.135  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.654   0.811   3.146  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.479   2.059   4.278  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.623   3.942   3.225  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.562   4.708   0.963  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.765   3.460  -0.127  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.113  -1.260  -1.229  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.559   0.549   1.078  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.294  -0.521   0.852  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.594  -2.625   2.768  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.831  -4.450   2.221  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.368  -5.115   0.099  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.573  -1.181  -1.459  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.854  -1.181  -1.693  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.767  -4.209  -1.445  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.936  -2.222  -1.217  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.117  -3.203  -2.702  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.000  -4.086  -1.185  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.515  -3.785  -3.871  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.083  -2.083  -3.621  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.744  -3.339  -3.574  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.623  -1.546   2.460  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.485  -0.735   1.121  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.545   0.214   2.361  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.441  -0.250   0.417  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.663   2.046   0.423  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.696   1.294  -0.782  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.710   3.406   2.180  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.599   4.752   2.858  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.246   5.334   1.330  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.054   2.537   0.068  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.116   1.195  -0.577  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.423  -2.143   3.927  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.489  -2.428   2.569  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.542   0.809  -0.429  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.238   0.726  -2.745  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.652  -0.116  -2.681  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.225  -0.942  -2.139  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.653   2.659  -1.312  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.058   1.924  -1.686  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.571   2.313   0.067  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   64   65                                             
CONECT    4    3    5   66   67                                             
CONECT    5    4    6   68   69                                             
CONECT    6    5    7   70   71                                             
CONECT    7    6    8   72   73                                             
CONECT    8    7    9   74   75                                             
CONECT    9    8   10   76   77                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   78                                                  
CONECT   13   12   14   22   79                                             
CONECT   14   13   15   80   81                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   82                                                  
CONECT   17   16   18   83                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   84                                                       
CONECT   20   18   21   85                                                  
CONECT   21   20   15   86                                                  
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   87                                                  
CONECT   25   24   26   56   88                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   89                                                  
CONECT   29   28   30   55   90                                             
CONECT   30   29   31   91                                                  
CONECT   31   30   32   92                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   93                                                  
CONECT   35   34   36   39   94                                             
CONECT   36   35   37   38   95                                             
CONECT   37   36   96   97   98                                             
CONECT   38   36   99  100  101                                             
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41  102  103  104                                             
CONECT   43   41   44   52  105                                             
CONECT   44   43   45  106  107                                             
CONECT   45   44   46   51                                                  
CONECT   46   45   47  108                                                  
CONECT   47   46   48  109                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  110                                                       
CONECT   50   48   51  111                                                  
CONECT   51   50   45  112                                                  
CONECT   52   43   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   29  113  114                                             
CONECT   56   25   57   58  115                                             
CONECT   57   56  116  117  118                                             
CONECT   58   56  119  120  121                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
CONECT  117   57                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  246    0
END

RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   13.8155   -2.5320    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7608   -1.7540   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2037   -0.6443    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718    0.1341   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242   -0.7496   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    0.0248   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    1.1830   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    1.9683   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    1.3232   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    0.7709   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    0.4855    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.5648   -0.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.0469    0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4992    1.2549    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.0122    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    1.6676    2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743    2.3462    3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289    3.4710    2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    4.1421    3.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0851    4.4971    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9677   -1.9632    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4666   -3.5441    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1967   -1.4110   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  2  0
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 18 20  1  0
 20 21  2  0
 13 22  1  0
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 31 32  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₄H₆₃N₅O₉

Average Mass

806.0140 Da

Monoisotopic Mass

805.46258 Da

IUPAC Name

N-[(1S)-2-(4-hydroxyphenyl)-1-[(1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]decanamide

Traditional Name

N-[(1S)-2-(4-hydroxyphenyl)-1-[(1-{[(3S,6S,9Z,11R)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl]decanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C/1)C(C)C

InChI Identifier

InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/b24-19-/t32-,35+,36+,39+,40+/m1/s1

InChI Key

PSHAGCOWUBTMAT-SOSAOQAMSA-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
Thalassospira sp. CNJ-328	NPAtlas	23270364

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	4.98	ALOGPS
logP	5.76	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.47 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	220.42 m³·mol⁻¹	ChemAxon
Polarizability	89.73 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Showing NP-Card for Thalassospiramide C1 (NP0011372)

MOL for NP0011372 (Thalassospiramide C1)

3D MOL for NP0011372 (Thalassospiramide C1)

3D SDF for NP0011372 (Thalassospiramide C1)

3D-SDF for NP0011372 (Thalassospiramide C1)

PDB for NP0011372 (Thalassospiramide C1)

3D PDB for NP0011372 (Thalassospiramide C1)

SMILES for NP0011372 (Thalassospiramide C1)

INCHI for NP0011372 (Thalassospiramide C1)

Structure for NP0011372 (Thalassospiramide C1)

3D Structure for NP0011372 (Thalassospiramide C1)