NP-MRD: Showing NP-Card for Chlorotonil B (NP0014707)

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Record Information

Version

2.0

Created at

2021-01-05 23:48:25 UTC

Updated at

2021-07-15 17:18:00 UTC

NP-MRD ID

NP0014707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorotonil B

Provided By

NPAtlas

Description

Chlorotonil B is found in Sorangium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120053D          

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    4.2602    2.8189   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.5644   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.8451   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.6700   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.3735    0.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5605   -0.6916    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -2.7004    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -3.1199   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.4246   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.5788   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -1.1744   -1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3570    1.8412    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.1680   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.4492    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.6805    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.7620    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.0706    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    1.1928    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    4.0287    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.5646    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.7431    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    2.9325   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    2.3658    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.7018    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.4315    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.3370    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    0.1907    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -3.3101    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -4.1571   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -2.6362   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.1097   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.6852   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.2992   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -2.8173    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.4761   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -2.0323    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.2040    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
 31  2  1  0  0  0  0
 11  6  1  0  0  0  0
 29 10  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  6  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  6  0  0  0
  7 41  1  1  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  1  0  0  0
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 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 23 51  1  1  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  6  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C1=C(Cl)\C(=O)[C@@]([H])(C(=O)O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@]2([H])C([H])=C([H])[C@]3([H])C([H])([H])C(=C([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H33ClO4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)31-26(30)18(5)24(28)23(27)25(29)22(20)21/h6-12,15-22,29H,13H2,1-5H3/b8-6-,9-7-,25-23-/t15-,16-,17+,18+,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
PRDYFVACIFYQON-GKBHODOKSA-N

> <FORMULA>
C26H33ClO4

> <MOLECULAR_WEIGHT>
445.0

> <EXACT_MASS>
444.2067372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.31328936957656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2-chloro-1-hydroxy-4,7,12,16,18-pentamethyl-3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-3,5-dione

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.605441947333333

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.89605641270442

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.920340336350256

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0235373472106435

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
129.9431

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2-chloro-1-hydroxy-4,7,12,16,18-pentamethyl-4H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -1.1507   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3982   -0.2095    1.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5037    0.9680    0.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6705    4.5290   -1.5639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.5605   -0.6916    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -2.7004    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -3.1199   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.4246   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2717   -1.1744   -1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8183    3.3275    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    1.8412    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.1680   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.4492    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4669   -1.1097   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2400   -1.2040    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 14  2  0
 14 15  1  0
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 18 20  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31  2  1  0
 11  6  1  0
 29 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  6
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  1
  8 42  1  0
  9 43  1  0
 10 44  1  1
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 13 46  1  0
 18 47  1  1
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 23 51  1  1
 24 52  1  0
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 28 58  1  0
 29 59  1  6
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.680  -1.151  -0.594  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.443  -0.409  -0.137  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.224   0.766  -0.692  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.978   1.575  -0.271  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.438   2.308   0.938  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.954   0.506  -0.046  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.398  -0.210   1.219  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.289  -1.051   1.729  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.075  -1.095   1.240  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.359  -0.244   0.030  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.504   0.968   0.111  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.208   2.243  -0.431  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.262   3.235  -0.332  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.828   2.779  -1.016  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.671   4.529  -1.564  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       2.038   2.122  -1.204  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.296   1.739  -2.437  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.172   1.736  -0.322  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.260   2.819  -0.212  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.921   0.564  -0.840  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.807   0.845  -1.735  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.711  -0.670  -0.430  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.801  -1.373   0.740  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.561  -0.692   2.026  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.101  -2.700   0.656  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.488  -3.120  -0.438  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.372  -2.425  -1.685  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.385  -1.579  -1.918  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.272  -1.174  -1.086  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.501  -2.477  -0.768  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.604  -1.060   0.881  0.00  0.00           C+0
HETATM   32  H   UNK     0      -6.086  -0.718  -1.530  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.435  -1.054   0.187  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.417  -2.205  -0.836  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.912   1.147  -1.427  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.822   2.188  -1.187  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.742   2.439   1.758  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.818   3.328   0.637  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.357   1.841   1.409  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.072  -0.168  -0.930  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.702   0.449   2.026  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.550  -1.681   2.599  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.622  -1.762   1.727  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.329   0.071   0.349  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.496   1.193   1.239  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.100   4.029   0.276  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.923   1.565   0.725  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.870   3.743   0.226  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.684   2.933  -1.212  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.029   2.366   0.448  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.912  -1.702   0.798  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.532  -0.432   2.285  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.904  -1.337   2.901  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.266   0.191   2.116  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.110  -3.310   1.532  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.112  -4.157  -0.311  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.101  -2.636  -2.536  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.467  -1.110  -2.942  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.469  -0.685  -1.811  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.028  -3.299  -1.386  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.322  -2.817   0.264  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.530  -2.476  -1.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.243  -2.032   0.493  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.240  -1.204   1.792  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   31                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6   36                                             
CONECT    5    4   37   38   39                                             
CONECT    6    4    7   11   40                                             
CONECT    7    6    8   31   41                                             
CONECT    8    7    9   42                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   29   44                                             
CONECT   11   10   12    6   45                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   46                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   47                                             
CONECT   19   18   48   49   50                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   51                                             
CONECT   24   23   52   53   54                                             
CONECT   25   23   26   55                                                  
CONECT   26   25   27   56                                                  
CONECT   27   26   28   57                                                  
CONECT   28   27   29   58                                                  
CONECT   29   28   30   10   59                                             
CONECT   30   29   60   61   62                                             
CONECT   31    7    2   63   64                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -1.1507   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -0.4085   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    0.7657   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.5755   -0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4380    2.3079    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    0.5057   -0.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3982   -0.2095    1.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2885   -1.0510    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -1.0951    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -0.2439    0.0300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5037    0.9680    0.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2076    2.2430   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    3.2345   -0.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.7791   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    4.5290   -1.5639 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    2.1216   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    1.7388   -2.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    1.7363   -0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2602    2.8189   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.5644   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.8451   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -0.6700   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.3735    0.7403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5605   -0.6916    2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -2.7004    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -3.1199   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -2.4246   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.5788   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -1.1744   -1.0859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5008   -2.4774   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -1.0598    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0858   -0.7183   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4350   -1.0538    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173   -2.2053   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    1.1475   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    2.1876   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    2.4390    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183    3.3275    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    1.8412    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.1680   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.4492    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.6805    2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.7620    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.0706    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    1.1928    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    4.0287    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.5646    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.7431    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    2.9325   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    2.3658    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -1.7018    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.4315    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.3370    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659    0.1907    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -3.3101    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -4.1571   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -2.6362   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.1097   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.6852   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.2992   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -2.8173    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.4761   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -2.0323    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.2040    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
  7 31  1  0
 31  2  1  0
 11  6  1  0
 29 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  6
  5 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  1
  8 42  1  0
  9 43  1  0
 10 44  1  1
 11 45  1  1
 13 46  1  0
 18 47  1  1
 19 48  1  0
 19 49  1  0
 19 50  1  0
 23 51  1  1
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  6
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₃ClO₄

Average Mass

445.0000 Da

Monoisotopic Mass

444.20674 Da

IUPAC Name

(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2-chloro-1-hydroxy-4,7,12,16,18-pentamethyl-3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-3,5-dione

Traditional Name

(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2-chloro-1-hydroxy-4,7,12,16,18-pentamethyl-4H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-3,5-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1C=C(C)C[C@H]2C=C[C@@H]3[C@H]([C@H]12)\C(O)=C(Cl)/C(=O)[C@H](C)C(=O)O[C@@H](C)\C=C/C=C\[C@H]3C

InChI Identifier

InChI=1S/C26H33ClO4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)31-26(30)18(5)24(28)23(27)25(29)22(20)21/h6-12,15-22,29H,13H2,1-5H3/b8-6-,9-7-,25-23-/t15-,16-,17+,18+,19-,20+,21-,22-/m1/s1

InChI Key

PRDYFVACIFYQON-GKBHODOKSA-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
Sorangium	NPAtlas	26348978

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	4.65	ALOGPS
logP	5.61	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.92	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	129.94 m³·mol⁻¹	ChemAxon
Polarizability	48.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Chlorotonil B (NP0014707)

MOL for NP0014707 (Chlorotonil B)

3D MOL for NP0014707 (Chlorotonil B)

3D SDF for NP0014707 (Chlorotonil B)

3D-SDF for NP0014707 (Chlorotonil B)

PDB for NP0014707 (Chlorotonil B)

3D PDB for NP0014707 (Chlorotonil B)

SMILES for NP0014707 (Chlorotonil B)

INCHI for NP0014707 (Chlorotonil B)

Structure for NP0014707 (Chlorotonil B)

3D Structure for NP0014707 (Chlorotonil B)