Np mrd loader

Showing NP-Card for Etnangien (NP0007089)

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Record Information
Version2.0
Created at2020-12-09 03:58:48 UTC
Updated at2021-07-15 16:56:38 UTC
NP-MRD IDNP0007089
Secondary Accession NumbersNone
Natural Product Identification
Common NameEtnangien
Provided ByNPAtlasNPAtlas Logo
Description Etnangien is found in Sorangium, Sorangium cellulosum and Sorangium cellulosum So ce750. Etnangien was first documented in 2007 (PMID: 17547459).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007089 (Etnangien)


  Mrv1652307012119093D          

136136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0007089 (Etnangien)

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0007089 (Etnangien)


  Mrv1652307012119093D          

136136  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007089

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15-,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37+,38-,39+,40-,41-,42-,43+,44+,45+,48+,49+/m0/s1

> <INCHI_KEY>
VHPBIOVAVQXSJO-WJPQJQPFSA-N

> <FORMULA>
C49H76O11

> <MOLECULAR_WEIGHT>
841.136

> <EXACT_MASS>
840.538763267

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
99.54752530599222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6S,8E,10E,12E,14E,16E,18E,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2R,4S,8R,10Z,12Z,15S,16R,17R,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
5.917893208666666

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.935500173474619

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.711317525646426

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4931656424603097

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
248.68780000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6S,8E,10E,12E,14E,16E,18E,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2R,4S,8R,10Z,12Z,15S,16R,17R,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007089 (Etnangien)

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
   -5.2605    0.6485   -2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9912    0.3084    0.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1773    0.7422    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007089 (Etnangien)

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      -5.261   0.649  -2.988  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.559   1.327  -1.835  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.032   2.635  -2.021  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.408   2.714  -1.395  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.350   3.480  -2.239  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.512   3.982  -1.774  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.974   3.841  -0.416  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.530   2.739   0.077  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.759   1.490  -0.677  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.991   0.308   0.281  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.177   0.742   1.156  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.761   0.027   1.068  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.123   0.178   2.426  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.143  -1.346   0.852  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.862  -2.053  -0.287  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.744  -1.117   0.413  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.344  -2.249  -0.340  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.704  -0.801   1.393  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.953  -1.038   2.828  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.338  -1.416   1.034  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.992  -2.363   1.973  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.254  -0.326   1.047  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.020  -0.750   1.742  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.899  -1.998   1.912  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.130   0.153   2.140  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.017   1.223   2.988  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.530   1.623   2.944  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.058   1.920   1.542  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.358   0.646   3.649  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.258   0.524   4.979  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.610   0.352   3.006  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.465  -0.614   3.487  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.047  -1.301   4.685  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.593  -0.910   2.666  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.544  -1.833   2.929  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.548  -1.956   1.955  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.563  -2.808   1.823  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.374  -2.556   0.623  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.463  -3.464   0.276  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.094  -3.101  -0.797  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.092  -3.589  -1.609  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.470  -2.837  -2.714  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.432  -3.065  -3.623  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.628  -2.119  -4.733  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.822  -1.307  -4.830  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.598  -0.583  -6.118  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.183  -1.623  -4.792  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.925  -1.837  -3.687  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.325  -1.766  -2.358  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.382  -2.050  -3.891  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.177  -0.970  -3.256  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.077  -0.842  -1.815  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.906  -1.576  -1.105  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.258  -0.069  -1.043  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.018   2.256   3.114  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.484   3.221   2.153  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.986   4.545   2.414  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.533   2.997   0.681  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.951   3.067   0.162  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.024   3.518  -1.282  0.00  0.00           C+0
HETATM   61  H   UNK     0      -6.195   0.573  -3.585  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.528   1.165  -3.661  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.793  -0.325  -2.748  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.071   2.851  -3.088  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.379   3.207  -0.422  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.786   1.699  -1.234  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.138   3.666  -3.305  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.094   4.578  -2.502  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.921   4.696   0.269  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.831   2.806   1.147  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.802   1.628  -1.139  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.049   1.274  -1.473  0.00  0.00           H+0
HETATM   73  H   UNK     0     -11.357  -0.510  -0.352  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.841   1.409   0.542  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.800   1.210   2.072  0.00  0.00           H+0
HETATM   76  H   UNK     0     -12.763  -0.174   1.350  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.999   0.834   0.912  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.902   1.040   2.783  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.276  -1.888   1.812  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.329  -3.010  -0.568  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.778  -1.402  -1.178  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.895  -2.361  -0.038  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.815  -0.307  -0.377  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.535  -2.107  -1.301  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.516   0.325   1.304  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.021  -1.374   3.369  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.729  -1.748   3.116  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.235  -0.073   3.356  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.325  -1.835   0.020  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.319  -3.234   1.705  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.749   0.514   1.626  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.094   0.051   0.020  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.017   0.759   4.104  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.447   2.577   3.566  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.014   0.948   0.944  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.925   2.454   1.523  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.758   2.517   0.941  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.259  -0.395   3.340  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.589   0.169   5.311  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.947   0.857   2.124  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.780  -2.084   4.946  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.068  -0.616   5.595  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.020  -1.691   4.649  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.751  -0.328   1.723  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.472  -2.303   3.900  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.577  -1.199   1.096  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.696  -3.523   2.546  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.262  -1.758   0.009  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.404  -4.131   1.149  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.852  -2.049  -1.269  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.439  -4.545  -1.251  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.951  -1.857  -2.976  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.025  -3.933  -3.506  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.671  -1.500  -4.835  0.00  0.00           H+0
HETATM  115  H   UNK     0      11.564  -2.711  -5.733  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.639  -0.363  -4.139  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.915   0.087  -5.964  0.00  0.00           H+0
HETATM  118  H   UNK     0      14.758  -1.725  -5.758  0.00  0.00           H+0
HETATM  119  H   UNK     0      13.561  -2.623  -2.275  0.00  0.00           H+0
HETATM  120  H   UNK     0      13.883  -0.830  -2.040  0.00  0.00           H+0
HETATM  121  H   UNK     0      15.042  -2.121  -1.550  0.00  0.00           H+0
HETATM  122  H   UNK     0      16.633  -3.047  -3.376  0.00  0.00           H+0
HETATM  123  H   UNK     0      16.611  -2.190  -4.954  0.00  0.00           H+0
HETATM  124  H   UNK     0      18.241  -1.065  -3.615  0.00  0.00           H+0
HETATM  125  H   UNK     0      16.775   0.009  -3.735  0.00  0.00           H+0
HETATM  126  H   UNK     0      16.570   0.452  -0.220  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.946   1.734   3.555  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.701   2.872   4.055  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.610   3.406   2.429  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.258   4.725   3.361  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.012   2.108   0.354  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.044   3.923   0.215  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.500   2.122   0.205  0.00  0.00           H+0
HETATM  134  H   UNK     0      -5.517   3.848   0.760  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.027   3.344  -1.749  0.00  0.00           H+0
HETATM  136  H   UNK     0      -5.269   4.575  -1.368  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   60   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67                                                  
CONECT    6    5    7   68                                                  
CONECT    7    6    8   69                                                  
CONECT    8    7    9   70                                                  
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   12   73                                             
CONECT   11   10   74   75   76                                             
CONECT   12   10   13   14   77                                             
CONECT   13   12   78                                                       
CONECT   14   12   15   16   79                                             
CONECT   15   14   80   81   82                                             
CONECT   16   14   17   18   83                                             
CONECT   17   16   84                                                       
CONECT   18   16   19   20   85                                             
CONECT   19   18   86   87   88                                             
CONECT   20   18   21   22   89                                             
CONECT   21   20   90                                                       
CONECT   22   20   23   91   92                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   55   93                                             
CONECT   27   26   28   29   94                                             
CONECT   28   27   95   96   97                                             
CONECT   29   27   30   31   98                                             
CONECT   30   29   99                                                       
CONECT   31   29   32  100                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32  101  102  103                                             
CONECT   34   32   35  104                                                  
CONECT   35   34   36  105                                                  
CONECT   36   35   37  106                                                  
CONECT   37   36   38  107                                                  
CONECT   38   37   39  108                                                  
CONECT   39   38   40  109                                                  
CONECT   40   39   41  110                                                  
CONECT   41   40   42  111                                                  
CONECT   42   41   43  112                                                  
CONECT   43   42   44  113                                                  
CONECT   44   43   45  114  115                                             
CONECT   45   44   46   47  116                                             
CONECT   46   45  117                                                       
CONECT   47   45   48  118                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  119  120  121                                             
CONECT   50   48   51  122  123                                             
CONECT   51   50   52  124  125                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  126                                                       
CONECT   55   26   56  127  128                                             
CONECT   56   55   57   58  129                                             
CONECT   57   56  130                                                       
CONECT   58   56   59  131  132                                             
CONECT   59   58   60  133  134                                             
CONECT   60   59    3  135  136                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   51                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   58                                                            
CONECT  132   58                                                            
CONECT  133   59                                                            
CONECT  134   59                                                            
CONECT  135   60                                                            
CONECT  136   60                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  272    0
END
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3D PDB for NP0007089 (Etnangien)

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SMILES for NP0007089 (Etnangien)
[H]OC(=O)C([H])([H])C([H])([H])C(=C(/[H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C1([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0007089 (Etnangien)
InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15-,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37+,38-,39+,40-,41-,42-,43+,44+,45+,48+,49+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H76O11
Average Mass841.1360 Da
Monoisotopic Mass840.53876 Da
IUPAC Name(4E,6S,8E,10E,12E,14E,16E,18E,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2R,4S,8R,10Z,12Z,15S,16R,17R,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
Traditional Name(4E,6S,8E,10E,12E,14E,16E,18E,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2R,4S,8R,10Z,12Z,15S,16R,17R,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
CAS Registry NumberNot Available
SMILES
COC1CCCC(O)CC(OC(=O)CC(O)C(C)C(O)C(C)C(O)C(C)C\C=C/C=C\C1)C(C)C(O)\C=C(/C)\C=C\C=C\C=C\C=C\C=C\CC(O)\C=C(/C)CCC(O)=O
InChI Identifier
InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15-,19-14+,20-16-,22-17+,34-31+,35-30+
InChI KeyVHPBIOVAVQXSJO-WJPQJQPFSA-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
SorangiumNPAtlas
Sorangium cellulosumLOTUS Database
Sorangium cellulosum So ce750-
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
logP5.62ALOGPS
logP5.92ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity248.69 m³·mol⁻¹ChemAxon
Polarizability99.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Irschik H, Schummer D, Hofle G, Reichenbach H, Steinmetz H, Jansen R: Etnangien, a macrolide-polyene antibiotic from Sorangium cellulosum that inhibits nucleic acid polymerases. J Nat Prod. 2007 Jun;70(6):1060-3. doi: 10.1021/np070115h. Epub 2007 Jun 5. [PubMed:17547459  ]