NP-MRD: Showing NP-Card for C-17-epi-Deoxy-0,8-salinomycin (NP0023312)

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Record Information

Version

2.0

Created at

2021-01-06 08:24:48 UTC

Updated at

2021-07-15 17:41:25 UTC

NP-MRD ID

NP0023312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-17-epi-Deoxy-0,8-salinomycin

Provided By

NPAtlas

Description

C-17-epi-Deoxy-0,8-salinomycin is found in Streptomyces albus. Based on a literature review very few articles have been published on Spectrum_000093.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

123127  0  0  0  0            999 V2000
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M  END

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108173D          

123127  0  0  0  0            999 V2000
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   -4.9898   -0.1457    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.7438    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    1.6813   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1530    2.6936    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    1.4720   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0762   -0.9313   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914    1.9895    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4806    1.8112    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7017   -0.0306   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]2([H])O[C@]3(O[C@]4(O[C@@](C([H])([H])[H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C([H])=C3[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
KQXDHUJYNAXLNZ-IBKCOUPJSA-N

> <FORMULA>
C42H70O11

> <MOLECULAR_WEIGHT>
751.011

> <EXACT_MASS>
750.491813074

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.91464286611173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7S,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
7.511846746999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.791985322326738

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452481210241194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374298052209197

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
200.06630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7S,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -1.9744    2.1983   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    1.1671   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.2093   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4676   -0.4085   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.6144   -1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -0.7922    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2772   -1.7185    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.3419    1.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5570    1.2167    1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    1.1111    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9061    2.2554    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    0.5325   -0.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4254    0.0216    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6165    0.0912   -0.4742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5382    0.9860    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8828    1.1764   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6297   -0.1169   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    0.4159    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2310   -0.6689    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5911    1.0197    2.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5152    0.4858   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3416    0.0028   -2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -0.4389   -1.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7064   -1.8618   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.7309   -0.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1835   -0.0132   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.0111    0.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7738    1.2933    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    2.2199    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    2.0406    1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0186    1.9482    1.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    0.8834    0.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7825    1.3871   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.2782   -2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    0.1384   -1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1156   -1.1401   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    0.0861   -1.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.974   2.198  -1.404  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.894   1.167  -1.288  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.163   0.209  -0.064  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468  -0.409  -0.393  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.599  -0.614  -1.630  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.566  -0.792   0.488  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.277  -1.718   1.628  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.389   0.342   1.039  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.557   1.217   1.768  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.241   1.111   0.136  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.906   2.255   1.017  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.402   0.533  -0.545  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.425   0.022   0.256  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.617   0.091  -0.474  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.538   0.986   0.308  0.00  0.00           C+0
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HETATM   17  C   UNK     0     -11.630  -0.117  -0.521  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.782   0.416   1.664  0.00  0.00           C+0
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HETATM   20  O   UNK     0     -10.591   1.020   2.595  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.515   0.486  -1.890  0.00  0.00           C+0
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HETATM   26  O   UNK     0       1.184  -0.013  -0.204  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.009   0.011   0.859  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.774   1.293   1.554  0.00  0.00           C+0
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HETATM   31  O   UNK     0       5.019   1.948   1.969  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.043   0.883   0.045  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.783   1.387  -1.365  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.158   1.278  -2.041  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.727   0.138  -1.259  0.00  0.00           C+0
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HETATM   37  C   UNK     0       7.242   0.086  -1.273  0.00  0.00           C+0
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HETATM   39  C   UNK     0       9.343   1.188  -0.691  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.649   0.007   0.173  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.127   0.252   1.449  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.131  -0.205   0.295  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.457  -1.384   1.157  0.00  0.00           C+0
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HETATM   49  C   UNK     0       1.848  -1.084   1.874  0.00  0.00           C+0
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HETATM   51  C   UNK     0       0.541  -1.778   1.860  0.00  0.00           C+0
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HETATM   80  H   UNK     0      -8.625   1.575  -2.081  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.531  -0.833  -3.343  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.851   0.804  -3.262  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.274  -0.496  -2.134  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.923  -1.949  -0.209  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.906  -2.597  -1.602  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.611  -2.178  -1.831  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.067  -1.032  -1.356  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.817   1.479   2.029  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.466   3.167   2.151  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.220   2.964   0.426  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.661   1.555   2.803  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.045   0.798  -1.913  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.465   2.461  -1.362  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.068   1.103  -3.121  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.669   2.239  -1.788  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.657  -1.406  -2.703  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.069  -0.957  -2.069  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.207  -1.985  -1.058  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.579  -0.213  -2.268  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.388   1.646   0.175  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.691   2.171  -1.565  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.838   2.071  -0.235  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.723   1.044  -1.726  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.033   1.204   1.621  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.543   0.697   0.803  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.565  -0.281  -0.721  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.816  -1.339   2.059  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.378  -2.353   0.628  0.00  0.00           H+0
HETATM  109  H   UNK     0      12.524  -1.257   1.502  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.096  -2.037   0.346  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.390  -2.199  -1.553  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.509  -0.848  -2.451  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.713  -2.410  -2.084  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.938  -0.645   2.916  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.593  -3.078   2.295  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.804  -1.819   2.505  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.409  -2.255   0.847  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.232  -1.304   2.470  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.673  -2.806   2.321  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.929  -2.511   0.395  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.388  -3.736   0.342  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.743  -2.347  -0.849  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.401  -3.455  -1.104  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   25   59                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   60                                             
CONECT    7    6   61   62   63                                             
CONECT    8    6    9   10   64                                             
CONECT    9    8   65                                                       
CONECT   10    8   11   12   66                                             
CONECT   11   10   67   68   69                                             
CONECT   12   10   13   23   70                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   21   71                                             
CONECT   15   14   16   18   72                                             
CONECT   16   15   17   73   74                                             
CONECT   17   16   75   76   77                                             
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   78                                                       
CONECT   21   14   22   79   80                                             
CONECT   22   21   23   81   82                                             
CONECT   23   22   24   12   83                                             
CONECT   24   23   84   85   86                                             
CONECT   25    3   26   52   87                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   49   48                                             
CONECT   28   27   29   88                                                  
CONECT   29   28   30   89                                                  
CONECT   30   29   31   32   90                                             
CONECT   31   30   91                                                       
CONECT   32   30   33   48   47                                             
CONECT   33   32   34   92   93                                             
CONECT   34   33   35   94   95                                             
CONECT   35   34   36   37   47                                             
CONECT   36   35   96   97   98                                             
CONECT   37   35   38   46   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38   40  102  103                                             
CONECT   40   39   41   42   44                                             
CONECT   41   40  104                                                       
CONECT   42   40   43  105  106                                             
CONECT   43   42  107  108  109                                             
CONECT   44   40   45   46  110                                             
CONECT   45   44  111  112  113                                             
CONECT   46   44   37                                                       
CONECT   47   35   32                                                       
CONECT   48   32   27                                                       
CONECT   49   27   50   51  114                                             
CONECT   50   49  115  116  117                                             
CONECT   51   49   52  118  119                                             
CONECT   52   51   53   25  120                                             
CONECT   53   52  121  122  123                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  254    0
END

RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -1.9744    2.1983   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    1.1671   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.2093   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4676   -0.4085   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -0.6144   -1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -0.7922    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2772   -1.7185    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.3419    1.0389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5570    1.2167    1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    1.1111    0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9061    2.2554    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    0.5325   -0.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4254    0.0216    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6165    0.0912   -0.4742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5382    0.9860    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8828    1.1764   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6297   -0.1169   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    0.4159    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2310   -0.6689    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5911    1.0197    2.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5152    0.4858   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3416    0.0028   -2.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -0.4389   -1.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7064   -1.8618   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.7309   -0.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1835   -0.0132   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.0111    0.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7738    1.2933    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    2.2199    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    2.0406    1.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0186    1.9482    1.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    0.8834    0.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7825    1.3871   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    1.2782   -2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    0.1384   -1.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1156   -1.1401   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    0.0861   -1.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8486    1.3684   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    1.1880   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492    0.0069    0.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1273    0.2521    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1307   -0.2049    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4574   -1.3844    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -1.2068   -0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4270   -1.6399   -1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -0.9218   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    0.4633    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.1649    0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.0836    1.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9492   -2.1203    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.7781    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -2.0058    0.4784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9908   -2.9427   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    1.7909   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.1251   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    2.4087   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    0.5328   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    1.6900   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.7736    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.4238   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.7265    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -1.3923    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -1.7772    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898   -0.1457    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    0.7438    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479    1.6813   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    2.9521    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    1.7451    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    2.6936    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    1.4720   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0762   -0.9313   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914    1.9895    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4806    1.8112    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8166    1.7586   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7017   -0.0306   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6635   -0.3298   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2083   -0.9571    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4141    2.0130    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199    0.0436   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6252    1.5745   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5311   -0.8327   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    0.8035   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.4957   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9235   -1.9490   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064   -2.5967   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -2.1784   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -1.0316   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.4788    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    3.1671    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    2.9639    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    1.5547    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.7977   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    2.4605   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    1.1025   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    2.2392   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -1.4059   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692   -0.9565   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -1.9848   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -0.2133   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    1.6459    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911    2.1707   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382    2.0711   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    1.0440   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0329    1.2036    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5435    0.6974    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5648   -0.2812   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   -1.3394    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776   -2.3530    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5236   -1.2566    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0958   -2.0373    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3901   -2.1990   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -0.8484   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -2.4098   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -0.6445    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -3.0777    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -1.8192    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -2.2551    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -1.3044    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -2.8056    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -2.5107    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -3.7358    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.3470   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -3.4554   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
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 48 27  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate	Generator

Chemical Formula

C₄₂H₇₀O₁₁

Average Mass

751.0110 Da

Monoisotopic Mass

750.49181 Da

IUPAC Name

(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7S,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1OC2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O

InChI Identifier

InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41?,42-/m0/s1

InChI Key

KQXDHUJYNAXLNZ-IBKCOUPJSA-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
Streptomyces albus	NPAtlas	893229

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	4.48	ALOGPS
logP	7.51	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	200.07 m³·mol⁻¹	ChemAxon
Polarizability	84.91 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA003907

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5034797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6602450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for C-17-epi-Deoxy-0,8-salinomycin (NP0023312)

MOL for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

3D MOL for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

3D SDF for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

3D-SDF for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

PDB for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

3D PDB for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

SMILES for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

INCHI for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

Structure for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)

3D Structure for NP0023312 (C-17-epi-Deoxy-0,8-salinomycin)