NP-MRD: Showing NP-Card for 6-deoxyerythronolide B (NP0021803)

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Record Information

Version

2.0

Created at

2021-01-06 07:04:00 UTC

Updated at

2021-07-15 17:37:20 UTC

NP-MRD ID

NP0021803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-deoxyerythronolide B

Provided By

NPAtlas

Description

6-Deoxyerythronolide B is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 6-deoxyerythronolide B is found in Streptomyces, Streptomyces albidoflavus and Streptomyces lividans. 6-deoxyerythronolide B was first documented in 1967 (PMID: 6047629). Based on a literature review very few articles have been published on 6-Deoxyerythronolide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

 65 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105183D          

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   -4.9706    0.5610   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6762   -0.1501    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4214    1.0753    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26  3  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  6  0  0  0
  7 34  1  1  0  0  0
  8 35  1  0  0  0  0
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  9 38  1  6  0  0  0
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 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021803

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

> <INCHI_KEY>
HQZOLNNEQAKEHT-IBBGRPSASA-N

> <FORMULA>
C21H38O6

> <MOLECULAR_WEIGHT>
386.5228

> <EXACT_MASS>
386.266838948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94271182561539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.8691990919999997

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.51129274306135

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.995469734140837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9607687852504743

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
102.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-deoxyerythronolide B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
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 26  3  1  0
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  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  7 34  1  1
  8 35  1  0
  8 36  1  0
  8 37  1  0
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 27 64  1  0
 27 65  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       3.871  -3.064   0.364  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.774  -2.691  -0.584  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.119  -1.369  -0.307  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.554  -1.350   0.951  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.561  -2.061   1.517  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.798  -2.611   2.656  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.800  -2.305   1.001  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.795  -3.726   0.423  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.287  -1.309   0.018  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.535  -1.965  -1.207  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.659  -0.752   0.433  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.640  -1.898   0.196  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.067   0.371  -0.472  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.431   0.234  -0.820  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.902   1.735   0.093  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.783   1.965   1.320  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.509   2.151   0.411  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.735   2.357  -0.875  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.407   3.550  -1.571  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.670   2.725  -0.664  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.153   3.803  -1.040  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.581   1.772   0.034  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.451   2.635   0.924  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.330   1.026  -1.007  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.257   1.874  -1.589  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.047  -0.212  -0.558  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.046   0.038   0.528  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.859  -4.150   0.627  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.855  -2.922  -0.158  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.878  -2.527   1.309  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.119  -2.760  -1.658  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.997  -3.501  -0.510  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.332  -1.277  -1.122  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.512  -2.328   1.853  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.590  -3.673  -0.648  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.019  -4.332   0.890  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.739  -4.256   0.680  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.654  -0.439  -0.130  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.167  -1.399  -1.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.691  -0.523   1.498  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.670  -1.539   0.089  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.613  -2.650   0.987  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.393  -2.429  -0.766  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.522   0.327  -1.436  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.971   0.561  -0.055  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.301   2.451  -0.678  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.809   2.300   1.020  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.791   1.117   2.004  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.341   2.846   1.861  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.585   3.184   0.866  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.002   1.547   1.157  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.853   1.492  -1.527  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.199   3.166  -2.237  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.752   4.235  -0.791  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.621   4.094  -2.163  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.939   1.154   0.678  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.786   3.449   1.347  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.760   2.051   1.810  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.246   3.159   0.399  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.613   0.720  -1.799  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.003   2.123  -2.491  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.667  -0.524  -1.457  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.676  -0.150   1.547  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.945  -0.598   0.385  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.421   1.075   0.390  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4   26   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   34                                             
CONECT    8    7   35   36   37                                             
CONECT    9    7   10   11   38                                             
CONECT   10    9   39                                                       
CONECT   11    9   12   13   40                                             
CONECT   12   11   41   42   43                                             
CONECT   13   11   14   15   44                                             
CONECT   14   13   45                                                       
CONECT   15   13   16   17   46                                             
CONECT   16   15   47   48   49                                             
CONECT   17   15   18   50   51                                             
CONECT   18   17   19   20   52                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   56                                             
CONECT   23   22   57   58   59                                             
CONECT   24   22   25   26   60                                             
CONECT   25   24   61                                                       
CONECT   26   24   27    3   62                                             
CONECT   27   26   63   64   65                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  130    0
END

RDKit          3D

65 65  0  0  0  0  0  0  0  0999 V2000
    3.8710   -3.0643    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -2.6907   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8001   -2.3046    1.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7952   -3.7257    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -1.3094    0.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5347   -1.9648   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -0.7519    0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8980    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.3706   -0.4716 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9020    1.7352    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7826    1.9653    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    2.1510    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    2.3568   -0.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4068    3.5495   -1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    2.7246   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    3.8025   -1.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    1.7724    0.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4509    2.6352    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.0258   -1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2568    1.8739   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -0.2115   -0.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0465    0.0382    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -4.1498    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -2.9223   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1188   -2.7596   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -3.5008   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -1.2772   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -2.3278    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -3.6730   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -4.3315    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -4.2560    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -0.4392   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.3988   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -0.5234    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -1.5393    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129   -2.6500    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -2.4290   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.3270   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.5610   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    2.4510   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090    2.3002    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    1.1166    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3409    2.8465    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    3.1841    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.5470    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.4921   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.1664   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.2354   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    4.0940   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    1.1544    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    3.4487    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.0514    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    3.1594    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    0.7203   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    2.1230   -2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -0.5241   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.1501    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -0.5979    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    1.0753    0.3896 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  3  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  7 34  1  1
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  6
 16 47  1  0
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 16 49  1  0
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 17 51  1  0
 18 52  1  6
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 19 54  1  0
 19 55  1  0
 22 56  1  1
 23 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 25 61  1  0
 26 62  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,5,11-Trihydroxyerythranolid-9-one	ChEBI
6,12-Dideoxy-erythronolide a	ChEBI

Chemical Formula

C₂₁H₃₈O₆

Average Mass

386.5228 Da

Monoisotopic Mass

386.26684 Da

IUPAC Name

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

6-deoxyerythronolide B

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

InChI Identifier

InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

InChI Key

HQZOLNNEQAKEHT-IBBGRPSASA-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	NPAtlas	6047629
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces lividans	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

erythronolide (CHEBI:16089 )
Macrolides and lactone polyketides (C03240 )
Macrolides and lactone polyketides (LMPK04000002 )

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	1.8	ALOGPS
logP	2.87	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	42.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004018

HMDB ID

Not Available

DrugBank ID

DB04070

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108752

KEGG Compound ID

C03240

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121904

PDB ID

Not Available

ChEBI ID

16089

Good Scents ID

Not Available

References

General References

Martin JR, Rosenbrook W: Studies on the biosynthesis of the erythromycins. II. Isolation and structure of a biosynthetic intermediate, 6-deoxyerythronolide B. Biochemistry. 1967 Feb;6(2):435-40. doi: 10.1021/bi00854a010. [PubMed:6047629 ]

Showing NP-Card for 6-deoxyerythronolide B (NP0021803)

MOL for NP0021803 (6-deoxyerythronolide B)

3D MOL for NP0021803 (6-deoxyerythronolide B)

3D SDF for NP0021803 (6-deoxyerythronolide B)

3D-SDF for NP0021803 (6-deoxyerythronolide B)

PDB for NP0021803 (6-deoxyerythronolide B)

3D PDB for NP0021803 (6-deoxyerythronolide B)

SMILES for NP0021803 (6-deoxyerythronolide B)

INCHI for NP0021803 (6-deoxyerythronolide B)

Structure for NP0021803 (6-deoxyerythronolide B)

3D Structure for NP0021803 (6-deoxyerythronolide B)