NP-MRD: Showing NP-Card for (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0149896)

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Record Information

Version

2.0

Created at

2022-09-02 05:51:30 UTC

Updated at

2022-09-02 05:51:30 UTC

NP-MRD ID

NP0149896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Description

Efomycin M 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. (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione was first documented in 2016 (PMID: 26809052). Based on a literature review very few articles have been published on Efomycin M (PMID: 31731388).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207512D          

 52 52  0  0  1  0            999 V2000
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   -1.2624    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9769    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  1  0  0  0
M  END

     RDKit          3D

116116  0  0  0  0  0  0  0  0999 V2000
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   -3.7028    3.2080    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    2.7770    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    4.0301    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9936   -2.0650   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8219   -3.9460   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687   -3.3662    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9247   -1.4158    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
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 50112  1  6
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 51114  1  0
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 52116  1  0
 38 99  1  6
 39100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
M  END


  Mrv1652309022207512D          

 52 52  0  0  1  0            999 V2000
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    2.5449    2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7870    2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    1.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5433    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5433    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    1.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2577    0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    2.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9722    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -0.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2577   -0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -0.7943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6867   -1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -0.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    0.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.0540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2083   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    3.2788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6914    2.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    4.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 24 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  6  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0149896

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,39-,40-,41-,42-/m0/s1

> <INCHI_KEY>
JVUXDWXWTYQXKG-ZAOPXIOWSA-N

> <FORMULA>
C42H64O10

> <MOLECULAR_WEIGHT>
728.964

> <EXACT_MASS>
728.449948261

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.50668046651735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S,6E,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
7.301446262666666

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.742296399439784

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.140319139001015

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9595298660423562

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
209.9180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S,6E,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.023   7.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.023   6.120   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.357   5.350   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.357   3.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.690   3.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.690   1.500   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.024   0.730   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.357   0.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.023   1.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.357  -0.810   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.690  -1.580   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.023  -1.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.023  -3.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.311  -0.810   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.184   0.649   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.083   2.185   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.465   2.866   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.074   3.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.756   4.582   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.292   4.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.750   4.976   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.132   4.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.069   5.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.147   3.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.481   3.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.481   5.447   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.814   3.137   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.814   1.597   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.148   3.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.148   5.447   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.482   3.137   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.815   3.907   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.482   1.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.148   0.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.148  -0.713   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.814  -1.483   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.814  -3.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.482  -1.483   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.482  -3.023   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.815  -0.713   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.642   1.679   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.541   0.142   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.923  -0.539   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.384  -0.873   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.702  -2.254   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.166  -2.154   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.707  -2.649   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.326  -1.967   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.389  -3.189   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.690   6.120   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.024   5.350   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.690   7.660   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   41                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   24   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   14   49                                                  
CONECT   49   48                                                            
CONECT   50    3   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₁₀

Average Mass

728.9640 Da

Monoisotopic Mass

728.44995 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,39-,40-,41-,42-/m0/s1

InChI Key

JVUXDWXWTYQXKG-ZAOPXIOWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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
Fatty alcohol
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Fatty acyl
Dicarboxylic acid or derivatives
Acryloyl-group
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organic oxide
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9236743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11061588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Supong K, Thawai C, Choowong W, Kittiwongwattana C, Thanaboripat D, Laosinwattana C, Koohakan P, Parinthawong N, Pittayakhajonwut P: Antimicrobial compounds from endophytic Streptomyces sp. BCC72023 isolated from rice (Oryza sativa L.). Res Microbiol. 2016 May;167(4):290-298. doi: 10.1016/j.resmic.2016.01.004. Epub 2016 Jan 22. [PubMed:26809052 ]
Gui M, Zhang MX, Wu WH, Sun P: Natural Occurrence, Bioactivity and Biosynthesis of Elaiophylin Analogues. Molecules. 2019 Oct 25;24(21):3840. doi: 10.3390/molecules24213840. [PubMed:31731388 ]
LOTUS database [Link]

Showing NP-Card for (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0149896)

MOL for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D MOL for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D SDF for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D-SDF for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

PDB for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D PDB for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

SMILES for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

INCHI for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

Structure for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D Structure for NP0149896 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s,6e,8s,9r)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)