NP-MRD: Showing NP-Card for [(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid (NP0330929)

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Record Information

Version

2.0

Created at

2022-09-12 16:45:25 UTC

Updated at

2022-09-12 16:45:25 UTC

NP-MRD ID

NP0330929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

[(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid was first documented in 1986 (PMID: 2434456). Based on a literature review very few articles have been published on Antibiotic X 14873A (PMID: 8468242).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218452D          

 46 48  0  0  1  0            999 V2000
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   -1.5950   -7.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 46  1  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
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 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 46  5  1  0
 45 13  1  0
 43 30  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  6
  4 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  6
 19 76  1  1
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 21 81  1  0
 24 82  1  6
 25 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  6
 27 87  1  0
 28 88  1  1
 29 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  6
 33 93  1  0
 34 94  1  0
 34 95  1  0
 37 96  1  0
 38 97  1  1
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  1
 42104  1  0
 43105  1  1
 44106  1  0
 44107  1  0
 44108  1  0
M  END


  Mrv1652309122218452D          

 46 48  0  0  1  0            999 V2000
   -0.7700   -8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -8.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -7.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5950   -7.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -6.7801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3100   -7.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -6.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -5.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6380   -5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -5.4526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4729   -4.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -5.1170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7907   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.7894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5037   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4269   -3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999   -3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -6.1670    0.0000 O   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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 28  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  6  0  0  0
 18 45  1  0  0  0  0
 13 45  1  6  0  0  0
 11 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@H](C)[C@H](O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CC(O)=O)[C@H](CC)[C@H](O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O11/c1-11-23(30-18(5)15-32(10,44-30)35(43)19(6)16-33(14-4,46-35)25(36)13-3)28(40)20(7)27(39)21(8)31-22(9)29(41)24(12-2)34(42,45-31)17-26(37)38/h18-25,27,29-31,36,39,41-43H,11-17H2,1-10H3,(H,37,38)/t18-,19+,20-,21-,22-,23-,24+,25-,27+,29+,30-,31+,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
RBJNZOJIUIUXJZ-SKTXWQMBSA-N

> <FORMULA>
C35H62O11

> <MOLECULAR_WEIGHT>
658.87

> <EXACT_MASS>
658.429212816

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
72.79553894423776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid

> <JCHEM_LOGP>
4.905114706999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.77994729653789

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25240490058036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0375608195506283

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
170.34520000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.437 -16.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667 -15.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.437 -13.990   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.977 -13.990   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.667 -12.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.579 -13.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985 -12.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.074 -12.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.913 -10.498   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.058  -9.468   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.407 -10.178   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.883  -8.713   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.000  -9.552   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.476 -11.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.230  -8.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.260  -7.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.940  -5.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.864  -6.253   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.853  -7.967   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.843  -6.788   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.317  -5.341   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.360  -7.055   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.506  -9.232   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.363 -11.512   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   46                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   46                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   45                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   45                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   30   44                                                  
CONECT   44   43                                                            
CONECT   45   18   13                                                       
CONECT   46   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
Antibiotic X-14873a	MeSH

Chemical Formula

C₃₅H₆₂O₁₁

Average Mass

658.8700 Da

Monoisotopic Mass

658.42921 Da

IUPAC Name

2-[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid

Traditional Name

[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolane]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](O)[C@@]1(CC)C[C@@H](C)[C@@](O)(O1)[C@]1(C)C[C@H](C)[C@H](O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CC(O)=O)[C@H](CC)[C@H](O)[C@@H]1C

InChI Identifier

InChI=1S/C35H62O11/c1-11-23(30-18(5)15-32(10,44-30)35(43)19(6)16-33(14-4,46-35)25(36)13-3)28(40)20(7)27(39)21(8)31-22(9)29(41)24(12-2)34(42,45-31)17-26(37)38/h18-25,27,29-31,36,39,41-43H,11-17H2,1-10H3,(H,37,38)/t18-,19+,20-,21-,22-,23-,24+,25-,27+,29+,30-,31+,32-,33+,34-,35+/m0/s1

InChI Key

RBJNZOJIUIUXJZ-SKTXWQMBSA-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

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	4.91	ChemAxon
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	170.35 m³·mol⁻¹	ChemAxon
Polarizability	72.8 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

152339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

174677

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Westley JW, Liu CM, Blount JF, Todaro L, Sello LH, Troupe N: Isolation and characterization of three novel polyether antibiotics and three novel actinomycins as cometabolites of the same Streptomyces sp. X-14873, ATCC 31679. J Antibiot (Tokyo). 1986 Dec;39(12):1704-11. doi: 10.7164/antibiotics.39.1704. [PubMed:2434456 ]
Liu CM, Westley JW, Chu J, Hermann TE, Liu M, Palleroni N: Three novel polyether antibiotics X-14889A, C, and D from a streptomycete. Taxonomy of the producing organism, fermentation production and biological properties of the antibiotics. J Antibiot (Tokyo). 1993 Feb;46(2):275-9. doi: 10.7164/antibiotics.46.275. [PubMed:8468242 ]
LOTUS database [Link]

Showing NP-Card for [(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid (NP0330929)

MOL for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

3D MOL for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

3D SDF for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

3D-SDF for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

PDB for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

3D PDB for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

SMILES for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

INCHI for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

Structure for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)

3D Structure for NP0330929 ([(2s,3r,4r,5s,6r)-3-ethyl-6-[(2s,3s,4s,6r)-6-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyl-2'-hydroxy-5'-[(1s)-1-hydroxypropyl]-2,3',4-trimethyl-[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid)