NP-MRD: Showing NP-Card for Antibiotic X 14868A (NP0062168)

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Record Information

Version

2.0

Created at

2022-04-28 06:49:49 UTC

Updated at

2022-04-28 06:49:49 UTC

NP-MRD ID

NP0062168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic X 14868A

Description

2-[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-3'-{[(2S,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5'-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Antibiotic X 14868A is found in Nocardia sp. X-14868. Based on a literature review very few articles have been published on 2-[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-3'-{[(2S,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5'-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208492D          

 64 70  0  0  1  0            999 V2000
    2.9195   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1522    1.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    2.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4969    2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4965    3.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6848    4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5186    6.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4862    5.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9276    3.7962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1172    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    4.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599    5.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    3.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3525    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1570   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  1  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  6  0  0  0
 12 14  1  6  0  0  0
 12 15  1  1  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 29 33  1  6  0  0  0
 28 34  1  6  0  0  0
 28 35  1  1  0  0  0
 22 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 37 42  1  0  0  0  0
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 40 45  1  1  0  0  0
 45 46  1  0  0  0  0
 39 47  1  1  0  0  0
  1 48  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  1  0  0  0
 52 60  1  1  0  0  0
 51 61  1  6  0  0  0
 61 62  1  0  0  0  0
 50 63  1  1  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

144150  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282208492D          

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M  END
> <DATABASE_ID>
NP0062168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2C[C@@H](O[C@H]2[C@]2(C)CC[C@@H](O2)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@H](C)[C@@H]3O[C@](O)(CC(O)=O)[C@@H](C)[C@H](OC)[C@H]3OC)O2)[C@H]2O[C@@](C)(O)[C@H](C)C[C@@H]2C)O[C@@H](C)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46+,47+/m0/s1

> <INCHI_KEY>
RWVUEZAROXKXRT-NYOVPSPISA-N

> <FORMULA>
C47H80O17

> <MOLECULAR_WEIGHT>
917.14

> <EXACT_MASS>
916.539551116

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.37094516773482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-3'-{[(2S,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5'-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
4.773507452666665

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.601708936684355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007434245318878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289581892304097

> <JCHEM_POLAR_SURFACE_AREA>
208.74999999999997

> <JCHEM_REFRACTIVITY>
227.28170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-3'-{[(2S,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5'-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.530   1.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.641   2.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.151   3.245   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.328   4.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.927   5.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.115   4.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.868   4.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.125   6.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.660   6.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.012   7.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.694   8.518   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.529   7.511   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.566  10.052   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.830  10.931   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.701  12.466   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.308  13.121   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.043  12.243   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.172  10.708   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.908   9.829   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.179  14.656   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.230  12.648   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.405  13.835   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.666   5.055   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.179   5.343   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.185   4.178   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.698   4.466   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.204   5.920   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.198   7.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.685   6.798   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.705   8.541   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.698   9.706   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.717   6.209   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.224   7.663   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.704   3.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.760  -3.231   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.300  -3.231   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.760  -0.564   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.606   0.252   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.552   1.791   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.858   2.608   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.192   2.514   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.354   0.975   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.070  -4.565   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      11.610  -4.565   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.990  -4.565   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.760  -5.898   0.000  0.00  0.00           C+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   13                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12    4                                                       
CONECT   14   12                                                            
CONECT   15   12   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   21                                             
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   17                                                            
CONECT   21   17   22   25                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34   35                                             
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34   28                                                            
CONECT   35   28                                                            
CONECT   36   22   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46                                                       
CONECT   46   45                                                            
CONECT   47   39                                                            
CONECT   48    1                                                            
CONECT   49    1   50   54                                                  
CONECT   50   49   51   63                                                  
CONECT   51   50   52   61                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   55   59                                             
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   53                                                            
CONECT   60   52                                                            
CONECT   61   51   62                                                       
CONECT   62   61                                                            
CONECT   63   50   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Value	Source
2-[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'r,3's,5R,5'r)-3'-{[(2S,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5'-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetate	Generator

Chemical Formula

C₄₇H₈₀O₁₇

Average Mass

917.1400 Da

Monoisotopic Mass

916.53955 Da

IUPAC Name

Traditional Name

[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-3'-{[(2S,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5'-[(2S,3S,5R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-2-methyl-[2,2'-bioxolane]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2C[C@@H](O[C@H]2[C@]2(C)CC[C@@H](O2)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@H](C)[C@@H]3O[C@](O)(CC(O)=O)[C@@H](C)[C@H](OC)[C@H]3OC)O2)[C@H]2O[C@@](C)(O)[C@H](C)C[C@@H]2C)O[C@@H](C)[C@H]1OC

InChI Identifier

InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46+,47+/m0/s1

InChI Key

RWVUEZAROXKXRT-NYOVPSPISA-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
Nocardia sp. X-14868	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
C-glycosyl compound
Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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
logP	2.22	ALOGPS
logP	4.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	227.28 m³·mol⁻¹	ChemAxon
Polarizability	100.37 Å³	ChemAxon
Number of Rings	7	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163053449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antibiotic X 14868A (NP0062168)

MOL for NP0062168 (Antibiotic X 14868A)

3D MOL for NP0062168 (Antibiotic X 14868A)

3D SDF for NP0062168 (Antibiotic X 14868A)

3D-SDF for NP0062168 (Antibiotic X 14868A)

PDB for NP0062168 (Antibiotic X 14868A)

3D PDB for NP0062168 (Antibiotic X 14868A)

SMILES for NP0062168 (Antibiotic X 14868A)

INCHI for NP0062168 (Antibiotic X 14868A)

Structure for NP0062168 (Antibiotic X 14868A)

3D Structure for NP0062168 (Antibiotic X 14868A)