NP-MRD: Showing NP-Card for ({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid (NP0249565)

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Record Information

Version

2.0

Created at

2022-09-07 12:09:38 UTC

Updated at

2022-09-07 12:09:38 UTC

NP-MRD ID

NP0249565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid

Description

Viranamycin B 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. Based on a literature review very few articles have been published on Viranamycin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214092D          

 59 61  0  0  0  0            999 V2000
    2.0210    5.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    3.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    3.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    1.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -7.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    2.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    5.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    3.2615    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  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 30 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 25 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  2  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   13.0163    0.0601   -3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1931   -0.2348   -2.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025   -0.5482   -2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -0.5259   -4.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2561   -0.9248   -1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4131   -0.1418   -0.5789 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6573   -0.7484    0.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7275   -1.8159    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480    0.2420    1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9446    0.8437    0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9206   -0.0683    0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6798    0.1659   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    0.3770    0.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0058    1.7083    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.4165   -0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7356   -1.8897   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.2821   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.5006    1.1318    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538   -0.8587    1.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6543   -2.1835    2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198   -0.3188    2.9769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6546    1.1034    3.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4866   -0.1480   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072214092D          

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M  END
> <DATABASE_ID>
NP0249565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(O)C(C)C\C(C)=C\C=C\C(OC)C(OC(=O)\C(OC)=C\C(\C)=C\C(C)C1O)C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(O)=N)C(C)O2)C(C)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H73NO14/c1-13-31-37(47)24(4)17-22(2)15-14-16-33(53-11)40(57-42(50)34(54-12)19-23(3)18-25(5)38(31)48)27(7)39(49)28(8)44(52)21-35(26(6)29(9)59-44)56-36-20-32(46)41(30(10)55-36)58-43(45)51/h14-16,18-19,24-33,35-41,46-49,52H,13,17,20-21H2,1-12H3,(H2,45,51)/b16-14+,22-15+,23-18+,34-19-

> <INCHI_KEY>
IQDQMKRHOJUEEN-SDZJFZHQSA-N

> <FORMULA>
C44H73NO14

> <MOLECULAR_WEIGHT>
840.061

> <EXACT_MASS>
839.503106035

> <ALOGPS_LOGP>
3.89

> <ALOGPS_LOGS>
-4.68

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.773  10.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.762   9.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.236   7.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.226   6.623   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.742   6.890   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.699   5.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.689   3.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.182   4.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.656   3.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.646   2.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.139   3.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.612   1.747   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.602   0.567   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.119   0.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.904   1.479   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.431   0.032   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.894   2.659   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.411   2.392   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.938   0.945   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.948  -0.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.454   0.677   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.444   1.857   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.981  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.497  -1.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.991  -1.950   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.325  -2.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.658  -5.030   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.658  -6.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.325  -7.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.325  -8.880   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.991  -9.650   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.658  -9.650   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.658 -11.190   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.992 -11.960   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -8.992 -13.500   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -10.326 -11.190   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.992  -8.880   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.326  -9.650   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.992  -7.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.991  -5.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.991  -6.570   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.324  -5.030   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.657  -2.720   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.401   3.571   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.917   3.304   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.907   4.484   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.874   5.019   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.357   5.286   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.831   6.733   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.314   7.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.676   5.821   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.213   8.448   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.729   8.715   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.256  10.162   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.719   7.535   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.192   6.088   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   46                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   30                                                       
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   25                                                       
CONECT   47   18   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    3   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₃NO₁₄

Average Mass

840.0610 Da

Monoisotopic Mass

839.50311 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1C(O)C(C)C\C(C)=C\C=C\C(OC)C(OC(=O)\C(OC)=C\C(\C)=C\C(C)C1O)C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(O)=N)C(C)O2)C(C)C(C)O1

InChI Identifier

InChI=1S/C44H73NO14/c1-13-31-37(47)24(4)17-22(2)15-14-16-33(53-11)40(57-42(50)34(54-12)19-23(3)18-25(5)38(31)48)27(7)39(49)28(8)44(52)21-35(26(6)29(9)59-44)56-36-20-32(46)41(30(10)55-36)58-43(45)51/h14-16,18-19,24-33,35-41,46-49,52H,13,17,20-21H2,1-12H3,(H2,45,51)/b16-14+,22-15+,23-18+,34-19-

InChI Key

IQDQMKRHOJUEEN-SDZJFZHQSA-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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carbamic acid ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
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

C00017199

Chemspider ID

4943186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid (NP0249565)

MOL for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

3D MOL for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

3D SDF for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

3D-SDF for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

PDB for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

3D PDB for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

SMILES for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

INCHI for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

Structure for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)

3D Structure for NP0249565 (({6-[(2-{4-[(4e,6e,14e,16z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5,6-dimethyloxan-4-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)methanimidic acid)