NP-MRD: Showing NP-Card for n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid (NP0243061)

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Record Information

Version

2.0

Created at

2022-09-07 03:32:11 UTC

Updated at

2022-09-07 03:32:12 UTC

NP-MRD ID

NP0243061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205322D          

 57 59  0  0  0  0            999 V2000
    6.9086    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -4.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -5.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -5.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -4.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -2.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2883    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    6.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5288    7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 11 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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 48 50  1  0  0  0  0
 33 51  1  0  0  0  0
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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
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    1.8001   -5.3446   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0923   -2.4900   -1.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
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 30 91  1  0
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M  END


  Mrv1652309072205322D          

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  1  2  1  0  0  0  0
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 33 51  1  0  0  0  0
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 54 56  1  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)C2OC1(O)C(C)C(=O)OC(\C=C\C(\C)=C\C(C)C(C)O)C(CC\C=C(/C)\C=C\C(OC1CC(N=C(C)O)C(O)C(C)O1)C(C)CC2OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H71NO13/c1-23-14-13-15-34(51-10)35(19-17-24(2)20-25(3)29(7)45)56-42(49)28(6)43(50)41(53-12)38(47)27(5)40(57-43)36(52-11)21-26(4)33(18-16-23)55-37-22-32(44-31(9)46)39(48)30(8)54-37/h14,16-20,25-30,32-41,45,47-48,50H,13,15,21-22H2,1-12H3,(H,44,46)/b18-16+,19-17+,23-14+,24-20+

> <INCHI_KEY>
AVVUNMUZLDSORT-PNOONDGPSA-N

> <FORMULA>
C43H71NO13

> <MOLECULAR_WEIGHT>
810.035

> <EXACT_MASS>
809.49254135

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.39996399682782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-{[(9E,11E)-1,19-dihydroxy-5-[(1E,3E)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid

> <JCHEM_LOGP>
4.8514798993333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.59969977147193

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1258613553314385

> <JCHEM_PKA_STRONGEST_BASIC>
3.305410877171618

> <JCHEM_POLAR_SURFACE_AREA>
195.18999999999997

> <JCHEM_REFRACTIVITY>
217.1235000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-{[(9E,11E)-1,19-dihydroxy-5-[(1E,3E)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      12.896   8.610   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.392   7.154   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.376   5.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.871  -0.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.367  -1.577   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.376  -2.741   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.871  -4.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.880  -5.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.376  -6.815   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.384  -7.979   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.880  -9.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.888 -10.599   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.367  -9.725   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.863  -7.106   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.359  -8.561   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.855  -5.942   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.343  -6.233   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.359  -4.487   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.855  -1.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.351  -3.323   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.847  -0.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.351   0.752   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.839   0.461   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -0.994   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.847   3.371   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.831   5.699   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   7.154   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.863   5.117   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.359   7.737   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.376   9.483   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.888   9.774   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.392  11.229   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.384  12.393   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.904  11.520   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.408  12.975   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.400  14.139   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.920  13.266   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.425  14.721   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.929  12.102   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.806   5.117   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.310   2.498   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.327   0.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   13                                                       
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   56                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   51                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   33   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   31   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₁NO₁₃

Average Mass

810.0350 Da

Monoisotopic Mass

809.49254 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)C2OC1(O)C(C)C(=O)OC(\C=C\C(\C)=C\C(C)C(C)O)C(CC\C=C(/C)\C=C\C(OC1CC(N=C(C)O)C(O)C(C)O1)C(C)CC2OC)OC

InChI Identifier

InChI=1S/C43H71NO13/c1-23-14-13-15-34(51-10)35(19-17-24(2)20-25(3)29(7)45)56-42(49)28(6)43(50)41(53-12)38(47)27(5)40(57-43)36(52-11)21-26(4)33(18-16-23)55-37-22-32(44-31(9)46)39(48)30(8)54-37/h14,16-20,25-30,32-41,45,47-48,50H,13,15,21-22H2,1-12H3,(H,44,46)/b18-16+,19-17+,23-14+,24-20+

InChI Key

AVVUNMUZLDSORT-PNOONDGPSA-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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid (NP0243061)

MOL for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

3D MOL for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

3D SDF for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

3D-SDF for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

PDB for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

3D PDB for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

SMILES for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

INCHI for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

Structure for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)

3D Structure for NP0243061 (n-(6-{[(9e,11e)-1,19-dihydroxy-5-[(1e,3e)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-6,16,20-trimethoxy-2,10,14,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,11-dien-13-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidic acid)