NP-MRD: Showing NP-Card for n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0244535)

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Record Information

Version

2.0

Created at

2022-09-07 05:21:17 UTC

Updated at

2022-09-07 05:21:17 UTC

NP-MRD ID

NP0244535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

Description

N-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on N-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207212D          

 40 41  0  0  0  0            999 V2000
   -1.6427    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    4.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    4.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    4.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    5.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    6.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    7.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5452    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.6248    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  4  0  0  0
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 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
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   -1.7688    0.2806   -0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3201    4.1977    1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1718    1.3142   -0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 66  1  0
M  END


  Mrv1652309072207212D          

 40 41  0  0  0  0            999 V2000
   -1.6427    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5007    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2746    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    4.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1488    4.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7583    5.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5102    6.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8326    7.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    7.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    6.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    5.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.6248    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 24 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCC(=O)OC1C(C)OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)C(C)OC(=O)C1CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O9/c1-7-17(4)12-14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-11-16(2)3)31-27(35)20-9-8-10-22(25(20)34)30-15-32/h8-10,15-19,21,24,26,34H,7,11-14H2,1-6H3,(H,30,32)(H,31,35)

> <INCHI_KEY>
CZYXNAWJKPZBBQ-UHFFFAOYSA-N

> <FORMULA>
C29H42N2O9

> <MOLECULAR_WEIGHT>
562.66

> <EXACT_MASS>
562.28903094

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.26390226936452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <JCHEM_LOGP>
7.434180946000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.351971894411518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287787395952469

> <JCHEM_PKA_STRONGEST_BASIC>
0.11223259634723981

> <JCHEM_POLAR_SURFACE_AREA>
164.31

> <JCHEM_REFRACTIVITY>
147.70260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic 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      -3.066   2.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.400   1.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.400   0.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.734  -0.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.066  -0.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.733   0.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.399  -0.616   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.399  -2.156   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.935   0.154   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.935   1.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.513   2.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.502   1.041   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.283   3.554   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.015   5.071   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.349   5.841   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.165   6.061   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.362   7.508   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.628   8.688   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.144   8.420   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.101  10.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.416  10.402   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.942  11.849   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.952  13.029   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  12.762   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.554  13.941   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.071  13.674   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.061  14.854   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.091  11.315   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.608  11.047   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.705   6.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.231   7.508   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.884   5.071   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.152   3.554   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.668   3.287   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.382   2.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.372   1.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.845  -0.406   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.835  -1.586   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.351  -1.318   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.308  -3.033   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   20   29                                                  
CONECT   29   28                                                            
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   10   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Value	Source
N-[2,6-Dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₉H₄₂N₂O₉

Average Mass

562.6600 Da

Monoisotopic Mass

562.28903 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)CCC(=O)OC1C(C)OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)C(C)OC(=O)C1CCC(C)C

InChI Identifier

InChI=1S/C29H42N2O9/c1-7-17(4)12-14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-11-16(2)3)31-27(35)20-9-8-10-22(25(20)34)30-15-32/h8-10,15-19,21,24,26,34H,7,11-14H2,1-6H3,(H,30,32)(H,31,35)

InChI Key

CZYXNAWJKPZBBQ-UHFFFAOYSA-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 acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Anilide
Tricarboxylic acid or derivatives
Benzoyl
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Lactone
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8590879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10415446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0244535)

MOL for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

PDB for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

SMILES for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

INCHI for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

Structure for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0244535 (n-[2,6-dimethyl-8-(3-methylbutyl)-7-[(4-methylhexanoyl)oxy]-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)