NP-MRD: Showing NP-Card for n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid (NP0286981)

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Record Information

Version

2.0

Created at

2022-09-09 15:49:20 UTC

Updated at

2022-09-09 15:49:21 UTC

NP-MRD ID

NP0286981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid

Description

N-[(3S,4R,7R,8R)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-[(3S,4R,7R,8R)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092217492D          

 41 42  0  0  1  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
   -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
    0.5007    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.9075    0.0000 C   0  0  1  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 O   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  2  0  0  0  0  0  0  0  0  0
   -1.2583    3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    3.2469    0.0000 C   0  0  2  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
    2.1753    7.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    6.5501    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 O   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
    1.2759    1.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8062    0.5577    0.0000 O   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
    0.7116   -0.3608    0.0000 O   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
    1.7722   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -3.0320    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  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 40 41  1  0  0  0  0
M  END


  Mrv1652309092217492D          

 41 42  0  0  1  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
   -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
    0.5007    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.9075    0.0000 C   0  0  1  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 O   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  2  0  0  0  0  0  0  0  0  0
   -1.2583    3.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    3.2469    0.0000 C   0  0  2  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
    2.1753    7.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    6.5501    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 O   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
    1.2759    1.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8062    0.5577    0.0000 O   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
    0.7116   -0.3608    0.0000 O   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
    1.7722   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -3.0320    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  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H]1[C@H](COC(=O)[C@@H](N=C(O)C2=CC=CC(N=C(C)O)=C2O)[C@@H](C)OC1=O)OC(=O)CC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O9/c1-6-8-9-10-11-13-21-24(41-25(34)16-18(3)7-2)17-39-30(38)26(19(4)40-29(21)37)32-28(36)22-14-12-15-23(27(22)35)31-20(5)33/h12,14-15,18-19,21,24,26,35H,6-11,13,16-17H2,1-5H3,(H,31,33)(H,32,36)/t18?,19-,21-,24+,26+/m1/s1

> <INCHI_KEY>
KMBFFVQGMGRYHM-IPFHOEEBSA-N

> <FORMULA>
C30H44N2O9

> <MOLECULAR_WEIGHT>
576.687

> <EXACT_MASS>
576.304681005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.29195709193311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,4R,7R,8R)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzene-1-carboximidic acid

> <JCHEM_LOGP>
7.668422863000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.35414187263448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.978806775757301

> <JCHEM_PKA_STRONGEST_BASIC>
0.10715602779327116

> <JCHEM_POLAR_SURFACE_AREA>
164.30999999999997

> <JCHEM_REFRACTIVITY>
152.42770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,4R,7R,8R)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-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      -3.066  -0.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.733   0.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.399  -0.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.935   0.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.935   1.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.513   2.221   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.502   1.041   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.283   3.554   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.015   5.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.349   5.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.165   6.061   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.362   7.508   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.628   8.688   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.144   8.420   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.101  10.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.416  10.402   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.942  11.849   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.952  13.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  12.762   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.554  13.941   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.071  13.674   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.061  14.854   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.597  12.227   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.091  11.315   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.608  11.047   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.705   6.061   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.231   7.508   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.884   5.071   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.152   3.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.382   2.221   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.372   1.041   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.845  -0.406   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.328  -0.674   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.835  -1.586   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.308  -3.033   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.791  -3.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.298  -4.213   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.771  -5.660   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   18   28                                                  
CONECT   28   27                                                            
CONECT   29   14   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    8   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
N-[(3S,4R,7R,8R)-7-Heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₀H₄₄N₂O₉

Average Mass

576.6870 Da

Monoisotopic Mass

576.30468 Da

IUPAC Name

N-[(3S,4R,7R,8R)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzene-1-carboximidic acid

Traditional Name

N-[(3S,4R,7R,8R)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H]1[C@H](COC(=O)[C@@H](N=C(O)C2=CC=CC(N=C(C)O)=C2O)[C@@H](C)OC1=O)OC(=O)CC(C)CC

InChI Identifier

InChI=1S/C30H44N2O9/c1-6-8-9-10-11-13-21-24(41-25(34)16-18(3)7-2)17-39-30(38)26(19(4)40-29(21)37)32-28(36)22-14-12-15-23(27(22)35)31-20(5)33/h12,14-15,18-19,21,24,26,35H,6-11,13,16-17H2,1-5H3,(H,31,33)(H,32,36)/t18?,19-,21-,24+,26+/m1/s1

InChI Key

KMBFFVQGMGRYHM-IPFHOEEBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Tricarboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	7.67	ChemAxon
pKa (Strongest Acidic)	4.98	ChemAxon
pKa (Strongest Basic)	0.11	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	152.43 m³·mol⁻¹	ChemAxon
Polarizability	64.29 Å³	ChemAxon
Number of Rings	2	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

163143009

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid (NP0286981)

MOL for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

PDB for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

SMILES for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

INCHI for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

Structure for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0286981 (n-[(3s,4r,7r,8r)-7-heptyl-4-methyl-8-[(3-methylpentanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(1-hydroxyethylidene)amino]benzenecarboximidic acid)