NP-MRD: Showing NP-Card for n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid (NP0207041)

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Record Information

Version

2.0

Created at

2022-09-05 03:29:48 UTC

Updated at

2022-09-05 03:29:48 UTC

NP-MRD ID

NP0207041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid

Description

N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205292D          

 41 41  0  0  0  0            999 V2000
   -9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    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
  7  8  1  0  0  0  0
  9  8  1  4  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
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 18 19  1  4  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

 97 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052205292D          

 41 41  0  0  0  0            999 V2000
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   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    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
  7  8  1  0  0  0  0
  9  8  1  4  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCC(O)=NC(C(C)C)C(=O)OC1OC(CO)C(O)C(O)C1N=C(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25(36)32-26(22(3)4)30(39)41-31-27(33-24(35)19-6-2)29(38)28(37)23(21-34)40-31/h13-14,22-23,26-29,31,34,37-38H,5-12,15-21H2,1-4H3,(H,32,36)(H,33,35)

> <INCHI_KEY>
SMEVICNLKWNVJT-UHFFFAOYSA-N

> <FORMULA>
C31H56N2O8

> <MOLECULAR_WEIGHT>
584.795

> <EXACT_MASS>
584.403666771

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.27079763905746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid

> <JCHEM_LOGP>
6.473846823999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.9430575570007464

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.27121979860763

> <JCHEM_PKA_STRONGEST_BASIC>
1.7242218887467713

> <JCHEM_POLAR_SURFACE_AREA>
161.4

> <JCHEM_REFRACTIVITY>
158.29700000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -5.335 -20.020   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.334 -22.330   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334 -22.330   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335 -23.100   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   19   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Value	Source
N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidate	Generator

Chemical Formula

C₃₁H₅₆N₂O₈

Average Mass

584.7950 Da

Monoisotopic Mass

584.40367 Da

IUPAC Name

N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid

Traditional Name

N-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCC(O)=NC(C(C)C)C(=O)OC1OC(CO)C(O)C(O)C1N=C(O)CCC

InChI Identifier

InChI=1S/C31H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25(36)32-26(22(3)4)30(39)41-31-27(33-24(35)19-6-2)29(38)28(37)23(21-34)40-31/h13-14,22-23,26-29,31,34,37-38H,5-12,15-21H2,1-4H3,(H,32,36)(H,33,35)

InChI Key

SMEVICNLKWNVJT-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 acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Alpha-amino acyl ester of carbohydrate
Acylaminosugar
N-acyl-alpha-hexosamine
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Hexose monosaccharide
Alpha-amino acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
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
logP	6.47	ChemAxon
pKa (Strongest Acidic)	5.27	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.4 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	158.3 m³·mol⁻¹	ChemAxon
Polarizability	68.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163062844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid (NP0207041)

MOL for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

3D MOL for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

3D SDF for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

3D-SDF for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

PDB for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

3D PDB for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

SMILES for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

INCHI for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

Structure for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)

3D Structure for NP0207041 (n-[1-({4,5-dihydroxy-3-[(1-hydroxybutylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3-methyl-1-oxobutan-2-yl]hexadec-7-enimidic acid)