NP-MRD: Showing NP-Card for n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid (NP0232607)

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Record Information

Version

2.0

Created at

2022-09-06 13:53:47 UTC

Updated at

2022-09-06 13:53:47 UTC

NP-MRD ID

NP0232607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid

Description

N-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on N-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062215532D          

 82 84  0  0  0  0            999 V2000
  -19.2907   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062215532D          

 82 84  0  0  0  0            999 V2000
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    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
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    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
  8  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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 38 54  1  0  0  0  0
 31 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  1  0  0  0  0
 28 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C1OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H114N2O20/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-43(68)57(76)62-41(48(69)42(67)34-32-30-28-26-15-13-11-9-7-5-2)39-77-60-56(82-59-54(75)53(74)50(71)45(37-64)79-59)55(51(72)46(38-65)80-60)81-58-47(61-40(3)66)52(73)49(70)44(36-63)78-58/h41-56,58-60,63-65,67-75H,4-39H2,1-3H3,(H,61,66)(H,62,76)

> <INCHI_KEY>
OWKFUZUQRQYKKX-UHFFFAOYSA-N

> <FORMULA>
C60H114N2O20

> <MOLECULAR_WEIGHT>
1183.566

> <EXACT_MASS>
1182.796494079

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
196

> <JCHEM_AVERAGE_POLARIZABILITY>
137.71167066948425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid

> <JCHEM_LOGP>
7.831477926

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.474864528740344

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7041228044747476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272719307456374

> <JCHEM_POLAR_SURFACE_AREA>
363.32000000000005

> <JCHEM_REFRACTIVITY>
304.65740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -36.009  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -34.676  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -33.342  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -32.008  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -30.675  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -29.341  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.533  -5.551   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.866   0.161   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -13.337  15.400   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   67                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   54                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   54                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   38   31   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   56   66                                                  
CONECT   66   65                                                            
CONECT   67   28   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidate	Generator

Chemical Formula

C₆₀H₁₁₄N₂O₂₀

Average Mass

1183.5660 Da

Monoisotopic Mass

1182.79649 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C1OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C60H114N2O20/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-43(68)57(76)62-41(48(69)42(67)34-32-30-28-26-15-13-11-9-7-5-2)39-77-60-56(82-59-54(75)53(74)50(71)45(37-64)79-59)55(51(72)46(38-65)80-60)81-58-47(61-40(3)66)52(73)49(70)44(36-63)78-58/h41-56,58-60,63-65,67-75H,4-39H2,1-3H3,(H,61,66)(H,62,76)

InChI Key

OWKFUZUQRQYKKX-UHFFFAOYSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
N-acyl-alpha-hexosamine
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Primary 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	7.83	ChemAxon
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	363.32 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	304.66 m³·mol⁻¹	ChemAxon
Polarizability	137.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163192580

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-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid (NP0232607)

MOL for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D MOL for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D SDF for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D-SDF for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

PDB for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D PDB for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

SMILES for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

INCHI for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

Structure for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D Structure for NP0232607 (n-(1-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyhexadecan-2-yl)-2-hydroxytetracosanimidic acid)