NP-MRD: Showing NP-Card for n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid (NP0261374)

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Record Information

Version

2.0

Created at

2022-09-08 03:48:00 UTC

Updated at

2022-09-08 03:48:00 UTC

NP-MRD ID

NP0261374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid

Description

N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid is found in Lonicera japonica. N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241511222D          

 75 76  0  0  0  0            999 V2000
  -12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    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
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 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
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 33 53  1  0  0  0  0
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 30 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 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
M  END


  Mrv1533004241511222D          

 75 76  0  0  0  0            999 V2000
  -12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    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
 19 18  1  4  0  0  0
 19 20  2  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
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0261374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC=CCCC(O)C(O)CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H111NO16/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(62)47(65)39-46(64)43(59-56(71)45(63)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2)42-72-57-54(70)52(68)55(49(41-61)74-57)75-58-53(69)51(67)50(66)48(40-60)73-58/h31,33,43-55,57-58,60-70H,3-30,32,34-42H2,1-2H3,(H,59,71)

> <INCHI_KEY>
XEFZGGKQAPXOQL-UHFFFAOYSA-N

> <FORMULA>
C58H111NO16

> <MOLECULAR_WEIGHT>
1078.517

> <EXACT_MASS>
1077.790286498

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
131.75345957610082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanamide

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
9.097118311666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.300944267815883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.8346506200071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182310788742236

> <JCHEM_POLAR_SURFACE_AREA>
288.55

> <JCHEM_REFRACTIVITY>
290.44790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
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HETATM   54  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -1.334   0.770   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.673   0.770   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   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   55                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   53                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   51                                                  
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                                                            
CONECT   51   38   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   33   54                                                  
CONECT   54   53                                                            
CONECT   55   30   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidate	Generator

Chemical Formula

C₅₈H₁₁₁NO₁₆

Average Mass

1078.5170 Da

Monoisotopic Mass

1077.79029 Da

IUPAC Name

N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanamide

Traditional Name

N-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC=CCCC(O)C(O)CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C58H111NO16/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(62)47(65)39-46(64)43(59-56(71)45(63)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2)42-72-57-54(70)52(68)55(49(41-61)74-57)75-58-53(69)51(67)50(66)48(40-60)73-58/h31,33,43-55,57-58,60-70H,3-30,32,34-42H2,1-2H3,(H,59,71)

InChI Key

XEFZGGKQAPXOQL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lonicera japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
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	6.03	ALOGPS
logP	9.1	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	288.55 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	290.45 m³·mol⁻¹	ChemAxon
Polarizability	131.75 Å³	ChemAxon
Number of Rings	2	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

Not Available

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-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid (NP0261374)

MOL for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

3D MOL for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

3D SDF for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

3D-SDF for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

PDB for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

3D PDB for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

SMILES for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

INCHI for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

Structure for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)

3D Structure for NP0261374 (n-(1-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5,6-trihydroxyoctacos-9-en-2-yl)-2-hydroxyoctadecanimidic acid)