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Showing NP-Card for N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide (NP0336080)

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Record Information
Version2.0
Created at2024-09-11 04:39:07 UTC
Updated at2024-09-11 04:39:07 UTC
NP-MRD IDNP0336080
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide
DescriptionN-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)


  Mrv2104 05262307112D          

 38 37  0  0  0  0            999 V2000
    3.9584   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -3.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7794   -5.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -4.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -5.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5291    3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -2.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -4.2572    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
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
Download

3D MOL for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)

Download
3D SDF for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)

  Mrv2104 05262307112D          

 38 37  0  0  0  0            999 V2000
    3.9584   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -3.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -5.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -5.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -4.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -5.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    5.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    3.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9315    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -2.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -4.2572    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  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  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  2  0  0  0  0
 22 38  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
 27 28  1  0  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C/CC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19-,29-27-

> <INCHI_KEY>
GMWIWVUTMCBDSP-RTXSCNSFNA-N

> <FORMULA>
C34H65NO3

> <MOLECULAR_WEIGHT>
535.898

> <EXACT_MASS>
535.496444957

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8331841000218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4Z,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide

> <JCHEM_LOGP>
10.503433487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.22622484817249

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599186988268238

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489347908882511

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
166.89229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4Z,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)
Download
PDB for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.389  -8.698   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.103  -7.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.711  -8.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.424  -7.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.424  -6.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.711  -5.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.711  -3.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.424  -3.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.035  -3.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.746  -3.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.533  -3.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.533  -5.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.746  -6.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.643  -7.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.754  -8.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.035  -7.844   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.570  -6.344   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.035 -10.949   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.322 -10.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.432  -8.698   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.711  -7.947   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -6.108  -8.698   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.108 -10.309   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.339  10.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.485   9.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.339   8.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.588   6.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.339   5.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.588   4.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.339   2.909   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.588   1.520   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.339   0.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.588  -1.158   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.339  -2.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.588  -3.836   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.339  -5.123   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.588  -6.512   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.389  -7.947   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   20                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   16   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   22   37                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

Download
3D PDB for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)
Download
SMILES for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C/CC\C=C/CCCCCCCCC
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INCHI for NP0336080 (N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide)
InChI=1/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19-,29-27-
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SynonymsNot Available
Chemical FormulaC34H65NO3
Average Mass535.8980 Da
Monoisotopic Mass535.49644 Da
IUPAC NameN-[(4Z,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide
Traditional NameN-[(4Z,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C/CC\C=C/CCCCCCCCC
InChI Identifier
InChI=1/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19-,29-27-
InChI KeyGMWIWVUTMCBDSP-RTXSCNSFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassCeramides  
Direct ParentCeramides  
Alternative Parents
Substituents
  • Ceramide
    • 

  • Fatty amide
    • 

  • N-acyl-amine
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  • Fatty acyl
    • 

  • Carboxamide group
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  • Secondary alcohol
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  • Secondary carboxylic acid amide
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  • Carboxylic acid derivative
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  • Primary alcohol
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  • Organooxygen compound
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  • Organonitrogen compound
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  • Organic oxide
    • 

  • Organopnictogen compound
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  • Organic oxygen compound
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  • Alcohol
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  • Organic nitrogen compound
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  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.5ChemAxon
pKa (Strongest Acidic)13.6ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity166.89 m³·mol⁻¹ChemAxon
Polarizability70.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available