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

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Record Information

Version

2.0

Created at

2024-09-11 04:39:07 UTC

Updated at

2024-09-11 04:39:07 UTC

NP-MRD ID

NP0336080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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
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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
   -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
   -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
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  9 10  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


  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
   -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
  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₅NO₃

Average Mass

535.8980 Da

Monoisotopic Mass

535.49644 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

GMWIWVUTMCBDSP-RTXSCNSFNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	10.5	ChemAxon
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	166.89 m³·mol⁻¹	ChemAxon
Polarizability	70.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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References

General References

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

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

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

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

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

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

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

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

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

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

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