NP-MRD: Showing NP-Card for n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid (NP0302774)

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Record Information

Version

2.0

Created at

2022-09-10 16:34:05 UTC

Updated at

2022-09-10 16:34:05 UTC

NP-MRD ID

NP0302774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid

Description

N-[(2S)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid is found in Heteroxenia ghardaqensis. Based on a literature review very few articles have been published on N-[(2S)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218342D          

 39 38  0  0  1  0            999 V2000
   -5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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
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 17 18  1  0  0  0  0
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 17 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
M  END

     RDKit          3D

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  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652309102218342D          

 39 38  0  0  1  0            999 V2000
   -5.6269    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8046    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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  2  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
 17 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 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
 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
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=N[C@H](CO)C\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,35,38H,3-27,29,31-34H2,1-2H3,(H,37,39)/b30-28+/t35-/m0/s1

> <INCHI_KEY>
WZLPUZVRWICXBZ-AEWRVITKSA-N

> <FORMULA>
C36H71NO2

> <MOLECULAR_WEIGHT>
549.969

> <EXACT_MASS>
549.54848053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
75.75725590686432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,4E)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid

> <JCHEM_LOGP>
13.493092747666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.087208439201511

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.347579566284351

> <JCHEM_PKA_STRONGEST_BASIC>
4.033425841025056

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
174.2919

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,4E)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.504   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.170  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.836   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.503  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.169   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.835  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.502   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.168  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.166   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.500  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.833   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.167  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.501   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.834  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.168   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.502  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.835   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.835   7.796   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.169   7.026   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      12.169  10.106   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.503   7.796   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.175  10.106   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   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   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   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S)-1-Hydroxyoctadec-4-en-2-yl]octadecanimidate	Generator

Chemical Formula

C₃₆H₇₁NO₂

Average Mass

549.9690 Da

Monoisotopic Mass

549.54848 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)=N[C@H](CO)C\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H71NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)37-35(34-38)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,35,38H,3-27,29,31-34H2,1-2H3,(H,37,39)/b30-28+/t35-/m0/s1

InChI Key

WZLPUZVRWICXBZ-AEWRVITKSA-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

Species Name	Source	Reference
Heteroxenia ghardaqensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

162848656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid (NP0302774)

MOL for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

3D MOL for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

3D SDF for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

3D-SDF for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

PDB for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

3D PDB for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

SMILES for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

INCHI for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

Structure for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)

3D Structure for NP0302774 (n-[(2s,4e)-1-hydroxyoctadec-4-en-2-yl]octadecanimidic acid)