NP-MRD: Showing NP-Card for N-Benzylhexadecanamide (NP0084557)

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Record Information

Version

2.0

Created at

2022-04-29 05:15:45 UTC

Updated at

2022-04-29 05:15:45 UTC

NP-MRD ID

NP0084557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Benzylhexadecanamide

Description

Macamide B belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, macamide b is considered to be a fatty amide lipid molecule. Macamide B is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Macamide B has been detected, but not quantified in, root vegetables. N-Benzylhexadecanamide is found in Lepidium meyenii . N-Benzylhexadecanamide was first documented in 2002 (PMID: 11754952). This could make macamide b a potential biomarker for the consumption of these foods (PMID: 16315492) (PMID: 26453017).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
   -8.9765    1.1373   -1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    1.5058   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878    1.1112   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327    1.4370    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211    1.0032    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    1.2758    1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    0.5621    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.9216    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -1.7109    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.4793    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -2.2938   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -2.0765   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -2.4623    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.3491    1.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -1.0398    1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.4122    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.9735   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    0.9908    0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.6901   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    1.3814   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    0.5127   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    0.2275   -2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    0.8566   -2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352    1.7304   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    1.9951   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0413    0.0157   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4544    1.6501   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4612    1.3807   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    0.9267   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3979    2.5721   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2446    0.0386   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6792    1.7016    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    2.5176   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    0.8916   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.6572    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -0.0274    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    0.8633    2.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    2.3509    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    0.8230    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.9214   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -1.1301    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -1.2810    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.4729   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -2.7950    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.8759    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -0.4133    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.9714   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -3.3752   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -2.6705   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.9717   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -3.5477    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.9475    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.8086    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -3.0699    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.2795    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.1541    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    1.5066    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.3607   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    2.7944   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.0196   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -0.4516   -3.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847    0.6559   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    2.2189   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    2.6788    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
M  END


  Mrv0541 02241221072D          

 25 25  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)

> <INCHI_KEY>
MLGPKWUKOQAAGI-UHFFFAOYSA-N

> <FORMULA>
C23H39NO

> <MOLECULAR_WEIGHT>
345.5619

> <EXACT_MASS>
345.303164875

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95004578277076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzylhexadecanamide

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
7.397789347000001

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.040594954100634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.51904537394741

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
108.4151

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzylhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      32.008 -21.560   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.676 -23.100   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
Macamide 1	ChEBI
N-(Phenylmethyl)-hexadecanamide	ChEBI
N-Benzylpalmitamide	ChEBI
N-Benzylhexadecanamide	HMDB

Chemical Formula

C₂₃H₃₉NO

Average Mass

345.5619 Da

Monoisotopic Mass

345.30316 Da

IUPAC Name

N-benzylhexadecanamide

Traditional Name

N-benzylhexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)

InChI Key

MLGPKWUKOQAAGI-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lepidium meyenii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.3	ALOGPS
logP	7.4	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.04	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	108.42 m³·mol⁻¹	ChemAxon
Polarizability	45.95 Å³	ChemAxon
Number of Rings	1	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

HMDB0039954

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019617

KNApSAcK ID

Not Available

Chemspider ID

9373838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11198769

PDB ID

Not Available

ChEBI ID

140849

Good Scents ID

Not Available

References

General References

Muhammad I, Zhao J, Dunbar DC, Khan IA: Constituents of Lepidium meyenii 'maca'. Phytochemistry. 2002 Jan;59(1):105-10. doi: 10.1016/s0031-9422(01)00395-8. [PubMed:11754952 ]
McCollom MM, Villinski JR, McPhail KL, Craker LE, Gafner S: Analysis of macamides in samples of Maca (Lepidium meyenii) by HPLC-UV-MS/MS. Phytochem Anal. 2005 Nov-Dec;16(6):463-9. doi: 10.1002/pca.871. [PubMed:16315492 ]
Yang Q, Jin W, Lv X, Dai P, Ao Y, Wu M, Deng W, Yu L: Effects of macamides on endurance capacity and anti-fatigue property in prolonged swimming mice. Pharm Biol. 2016;54(5):827-34. doi: 10.3109/13880209.2015.1087036. Epub 2015 Oct 9. [PubMed:26453017 ]

Showing NP-Card for N-Benzylhexadecanamide (NP0084557)

MOL for NP0084557 (N-Benzylhexadecanamide)

3D MOL for NP0084557 (N-Benzylhexadecanamide)

3D SDF for NP0084557 (N-Benzylhexadecanamide)

3D-SDF for NP0084557 (N-Benzylhexadecanamide)

PDB for NP0084557 (N-Benzylhexadecanamide)

3D PDB for NP0084557 (N-Benzylhexadecanamide)

SMILES for NP0084557 (N-Benzylhexadecanamide)

INCHI for NP0084557 (N-Benzylhexadecanamide)

Structure for NP0084557 (N-Benzylhexadecanamide)

3D Structure for NP0084557 (N-Benzylhexadecanamide)