NP-MRD: Showing NP-Card for 14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one (NP0236946)

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Record Information

Version

2.0

Created at

2022-09-06 19:58:05 UTC

Updated at

2022-09-06 19:58:05 UTC

NP-MRD ID

NP0236946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one

Description

N-(14-Methylhexadecanoyl)pyrrolidine, also known as alkaloid MQ-a3, belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-(14-Methylhexadecanoyl)pyrrolidine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, N-(14-Methylhexadecanoyl)pyrrolidine has been detected, but not quantified in, green vegetables. 14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one is found in Ipomoea aquatica and Distimake quinquefolius. This could make N-(14-methylhexadecanoyl)pyrrolidine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
   -6.5478   -1.9278   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5295   -0.4807   -2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    0.4306   -1.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4969    0.1464   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560    0.4651   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    0.9243   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.9377    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.3988    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.5441   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.1073   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826    1.1842    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -0.1587    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.1367    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -0.6528    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.4234    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.0537    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.9482    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -2.0829    0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -0.6399    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -1.5367   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331   -0.6010   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029    0.4102   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671    0.6420    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985   -2.4867   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565   -2.3457   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -2.1441   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881   -0.1866   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0845   -0.3556   -3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0572    1.4672   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8282    1.0277   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5169   -0.7508   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1737    0.1290   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133    1.1770    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -0.5600    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.9429   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    0.1639   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.0505    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    1.7201    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    2.4237    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4304    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.5757   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.5000    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    0.5397   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    2.1444   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    1.8650    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.6519    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -0.5196    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.0102    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -1.4938   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -2.0567    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.3214   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.3671   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.3704    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -1.3361    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.0436    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    0.2743    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789   -2.2479   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -2.0730   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   -0.0490   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755   -1.0922   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959   -0.0457    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608    1.3291   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    1.4359   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.9826    1.2168 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
  3  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  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  6
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
M  END


  Mrv0541 05061307462D          

 23 23  0  0  0  0            999 V2000
    7.7585    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6176    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3308    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3321    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0466    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4957    9.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832    9.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7611    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437    8.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2762    9.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    8.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755    8.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1900    8.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755    7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0236946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3

> <INCHI_KEY>
VRAFLAJRBDTYBS-UHFFFAOYSA-N

> <FORMULA>
C21H41NO

> <MOLECULAR_WEIGHT>
323.5563

> <EXACT_MASS>
323.318814939

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
43.6347617200547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
6.589808858333332

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.12474480151252221

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
100.78879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.483  16.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.150  18.284   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.816  15.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.152  16.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.486  15.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.818  15.974   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.819  16.744   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.485  16.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.153  15.974   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.151  15.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.487  16.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.817  16.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.820  15.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.259  17.262   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.489  18.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.484  15.974   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.154  16.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.228  16.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.982  18.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.150  16.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.488  15.974   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      35.821  16.744   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      34.488  14.434   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   20                                                            
CONECT    3    1   20                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   16                                                       
CONECT   13   11   17                                                       
CONECT   14   15   18                                                       
CONECT   15   14   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   22                                                       
CONECT   20    2    3   16                                                  
CONECT   21   17   22   23                                                  
CONECT   22   18   19   21                                                  
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
14-Methylhexadecanoic pyrrolidide	HMDB
Alkaloid MQ-a3	HMDB

Chemical Formula

C₂₁H₄₁NO

Average Mass

323.5563 Da

Monoisotopic Mass

323.31881 Da

IUPAC Name

14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one

Traditional Name

14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1

InChI Identifier

InChI=1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3

InChI Key

VRAFLAJRBDTYBS-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, 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
Ipomoea aquatica	LOTUS Database	35616633
Merremia quinquefolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-acylpyrrolidines

Direct Parent

N-acylpyrrolidines

Alternative Parents

Substituents

N-acylpyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.71	ALOGPS
logP	6.59	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	0.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	100.79 m³·mol⁻¹	ChemAxon
Polarizability	43.63 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

HMDB0034373

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012747

KNApSAcK ID

Not Available

Chemspider ID

4935858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6430518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one (NP0236946)

MOL for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

3D MOL for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

3D SDF for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

3D-SDF for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

PDB for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

3D PDB for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

SMILES for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

INCHI for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

Structure for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)

3D Structure for NP0236946 (14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one)