NP-MRD: Showing NP-Card for Methyl hexadecanoic acid (NP0044916)

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Record Information

Version

2.0

Created at

2022-03-10 18:51:04 UTC

Updated at

2022-03-10 22:21:44 UTC

NP-MRD ID

NP0044916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl hexadecanoic acid

Description

Methyl hexadecanoic acid, also known as palmitic acid methyl ester, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O) OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl hexadecanoic acid is very hydrophobic, practically insoluble in water, and relatively neutral. Methyl hexadecanoic acid has a fatty, oily, and waxy taste. Methyl hexadecanoic acid has been detected in cauliflowers, cloves, and evergreen blackberries. This could make methyl hexadecanoic acid a potential biomarker for the consumption of these foods. Methyl hexadecenoic acid is also found in cannabis plants (PMID:6991645 ) And in cannabis smoke (https://Doi.Org/10.1007/978-1-59259-947-9_2). Methyl hexadecanoic acid is volatilized during the combustion of cannabis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.2986    3.0500    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    2.5624   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    1.1058   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.2571    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -1.1956    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -1.6515   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.4504   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.9323   -1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -1.8331   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -2.6506   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.6757   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -1.3689    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.5889    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -0.2931    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.7637   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.9547    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    1.9531    0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    3.0568    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    4.1703    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743    4.1288    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    2.9931    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    2.4183    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    2.7030    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429    3.1362   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    0.8955   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    0.8439   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.5011    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    0.5720    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -1.7868    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795   -1.3254    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.1546   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -2.7528   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.9495    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.3423   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -1.3385   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -3.0100   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -2.2335   -2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.7535   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -3.6768   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.2533    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -3.3716    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -3.1127   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.9256    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -0.6106   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -2.3649    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -1.9390   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1738    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -0.4648    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.0679   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    0.4148   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995    4.7075    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    3.7277    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    4.8487    1.6318 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
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END


  Mrv1652303202019002D          

 19 18  0  0  0  0            999 V2000
    4.9983   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129    0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3

> <INCHI_KEY>
FLIACVVOZYBSBS-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40840214380035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl hexadecanoate

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
6.402476833666667

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.8527

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0       9.330  -0.768   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.330   0.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.999   1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.665   0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.331   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.999   0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.665   1.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331   0.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.331   0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.665   1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999   0.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.331   1.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.665   0.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.999   1.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.333   0.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.664   1.538   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.664   1.538   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.996  -1.538   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3   18                                                  
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                                                            
CONECT   18    2                                                            
CONECT   19    1                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
Methyl hexadecanoate	Generator
Methyl palmitate	HMDB
Methyl palmitic acid	HMDB
Hexadecanoate methyl ester	HMDB
Hexadecanoic acid methyl ester	HMDB
Palmitic acid methyl ester	HMDB
Methyl hexadecanoic acid	Generator

Chemical Formula

C₁₇H₃₄O₂

Average Mass

270.4507 Da

Monoisotopic Mass

270.25588 Da

IUPAC Name

methyl hexadecanoate

Traditional Name

methyl hexadecanoate

CAS Registry Number

112-39-0

SMILES

CCCCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3

InChI Key

FLIACVVOZYBSBS-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
Acacia x cedilloi	LOTUS Database	35616633
Acanthophora spicifera	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Acyrthosiphon pisum	LOTUS Database	35616633
Anchietea pyrifolia	LOTUS Database	35616633
Andrographis paniculata	LOTUS Database	35616633
Apis cerana	LOTUS Database	35616633
Aristolochia longa	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia annua L.cultivar Jwarharti	Plant	KNApSAcK
Asparagus adscendens	LOTUS Database	35616633
Astragalus membranaceus	LOTUS Database	35616633
Aucuba japonica	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Bauhinia purpurea	LOTUS Database	35616633
Begonia heracleifolia	LOTUS Database	35616633
Beilschmiedia erythrophloia	Plant	KNApSAcK
Bellis perennis	LOTUS Database	35616633
Brassica juncea	LOTUS Database	35616633
Brassica oleracea var. botrytis	FooDB	L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Burkholderia tropica	-	KNApSAcK
Cajanus cajan	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Cantinoa americana	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Carica papaya L.	Plant	KNApSAcK
Casearia membranacea	LOTUS Database	35616633
Castanopsis cuspidata	LOTUS Database	35616633
Catharanthus roseus	LOTUS Database	35616633
Centaurea atropurpurea	Plant	KNApSAcK
Centipeda minima	LOTUS Database	35616633
Chamaecyparis obtusa	LOTUS Database	35616633
Chamaemelum nobile	Plant	KNApSAcK
Chamomilla rectita	Plant	KNApSAcK
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum philippinense	LOTUS Database	35616633
Cirsium palustre	LOTUS Database	35616633
Citrus limon	LOTUS Database	35616633
Coffea arabica L.	Plant	KNApSAcK
Coriandrum sativum	LOTUS Database	35616633
Crinum amabile	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Curcuma mangga	Plant	KNApSAcK
Daphne papyracea	LOTUS Database	35616633
Diospyros mollis	LOTUS Database	35616633
Diphasiastrum alpinum	LOTUS Database	35616633
Equisetum arvense	LOTUS Database	35616633
Glycyrrhiza glabra	LOTUS Database	35616633
Gomphrena celosioides	Plant	KNApSAcK
Gynura japonica	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hedysarum polybotrys	LOTUS Database	35616633
Hellenia speciosa	LOTUS Database	35616633
Hordeum vulgare	LOTUS Database	35616633
Jasminum grandiflorum	Plant	KNApSAcK
Lepidium meyenii	LOTUS Database	35616633
Lonicera japonica	LOTUS Database	35616633
Lycoris radiata	LOTUS Database	35616633
Mandragora autumnalis	Plant	KNApSAcK
Matricaria chamomilla	Plant	KNApSAcK
Mitracarpus hirtus	LOTUS Database	35616633
Murraya exotica	Plant	KNApSAcK
Murraya paniculata	Plant	KNApSAcK
Myrtus communis	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Ostrinia nubilalis	LOTUS Database	35616633
Panax pseudoginseng	LOTUS Database	35616633
Paris polyphylla	LOTUS Database	35616633
Pellia epiphylla	LOTUS Database	35616633
Peperomia blanda	LOTUS Database	35616633
Pinus koraiensis	Plant	KNApSAcK
Pinus taeda	Plant	KNApSAcK
Plagiochila elegans	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633
Salvia hydrangea	LOTUS Database	35616633
Santalum album	Plant	KNApSAcK
Saussurea involucrata	LOTUS Database	35616633
Scutellaria baicalensis	LOTUS Database	35616633
Serratula wolfi	Plant	KNApSAcK
Sinapis alba	Plant	KNApSAcK
Siraitia grosvenorii	LOTUS Database	35616633
Smenospongia aurea	LOTUS Database	35616633
Syzygium aromaticum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tipuana tipu	Plant	KNApSAcK
Tricholoma matsutake	LOTUS Database	35616633
Trichosanthes cucumeroides	LOTUS Database	35616633
Trichosanthes kirilowii	LOTUS Database	35616633
Trichosanthes tricuspidata	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633
Tussilago farfara	LOTUS Database	35616633
Typhonium flagelliforme	LOTUS Database	35616633
Vaccinium vitis-idaea	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Wedelia prostrata	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum beecheyanum	LOTUS Database	35616633
Zanthoxylum schinifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid methyl ester (CHEBI:69187 )
Wax monoesters (LMFA07010470 )

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	7.41	ALOGPS
logP	6.4	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	81.85 m³·mol⁻¹	ChemAxon
Polarizability	36.41 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

External Links

HMDB ID

HMDB0061859

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003050

KNApSAcK ID

C00030755

Chemspider ID

Not Available

KEGG Compound ID

C16995

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8181

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fautz E, Rosenfelder G, Grotjahn L: Iso-branched 2- and 3-hydroxy fatty acids as characteristic lipid constituents of some gliding bacteria. J Bacteriol. 1979 Dec;140(3):852-8. doi: 10.1128/jb.140.3.852-858.1979. [PubMed:118159 ]
Fagret D, Rocca C, Machecourt J, Wolf JE, Dubois F, Mathieu JP, Comet M: Regional uptake of [123I]-16-iodo3-R,S-methyl hexadecanoic acid in patients with myocardial infarction. Comparison with thallium 201 uptake and wall motion. Am J Card Imaging. 1994 Jan;8(1):1-7. [PubMed:8130610 ]

Showing NP-Card for Methyl hexadecanoic acid (NP0044916)

MOL for NP0044916 (Methyl hexadecanoic acid)

3D MOL for NP0044916 (Methyl hexadecanoic acid)

3D SDF for NP0044916 (Methyl hexadecanoic acid)

3D-SDF for NP0044916 (Methyl hexadecanoic acid)

PDB for NP0044916 (Methyl hexadecanoic acid)

3D PDB for NP0044916 (Methyl hexadecanoic acid)

SMILES for NP0044916 (Methyl hexadecanoic acid)

INCHI for NP0044916 (Methyl hexadecanoic acid)

Structure for NP0044916 (Methyl hexadecanoic acid)

3D Structure for NP0044916 (Methyl hexadecanoic acid)