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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:02 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061859

Secondary Accession Numbers

HMDB61859

Metabolite Identification

Common Name

Methyl hexadecanoic acid

Description

Methyl hexadecanoic acid, also known as methyl palmitate or hexadecanoate 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 a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061859
     RDKit          3D
Methyl hexadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
    5.6602    2.9297   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    2.4611    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.2065    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.2203   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -1.0341   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -2.0506   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -2.0132   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.0762    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.4361    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.3719   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.7214   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.7454    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.1231    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -0.2111    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    1.2387    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    1.3532   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    1.0112   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    1.8312   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541    1.9344   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    4.0513   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    2.6200   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    2.5621   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    2.1891    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    3.2113    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.8215    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350    0.7681   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    0.0525    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.8365   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -1.5856   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -3.0003   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -2.4765    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -3.0793    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.9352   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.9785    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -0.0620    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -0.6626    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.4028    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.3252   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.0149   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -2.7726   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.5526   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.2694    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.9072    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.1599   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -2.1590    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -0.5451    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -0.2929    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.6119    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    1.8639    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2255    2.2079   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    2.6598   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543    0.9673   -2.4161 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>
HMDB0061859

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0061859
     RDKit          3D
Methyl hexadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
    5.6602    2.9297   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    2.4611    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.2065    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.2203   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -1.0341   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -2.0506   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -2.0132   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.0762    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.4361    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.3719   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.7214   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.7454    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.1231    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -0.2111    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    1.2387    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    1.3532   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    1.0112   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    1.8312   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541    1.9344   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    4.0513   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    2.6200   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    2.5621   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    2.1891    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    3.2113    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.8215    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350    0.7681   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    0.0525    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.8365   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -1.5856   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -3.0003   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -2.4765    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -3.0793    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.9352   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.9785    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -0.0620    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -0.6626    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.4028    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.3252   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.0149   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -2.7726   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.5526   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.2694    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.9072    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.1599   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -2.1590    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -0.5451    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -0.2929    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.6119    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    1.8639    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2255    2.2079   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    2.6598   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543    0.9673   -2.4161 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

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

COMPND    HMDB0061859
HETATM    1  C1  UNL     1       5.660   2.930  -0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.825   2.461   0.705  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.054   1.206   0.222  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.067   0.220  -0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.648  -1.034  -0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.783  -2.051  -0.238  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.349  -2.013  -0.011  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.655  -1.076   0.864  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.150  -1.436   0.928  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.521  -1.372  -0.391  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.988  -1.721  -0.345  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.681  -0.745   0.572  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.155  -1.123   0.567  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.937  -0.211   1.452  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.846   1.239   1.020  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.379   1.353  -0.353  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.657   1.011  -1.316  1.00  0.00           O  
HETATM   18  O2  UNL     1      -6.656   1.831  -0.564  1.00  0.00           O  
HETATM   19  C17 UNL     1      -7.154   1.934  -1.901  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.619   4.051  -0.463  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.225   2.620  -1.429  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.686   2.562  -0.376  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.449   2.189   1.569  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.092   3.211   1.053  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.337   1.489  -0.532  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.549   0.822   1.159  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.835   0.768  -0.841  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.745   0.053   0.755  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.303  -0.836  -1.869  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.661  -1.586  -1.009  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.934  -3.000  -0.920  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.311  -2.476   0.723  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.074  -3.079   0.359  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.870  -1.935  -1.054  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.987  -0.978   1.893  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.599  -0.062   0.326  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.342  -0.663   1.590  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.001  -2.403   1.447  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.387  -0.325  -0.781  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.085  -2.015  -1.185  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.111  -2.773  -0.017  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.413  -1.553  -1.361  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.488   0.269   0.194  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.304  -0.907   1.606  1.00  0.00           H  
HETATM   45  H26 UNL     1      -4.544  -1.160  -0.470  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.212  -2.159   0.956  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.990  -0.545   1.502  1.00  0.00           H  
HETATM   48  H29 UNL     1      -4.528  -0.293   2.485  1.00  0.00           H  
HETATM   49  H30 UNL     1      -3.809   1.612   1.043  1.00  0.00           H  
HETATM   50  H31 UNL     1      -5.456   1.864   1.686  1.00  0.00           H  
HETATM   51  H32 UNL     1      -8.225   2.208  -1.878  1.00  0.00           H  
HETATM   52  H33 UNL     1      -6.543   2.660  -2.487  1.00  0.00           H  
HETATM   53  H34 UNL     1      -7.054   0.967  -2.416  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   51   52   53
END

HMDB0061859
     RDKit          3D
Methyl hexadecanoic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
    5.6602    2.9297   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248    2.4611    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.2065    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.2203   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -1.0341   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -2.0506   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -2.0132   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.0762    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.4361    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.3719   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.7214   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.7454    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -1.1231    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9374   -0.2111    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    1.2387    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    1.3532   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    1.0112   -1.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    1.8312   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1541    1.9344   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    4.0513   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    2.6200   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    2.5621   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492    2.1891    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    3.2113    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.8215    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350    0.7681   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    0.0525    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.8365   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -1.5856   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -3.0003   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -2.4765    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -3.0793    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.9352   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.9785    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -0.0620    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -0.6626    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.4028    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.3252   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.0149   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -2.7726   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129   -1.5526   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883    0.2694    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.9072    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -1.1599   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -2.1590    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -0.5451    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -0.2929    2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    1.6119    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4561    1.8639    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2255    2.2079   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    2.6598   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543    0.9673   -2.4161 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

View in JSmol View Stereo Labels

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 Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

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

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 )

Ontology

Cytoplasm (HMDB: HMDB0061859)
Cell membrane (HMDB: HMDB0061859)

Biofluid or Excreta

Urine (HMDB: HMDB0061859)

Non-excretory biofluid

Saliva (PMID: 24421258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0061859)

Source

Endogenous

Endogenous (HMDB: HMDB0061859)

Animal

Animal (HMDB: HMDB0061859)

Exogenous

Food

Food (HMDB: HMDB0061859)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0061859)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0061859)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0061859)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0061859)

Nutrient

Nutrient (HMDB: HMDB0061859)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.5e-05 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.773	31661259
DarkChem	[M-H]-	171.377	31661259
DeepCCS	[M+H]+	165.622	30932474
DeepCCS	[M-H]-	161.779	30932474
DeepCCS	[M-2H]-	199.633	30932474
DeepCCS	[M+Na]+	175.298	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	181.3	32859911
AllCCS	[M+Na]+	182.1	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	178.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl hexadecanoic acid	CCCCCCCCCCCCCCCC(=O)OC	2227.8	Standard polar	33892256
Methyl hexadecanoic acid	CCCCCCCCCCCCCCCC(=O)OC	1904.2	Standard non polar	33892256
Methyl hexadecanoic acid	CCCCCCCCCCCCCCCC(=O)OC	1953.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl hexadecanoic acid GC-MS (Non-derivatized)	splash10-000i-9410000000-06e342f68cdd631a32fa	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl hexadecanoic acid CI-B (Non-derivatized)	splash10-00di-0090000000-db5787e9b3eaac96f146	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl hexadecanoic acid EI-B (Non-derivatized)	splash10-00dr-9100000000-683d8a1de530bbfa7510	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl hexadecanoic acid EI-B (Non-derivatized)	splash10-05g3-9000000000-a2b255dd0fdd1efd2edc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl hexadecanoic acid EI-B (Non-derivatized)	splash10-05fr-9000000000-baccd6187fe64ba0fb81	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl hexadecanoic acid GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-6e386a4925d22e506f67	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl hexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-5920000000-18adf3ceb15daf1890ff	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl hexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid Orbitrap 4V, positive-QTOF	splash10-00di-0090000000-e3f1fb41bc39cf5c3980	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid Orbitrap 7V, positive-QTOF	splash10-00di-0190000000-837b670351375a88e317	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid Orbitrap 9V, positive-QTOF	splash10-00di-5980000000-412d3cc4d2d44a828547	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid Orbitrap 12V, positive-QTOF	splash10-0uyj-8910000000-abb13bbae38141c27067	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid Orbitrap 15V, positive-QTOF	splash10-0uej-9600000000-6d6061fa61e38f88aceb	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-0gbi-1910000000-3309cf3659c2c2662fe6	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-00di-9000000000-1501685b2e06c466d3b7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-000i-9000000000-e103d05527cb34385856	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-0a4i-9000000000-cad0cc415c906a783cfc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-0abc-5900000000-252b278e11ad05aaf4f5	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-01vt-1900000000-9e5b1071dde4e1224b3e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-0a4i-5900000000-356dc1d8cd57cb9b8810	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyl hexadecanoic acid n/a 18V, positive-QTOF	splash10-00di-3900000000-8c7e326caeaf4b57bbd0	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 10V, Positive-QTOF	splash10-00dr-0190000000-8d32a33ec60435ad4078	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 20V, Positive-QTOF	splash10-00ds-6970000000-be7dcb63dde8bf429a3d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 40V, Positive-QTOF	splash10-052f-9610000000-bb567c889e6285679c0d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 10V, Negative-QTOF	splash10-014i-0090000000-d0e2f55cef37f22099f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 20V, Negative-QTOF	splash10-014r-1090000000-1b8c8aae3c8b029cfbd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 40V, Negative-QTOF	splash10-052f-9240000000-4159ba9834de8d7f67c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 10V, Negative-QTOF	splash10-00kr-0090000000-5b7592ccc42ad579e1ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 20V, Negative-QTOF	splash10-014r-1090000000-dbc31b0134593f446482	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 40V, Negative-QTOF	splash10-0a4l-9230000000-db97441651327b503413	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 10V, Positive-QTOF	splash10-00di-3290000000-bf26cd76362604fe9bd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 20V, Positive-QTOF	splash10-0ab9-9320000000-09573567cce883917735	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl hexadecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-0dd6e755d6f048efee33	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

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. [PubMed:118159 ]
Mjabri B, Boucrot P, Aubry J: Hexadecanoic and neuraminic acid incorporations in two rat colon carcinoma cell lipids: selective influence of 1-O-octadecyl 2-O-methyl-3-phosphocholine on glycerolipid and ganglioside biosynthesis. Arch Int Physiol Biochim. 1990 Aug;98(4):163-71. [PubMed:1707612 ]
Fagret D, Bontemps L, Apparu M, Keriel C, Mathieu JP, Pernin C, Vidal M, Comet M, Cuchet P: Kinetics of iodomethylated hexadecanoic acid metabolism in the rat myocardium: influence of the number and the position of methyl radicals. Int J Nucl Med Biol. 1985;12(5):363-7. [PubMed:3833822 ]
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 ]
Dharmaratne HR, Nanayakkara NP, Khan IA: (-)-3 beta,4 beta-epoxyvalerenic acid from Valeriana officinalis. Planta Med. 2002 Jul;68(7):661-2. [PubMed:12143008 ]
Yuan C, Nan P, Shi S, Zhong Y: Chemical composition of the essential oils of two Chinese endemic Meconopsis species. Z Naturforsch C. 2003 May-Jun;58(5-6):313-5. [PubMed:12872920 ]
Goren AC, Bilsel G, Altun M, Satil F, Dirmenci T: Fatty acid composition of seeds of Satureja thymbra and S. cuneifolia. Z Naturforsch C. 2003 Jul-Aug;58(7-8):502-4. [PubMed:12939035 ]
HANSEN RP, SHORLAND FB, COOKE NJ: The branched-chain fatty acids of mutton fat. I. The isolation of ( )-14-methyl-hexadecanoic acid. Biochem J. 1952 Oct;52(2):203-7. [PubMed:13018208 ]
GERSON T, SHORLAND FB, ADAMS Y, BELL ME: Further studies on the metabolism of the (plus)-anteiso-acids, (plus)-12-methyltetradecanoic acid and (plus)-14-methyl-hexadecanoic acid, in the rat. Biochem J. 1959 Dec;73:594-6. [PubMed:13827622 ]
El-Mawla AM, Farag SF, Beuerle T: Cinnamyl alcohols and methyl esters of fatty acids from Wedelia prostrata callus cultures. Nat Prod Res. 2011 Jan;25(1):45-52. doi: 10.1080/14786419.2010.482937. [PubMed:21240761 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl hexadecanoic acid (HMDB0061859)

MOL for HMDB0061859 (Methyl hexadecanoic acid)

3D MOL for HMDB0061859 (Methyl hexadecanoic acid)

3D SDF for HMDB0061859 (Methyl hexadecanoic acid)

3D-SDF for HMDB0061859 (Methyl hexadecanoic acid)

PDB for HMDB0061859 (Methyl hexadecanoic acid)

3D PDB for HMDB0061859 (Methyl hexadecanoic acid)

SMILES for HMDB0061859 (Methyl hexadecanoic acid)

INCHI for HMDB0061859 (Methyl hexadecanoic acid)

Structure for HMDB0061859 (Methyl hexadecanoic acid)

3D Structure for HMDB0061859 (Methyl hexadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra