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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

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Cellular substructure

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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061859)

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)

Exogenous (HMDB: HMDB0061859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0061859)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0061859)

Lipid metabolism pathway (HMDB: HMDB0061859)

Biochemical process

Lipid transport (HMDB: HMDB0061859)

Role

Biological role

Energy source (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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.29 minutes	32390414
Predicted by Siyang on May 30, 2022	26.2279 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3331.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	828.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	307.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	472.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	569.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1081.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1093.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2403.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	675.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2084.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	840.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	583.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	857.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	722.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

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

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 Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized