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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:44 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031061

Secondary Accession Numbers

HMDB31061

Metabolite Identification

Common Name

10-Hydroxymyristic acid methyl ester

Description

10-Hydroxymyristic acid methyl ester belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 10-Hydroxymyristic acid methyl ester.

Structure

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

HMDB0031061
     RDKit          3D
10-Hydroxymyristic acid methyl ester
 48 47  0  0  0  0  0  0  0  0999 V2000
   -5.0012    0.9981    2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.4414    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.1497    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.8760   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.2413   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.2626   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.0187   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.6160   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.1529   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.4675   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.3361   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5308   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.4027   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2712    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.3700    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.0750    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.9426    2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.0527    3.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.2091    2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.2235    3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.8815    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    1.3956    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -0.1766    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.7859    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.7147    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -1.2872   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.8899   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.6836   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.1424   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.6182    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.0057   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.6209   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.7835   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.2554   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.4705   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -2.1018   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -2.0635   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.9413   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.3586   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.5340   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.0392   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -1.4041   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.2571   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357    1.2867    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.2808    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    0.6873    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.4874    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733    2.1326    3.5084 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
  5  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  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END


  Mrv0541 05061305422D          

 18 17  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031061

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(O)CCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O3/c1-3-4-11-14(16)12-9-7-5-6-8-10-13-15(17)18-2/h14,16H,3-13H2,1-2H3

> <INCHI_KEY>
XWWWWMGJQNMRKX-UHFFFAOYSA-N

> <FORMULA>
C15H30O3

> <MOLECULAR_WEIGHT>
258.3969

> <EXACT_MASS>
258.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88930464474252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 10-hydroxytetradecanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.126620976666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.48417890002729

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748193753374464

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
74.32019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxytetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031061
     RDKit          3D
10-Hydroxymyristic acid methyl ester
 48 47  0  0  0  0  0  0  0  0999 V2000
   -5.0012    0.9981    2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.4414    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.1497    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.8760   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.2413   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.2626   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.0187   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.6160   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.1529   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.4675   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.3361   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5308   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.4027   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2712    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.3700    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.0750    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.9426    2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.0527    3.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.2091    2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.2235    3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.8815    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    1.3956    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -0.1766    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.7859    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.7147    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -1.2872   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.8899   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.6836   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.1424   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.6182    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.0057   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.6209   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.7835   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.2554   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.4705   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -2.1018   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -2.0635   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.9413   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.3586   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.5340   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.0392   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -1.4041   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.2571   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357    1.2867    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.2808    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    0.6873    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.4874    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733    2.1326    3.5084 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
  5  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  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.527   6.462   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.531  10.312   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.864   8.002   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    4                                                       
CONECT    4    3   11                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    4   14                                                       
CONECT   12    9   14                                                       
CONECT   13   10   15                                                       
CONECT   14   11   12   16                                                  
CONECT   15   13   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0031061
HETATM    1  C1  UNL     1      -5.001   0.998   2.735  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.961   0.441   1.710  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.753  -0.150   0.613  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.030  -0.876  -0.436  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.972  -0.241  -1.249  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.639  -1.263  -2.223  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.708  -0.019  -0.459  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.603   0.616  -1.265  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.098  -0.153  -2.419  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.520  -1.468  -2.050  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.708  -1.336  -1.127  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.808  -0.531  -1.725  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.009  -0.403  -0.815  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.635   0.271   0.485  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.867   0.370   1.336  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.963  -0.075   0.914  1.00  0.00           O  
HETATM   17  O3  UNL     1       4.844   0.943   2.591  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.985   1.053   3.421  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.722   0.209   2.964  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.411   1.224   3.637  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.466   1.881   2.270  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.462   1.396   1.353  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.210  -0.177   2.184  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.611  -0.786   1.036  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.360   0.715   0.162  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.864  -1.287  -1.133  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.642  -1.890  -0.027  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.256   0.684  -1.747  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.374  -1.142  -2.900  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.876   0.618   0.383  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.360  -1.006  -0.036  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.936   1.621  -1.580  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.243   0.784  -0.559  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.824  -0.255  -3.255  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.727   0.471  -2.878  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.207  -2.102  -1.509  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.801  -2.063  -2.961  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.326  -0.941  -0.160  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.082  -2.359  -0.928  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.502   0.534  -1.932  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.151  -1.039  -2.640  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.432  -1.404  -0.651  1.00  0.00           H  
HETATM   43  H25 UNL     1       4.736   0.257  -1.374  1.00  0.00           H  
HETATM   44  H26 UNL     1       3.236   1.287   0.281  1.00  0.00           H  
HETATM   45  H27 UNL     1       2.841  -0.281   1.002  1.00  0.00           H  
HETATM   46  H28 UNL     1       5.806   0.687   4.436  1.00  0.00           H  
HETATM   47  H29 UNL     1       6.852   0.487   3.017  1.00  0.00           H  
HETATM   48  H30 UNL     1       6.273   2.133   3.508  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6    7   28
CONECT    6   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   46   47   48
END

HMDB0031061
     RDKit          3D
10-Hydroxymyristic acid methyl ester
 48 47  0  0  0  0  0  0  0  0999 V2000
   -5.0012    0.9981    2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.4414    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.1497    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.8760   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.2413   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -1.2626   -2.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -0.0187   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    0.6160   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.1529   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.4675   -2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.3361   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5308   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -0.4027   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2712    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.3700    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634   -0.0750    0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.9426    2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.0527    3.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.2091    2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.2235    3.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    1.8815    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    1.3956    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -0.1766    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6108   -0.7859    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.7147    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8644   -1.2872   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.8899   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.6836   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.1424   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    0.6182    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.0057   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.6209   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    0.7835   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.2554   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.4705   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -2.1018   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -2.0635   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.9413   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -2.3586   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.5340   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.0392   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317   -1.4041   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    0.2571   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357    1.2867    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.2808    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    0.6873    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.4874    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733    2.1326    3.5084 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
  5  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  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Hydroxymyristate methyl ester	Generator
Methyl 10-hydroxytetradecanoic acid	Generator

Chemical Formula

C₁₅H₃₀O₃

Average Molecular Weight

258.3969

Monoisotopic Molecular Weight

258.219494826

IUPAC Name

methyl 10-hydroxytetradecanoate

Traditional Name

methyl 10-hydroxytetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCC(O)CCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C15H30O3/c1-3-4-11-14(16)12-9-7-5-6-8-10-13-15(17)18-2/h14,16H,3-13H2,1-2H3

InChI Key

XWWWWMGJQNMRKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031061)
Cell membrane (HMDB: HMDB0031061)

Biofluid or Excreta

Urine (HMDB: HMDB0031061)

Cellular substructure

Extracellular (HMDB: HMDB0031061)
Membrane (HMDB: HMDB0031061)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031061)

Source

Endogenous

Endogenous (HMDB: HMDB0031061)

Plant

Poaceae (HMDB: HMDB0031061)

Animal

Animal (HMDB: HMDB0031061)

Exogenous

Food

Food (HMDB: HMDB0031061)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Oat (FooDB: FOOD00022)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031061)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031061)

Cellular process

Cell signaling (HMDB: HMDB0031061)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031061)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031061)

Nutrient

Nutrient (HMDB: HMDB0031061)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031061)

Emulsifier (HMDB: HMDB0031061)

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	0.016 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	74.32 m³·mol⁻¹	ChemAxon
Polarizability	32.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	166.804	31661259
DarkChem	[M-H]-	165.884	31661259
DeepCCS	[M+H]+	162.736	30932474
DeepCCS	[M-H]-	158.784	30932474
DeepCCS	[M-2H]-	196.542	30932474
DeepCCS	[M+Na]+	172.207	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	169.8	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	172.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxymyristic acid methyl ester	CCCCC(O)CCCCCCCCC(=O)OC	2712.4	Standard polar	33892256
10-Hydroxymyristic acid methyl ester	CCCCC(O)CCCCCCCCC(=O)OC	1826.1	Standard non polar	33892256
10-Hydroxymyristic acid methyl ester	CCCCC(O)CCCCCCCCC(=O)OC	1949.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxymyristic acid methyl ester,1TMS,isomer #1	CCCCC(CCCCCCCCC(=O)OC)O[Si](C)(C)C	1960.7	Semi standard non polar	33892256
10-Hydroxymyristic acid methyl ester,1TBDMS,isomer #1	CCCCC(CCCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C	2193.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyristic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9610000000-6c55113ed6823a80d80f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyristic acid methyl ester GC-MS (1 TMS) - 70eV, Positive	splash10-05to-9681000000-3997795ef0668635a64c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyristic acid methyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyristic acid methyl ester 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 10V, Positive-QTOF	splash10-0a6u-0090000000-8d95b5bc9b54ae9c4375	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 20V, Positive-QTOF	splash10-052f-7890000000-9fcea2182debd096993c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 40V, Positive-QTOF	splash10-052f-9200000000-ae609a6f2dfaf3925c54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 10V, Negative-QTOF	splash10-0a4i-0090000000-5f2557da051ea26e4905	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 20V, Negative-QTOF	splash10-0a4i-2190000000-5e371e7a6629cb422039	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 40V, Negative-QTOF	splash10-052f-9310000000-949d3fb75f09dd513f6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 10V, Negative-QTOF	splash10-056r-0090000000-73481b77e88e6c35a41f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 20V, Negative-QTOF	splash10-0a4i-1190000000-d6eb4505d7d2437a3344	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 40V, Negative-QTOF	splash10-05bf-9810000000-5eb722acc9e22e3d8dfe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 10V, Positive-QTOF	splash10-0a4l-2590000000-59814c98f5a1cd2de341	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 20V, Positive-QTOF	splash10-0600-9620000000-f11b7774422c546e6d37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyristic acid methyl ester 40V, Positive-QTOF	splash10-0a4i-9300000000-0c113cac7d4d95a0d4df	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003063

KNApSAcK ID

Not Available

Chemspider ID

35013310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101533769

PDB ID

Not Available

ChEBI ID

172502

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 10-Hydroxymyristic acid methyl ester (HMDB0031061)

MOL for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

3D MOL for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

3D SDF for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

3D-SDF for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

PDB for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

3D PDB for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

SMILES for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

INCHI for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

Structure for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

3D Structure for HMDB0031061 (10-Hydroxymyristic acid methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra