Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:37:54 UTC

Update Date

2021-09-24 10:37:54 UTC

HMDB ID

HMDB0304547

Secondary Accession Numbers

None

Metabolite Identification

Common Name

œâ-hydroxylaurate

Description

œâ-hydroxylaurate, also known as ω-hydroxylauric acid or 12-hydroxydodecanoic acid, belongs to medium-chain hydroxy acids and derivatives class of compounds. Those are hydroxy acids with a 6 to 12 carbon atoms long side chain. œâ-hydroxylaurate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). œâ-hydroxylaurate can be found in a number of food items such as hedge mustard, lichee, pecan nut, and java plum, which makes œâ-hydroxylaurate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304547
     RDKit          3D
œâ-hydroxylaurate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4667   -0.0820    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    0.7758    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    1.9664    2.1011 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9788    0.6492    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6331   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.6948   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.4491   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.3764   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -0.8836   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8773   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.2530   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    0.1909   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.2726    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511    0.2062    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    0.2803    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    0.6923   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.5465   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -0.6898   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.4949    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.6816   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.7527    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.3900   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    0.4612   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.2270   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.5109    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.0175   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -1.8001   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.8450    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -1.8409   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    1.2551   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.2587   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.8246   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.9642   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.5754    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    1.1953    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.0540    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -0.7704    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -0.5114    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
M  CHG  1   3  -1
M  END


  Mrv1533005141513052D          

 15 14  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
HMDB0304547

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1

> <INCHI_KEY>
ZDHCZVWCTKTBRY-UHFFFAOYSA-M

> <FORMULA>
C12H23O3

> <MOLECULAR_WEIGHT>
215.314

> <EXACT_MASS>
215.165268181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.42082832864165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxydodecanoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.041629501

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
71.44539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxydodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304547
     RDKit          3D
œâ-hydroxylaurate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4667   -0.0820    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    0.7758    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    1.9664    2.1011 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9788    0.6492    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6331   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.6948   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.4491   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.3764   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -0.8836   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8773   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.2530   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    0.1909   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.2726    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511    0.2062    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    0.2803    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    0.6923   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.5465   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -0.6898   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.4949    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.6816   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.7527    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.3900   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    0.4612   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.2270   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.5109    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.0175   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -1.8001   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.8450    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -1.8409   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    1.2551   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.2587   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.8246   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.9642   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.5754    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    1.1953    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.0540    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -0.7704    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -0.5114    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
M  CHG  1   3  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.883   6.668   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.216   8.978   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0304547
HETATM    1  O1  UNL     1       4.467  -0.082   2.294  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.907   0.776   1.510  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.371   1.966   2.101  1.00  0.00           O1-
HETATM    4  C2  UNL     1       4.979   0.649   0.050  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.360  -0.633  -0.414  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.915  -0.695  -0.056  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.150   0.449  -0.692  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.674   0.376  -0.345  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.034  -0.884  -0.807  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.424  -0.877  -0.412  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.212   0.253  -0.998  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.665   0.191  -0.576  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.849   0.273   0.915  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.351   0.206   1.178  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.565   0.280   2.569  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.069   0.692  -0.294  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.492   1.546  -0.439  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.520  -0.690  -1.516  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.940  -1.495   0.005  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.535  -1.682  -0.467  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.756  -0.753   1.023  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.531   1.390  -0.244  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.359   0.461  -1.756  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.174   1.227  -0.861  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.528   0.511   0.731  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.058  -1.017  -1.908  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.491  -1.800  -0.356  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.546  -0.845   0.697  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.925  -1.841  -0.713  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.826   1.255  -0.671  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.120   0.259  -2.102  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.053  -0.825  -0.883  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.259   0.964  -1.105  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.392  -0.575   1.444  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.423   1.195   1.351  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.815   1.054   0.673  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.766  -0.770   0.866  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.118  -0.511   2.954  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   38
END

HMDB0304547
     RDKit          3D
œâ-hydroxylaurate
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.4667   -0.0820    2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    0.7758    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    1.9664    2.1011 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9788    0.6492    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.6331   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.6948   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.4491   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.3764   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -0.8836   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.8773   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.2530   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    0.1909   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.2726    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511    0.2062    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647    0.2803    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    0.6923   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.5465   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -0.6898   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.4949    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.6816   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.7527    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.3900   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    0.4612   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    1.2270   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.5109    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -1.0175   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -1.8001   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.8450    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -1.8409   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    1.2551   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.2587   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.8246   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.9642   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -0.5754    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    1.1953    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.0540    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -0.7704    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -0.5114    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
M  CHG  1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Hydroxydodecanoate	ChEBI
12-OH Dodecanoate	ChEBI
12-OH Laurate	ChEBI
Omega-hydroxy laurate	ChEBI
Omega-hydroxydodecanoate	ChEBI
Omega-OH dodecanoate	ChEBI
12-Hydroxydodecanoic acid	Generator
12-OH Dodecanoic acid	Generator
12-OH Lauric acid	Generator
Omega-hydroxy lauric acid	Generator
Omega-hydroxydodecanoic acid	Generator
Omega-OH dodecanoic acid	Generator
12-Hydroxylauric acid	Generator
12-Hydroxydodecanate	ChEBI
12-Hydroxydodecanic acid	Generator
ω-hydroxylauric acid	Generator
ω-hydroxylaate	Generator
ω-hydroxylaic acid	Generator
12-OH Laate	Generator
12-OH Laic acid	Generator
Omega-hydroxy laate	Generator
Omega-hydroxy laic acid	Generator
Ω-hydroxylauric acid	Generator
Omega-hydroxylauric acid	MeSH

Chemical Formula

C₁₂H₂₃O₃

Average Molecular Weight

215.314

Monoisotopic Molecular Weight

215.165268181

IUPAC Name

12-hydroxydodecanoate

Traditional Name

12-hydroxydodecanoate

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1

InChI Key

ZDHCZVWCTKTBRY-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Straight chain fatty acid
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

omega-hydroxy fatty acid anion (CHEBI:36204 )
a ω-hydroxy fatty acid (CPD-12282 )
a medium chain fatty acid (CPD-12282 )

Ontology

Not Available

Not Available

Not Available

Not Available

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
logP	3.89	ALOGPS
logP	3.04	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.45 m³·mol⁻¹	ChemAxon
Polarizability	26.42 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
AllCCS	[M+H]+	150.972	32859911
AllCCS	[M+H-H2O]+	147.463	32859911
AllCCS	[M+Na]+	155.171	32859911
AllCCS	[M+NH4]+	154.232	32859911
AllCCS	[M-H]-	152.795	32859911
AllCCS	[M+Na-2H]-	153.628	32859911
AllCCS	[M+HCOO]-	154.656	32859911
DeepCCS	[M+H]+	158.142	30932474
DeepCCS	[M-H]-	154.298	30932474
DeepCCS	[M-2H]-	191.767	30932474
DeepCCS	[M+Na]+	167.072	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - œâ-hydroxylaurate 10V, Negative-QTOF	splash10-00kb-0930000000-0b23d328e8b1a20dd3cd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - œâ-hydroxylaurate 20V, Negative-QTOF	splash10-0002-0910000000-9a41add9ea7982ac232c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - œâ-hydroxylaurate 40V, Negative-QTOF	splash10-0fr5-3900000000-5233f452d3fd035c0ed2	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031312

KNApSAcK ID

Not Available

Chemspider ID

7827733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

36204

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

Not Available

Showing metabocard for œâ-hydroxylaurate (HMDB0304547)

MOL for HMDB0304547 (œâ-hydroxylaurate)

3D MOL for HMDB0304547 (œâ-hydroxylaurate)

3D SDF for HMDB0304547 (œâ-hydroxylaurate)

3D-SDF for HMDB0304547 (œâ-hydroxylaurate)

PDB for HMDB0304547 (œâ-hydroxylaurate)

3D PDB for HMDB0304547 (œâ-hydroxylaurate)

SMILES for HMDB0304547 (œâ-hydroxylaurate)

INCHI for HMDB0304547 (œâ-hydroxylaurate)

Structure for HMDB0304547 (œâ-hydroxylaurate)

3D Structure for HMDB0304547 (œâ-hydroxylaurate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra