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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:32:56 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059850

Secondary Accession Numbers

HMDB59850

Metabolite Identification

Common Name

Ethyl 3-hydroxydodecanoate

Description

Ethyl 3-hydroxydodecanoate 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. Ethyl 3-hydroxydodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059850
     RDKit          3D
Ethyl 3-hydroxydodecanoate
 45 44  0  0  0  0  0  0  0  0999 V2000
   -6.8943   -0.3150   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.2970   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    0.8484   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.9046    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.3579   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.2858    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.8582    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    0.9323    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.2452    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.5727   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.8448   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.3434   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.4659   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2465   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.2760    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -0.1816    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -1.1106    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7542   -0.2900   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018    0.5866   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186   -1.2025   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -0.1937    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.2713   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.6990   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833    1.7855   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.1040    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.7433   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.5080   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.1986    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.2415    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.2233    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.8141    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.9075   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0002    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.9032    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.1397    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -0.1724    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.5784   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.2399   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.3758   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.0293   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -0.5703    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    0.8519    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -1.6135    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -0.4892    3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -1.8852    2.1521 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
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END


  Mrv0541 03071314322D          

 17 16  0  0  0  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059850

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(O)CC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h13,15H,3-12H2,1-2H3

> <INCHI_KEY>
CQLRIUYMQWJYSR-UHFFFAOYSA-N

> <FORMULA>
C14H28O3

> <MOLECULAR_WEIGHT>
244.3703

> <EXACT_MASS>
244.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32874395614874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-hydroxydodecanoate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.7501990613333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.000112997580207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798750574858418

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.71279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-hydroxydodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059850
     RDKit          3D
Ethyl 3-hydroxydodecanoate
 45 44  0  0  0  0  0  0  0  0999 V2000
   -6.8943   -0.3150   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.2970   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    0.8484   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.9046    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.3579   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.2858    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.8582    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    0.9323    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.2452    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.5727   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.8448   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.3434   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.4659   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2465   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.2760    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -0.1816    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -1.1106    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7542   -0.2900   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018    0.5866   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186   -1.2025   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -0.1937    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.2713   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.6990   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833    1.7855   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.1040    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.7433   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.5080   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.1986    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.2415    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.2233    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.8141    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.9075   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0002    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.9032    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.1397    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -0.1724    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.5784   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.2399   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.3758   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.0293   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -0.5703    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    0.8519    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -1.6135    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -0.4892    3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -1.8852    2.1521 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
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.759  -8.208   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12   13   14                                                       
CONECT   13   11   12   15                                                  
CONECT   14   12   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17    4   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0059850
HETATM    1  C1  UNL     1      -6.894  -0.315  -0.879  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.555  -0.297  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.707   0.848  -0.638  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.387   0.905   0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.596  -0.358  -0.172  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.251  -0.286   0.535  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.421   0.858   0.044  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.912   0.932   0.739  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.795  -0.245   0.571  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.203  -0.573  -0.816  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.081  -0.845  -1.617  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.161   0.343  -1.477  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.468   0.466  -0.799  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.367   1.247  -1.227  1.00  0.00           O  
HETATM   15  O3  UNL     1       4.737  -0.276   0.323  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.985  -0.182   0.991  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.946  -1.111   2.177  1.00  0.00           C  
HETATM   18  H1  UNL     1      -7.754  -0.290  -0.181  1.00  0.00           H  
HETATM   19  H2  UNL     1      -7.002   0.587  -1.520  1.00  0.00           H  
HETATM   20  H3  UNL     1      -7.019  -1.203  -1.516  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.774  -0.194   0.926  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.065  -1.271  -0.405  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.488   0.699  -1.729  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.283   1.786  -0.511  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.471   1.104   1.151  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.817   1.743  -0.450  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.486  -0.508  -1.254  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.148  -1.199   0.267  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.736  -1.242   0.364  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.479  -0.223   1.617  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.952   1.814   0.347  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.343   0.908  -1.048  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.672   1.000   1.842  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.390   1.903   0.503  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.200  -1.140   0.934  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.653  -0.172   1.253  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.726  -1.578  -0.755  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.400  -1.240  -2.467  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.787   1.376  -1.624  1.00  0.00           H  
HETATM   40  H23 UNL     1       3.376  -0.029  -2.519  1.00  0.00           H  
HETATM   41  H24 UNL     1       6.815  -0.570   0.325  1.00  0.00           H  
HETATM   42  H25 UNL     1       6.226   0.852   1.282  1.00  0.00           H  
HETATM   43  H26 UNL     1       4.962  -1.614   2.249  1.00  0.00           H  
HETATM   44  H27 UNL     1       6.019  -0.489   3.111  1.00  0.00           H  
HETATM   45  H28 UNL     1       6.745  -1.885   2.152  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   41   42
CONECT   17   43   44   45
END

HMDB0059850
     RDKit          3D
Ethyl 3-hydroxydodecanoate
 45 44  0  0  0  0  0  0  0  0999 V2000
   -6.8943   -0.3150   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.2970   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    0.8484   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.9046    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.3579   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.2858    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.8582    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    0.9323    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.2452    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.5727   -0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.8448   -1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607    0.3434   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.4659   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    1.2465   -1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.2760    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -0.1816    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -1.1106    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7542   -0.2900   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018    0.5866   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186   -1.2025   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -0.1937    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -1.2713   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    0.6990   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833    1.7855   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    1.1040    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.7433   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.5080   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -1.1986    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.2415    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.2233    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    1.8141    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.9075   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.0002    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.9032    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.1397    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -0.1724    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.5784   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.2399   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.3758   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -0.0293   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -0.5703    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    0.8519    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -1.6135    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -0.4892    3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448   -1.8852    2.1521 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
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-hydroxydodecanoic acid	Generator

Chemical Formula

C₁₄H₂₈O₃

Average Molecular Weight

244.3703

Monoisotopic Molecular Weight

244.203844762

IUPAC Name

ethyl 3-hydroxydodecanoate

Traditional Name

ethyl 3-hydroxydodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)CC(=O)OCC

InChI Identifier

InChI=1S/C14H28O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h13,15H,3-12H2,1-2H3

InChI Key

CQLRIUYMQWJYSR-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 ester
Beta-hydroxy acid
Hydroxy acid
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

Cellular substructure

Membrane (HMDB: HMDB0059850)

Process

Not Available

Role

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
Water Solubility	0.045 g/L	ALOGPS
logP	4.31	ALOGPS
logP	3.75	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.8	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	12	ChemAxon
Refractivity	69.71 m³·mol⁻¹	ChemAxon
Polarizability	30.33 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]+	162.857	31661259
DarkChem	[M-H]-	162.471	31661259
DeepCCS	[M+H]+	164.453	30932474
DeepCCS	[M-H]-	160.818	30932474
DeepCCS	[M-2H]-	198.007	30932474
DeepCCS	[M+Na]+	173.594	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.5	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	167.3	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-hydroxydodecanoate	CCCCCCCCCC(O)CC(=O)OCC	2530.0	Standard polar	33892256
Ethyl 3-hydroxydodecanoate	CCCCCCCCCC(O)CC(=O)OCC	1702.9	Standard non polar	33892256
Ethyl 3-hydroxydodecanoate	CCCCCCCCCC(O)CC(=O)OCC	1781.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-hydroxydodecanoate,1TMS,isomer #1	CCCCCCCCCC(CC(=O)OCC)O[Si](C)(C)C	1797.8	Semi standard non polar	33892256
Ethyl 3-hydroxydodecanoate,1TBDMS,isomer #1	CCCCCCCCCC(CC(=O)OCC)O[Si](C)(C)C(C)(C)C	2026.5	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 - Ethyl 3-hydroxydodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-8920000000-274d9018c56330659da4	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-hydroxydodecanoate GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9040000000-584b188a3b3b55be962c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-hydroxydodecanoate 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 - Ethyl 3-hydroxydodecanoate 10V, Positive-QTOF	splash10-002b-1490000000-6dfa8124da84b822c344	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 20V, Positive-QTOF	splash10-002b-5930000000-13bb253dbe69ef66d6f0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 40V, Positive-QTOF	splash10-052f-9200000000-165b4f18d6cdb8b9b58b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 10V, Negative-QTOF	splash10-0007-3690000000-27afb360ae6102fe3a5b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 20V, Negative-QTOF	splash10-0002-7930000000-782324d94af5bbf5de4f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 40V, Negative-QTOF	splash10-052e-9500000000-df26013fee76ddf6726c	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 10V, Positive-QTOF	splash10-0002-5690000000-c2ffa3b6d40918b7fe7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 20V, Positive-QTOF	splash10-0avr-9200000000-3292128f2ed400067ea2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-8a339bf89cfc8c42d0b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 10V, Negative-QTOF	splash10-000f-9150000000-778a6347b88ed6256964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 20V, Negative-QTOF	splash10-052g-9610000000-993da38cb59a4e7e5f91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-hydroxydodecanoate 40V, Negative-QTOF	splash10-0aou-9300000000-8b8bf191dc3ded5cdd5c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

575843

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

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 Ethyl 3-hydroxydodecanoate (HMDB0059850)

MOL for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

3D MOL for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

3D SDF for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

3D-SDF for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

PDB for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

3D PDB for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

SMILES for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

INCHI for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

Structure for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

3D Structure for HMDB0059850 (Ethyl 3-hydroxydodecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra