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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:15:14 UTC

Update Date

2021-09-26 22:53:27 UTC

HMDB ID

HMDB0245154

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxydodecanoic acid

Description

2-Hydroxydodecanoic acid, also known as alpha-hydroxy lauric acid or a-hydroxy laate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 2-Hydroxydodecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxydodecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxydodecanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245154
     RDKit          3D
2-Hydroxydodecanoic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7305   -1.0086    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    0.2399    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    1.3332    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.1165   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    0.0547   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.0256   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.2446   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.2603   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.5211   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    0.4978    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.0658    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1985    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.0724    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    1.1415   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.0878    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -0.8427   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -1.3984    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8764    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    0.6302    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.0186    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    1.7183   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    2.2368    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    1.0661    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    2.0918   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.2728   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -0.9697   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.9342   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.8081   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.4871    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.2413   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.6937   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -1.0749   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4654   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.5335   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.5160    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.4870   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    0.7560    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -1.7610    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -1.1267    0.1429 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
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
M  END


  Mrv1533004171504042D          

 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
    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
   12.6177    4.8099    0.0000 O   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
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245154

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)

> <INCHI_KEY>
YDZIJQXINJLRLL-UHFFFAOYSA-N

> <FORMULA>
C12H24O3

> <MOLECULAR_WEIGHT>
216.321

> <EXACT_MASS>
216.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.609992005513977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxydodecanoic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6072421969999997

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148890034412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528712514443

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.171800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxydodecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245154
     RDKit          3D
2-Hydroxydodecanoic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7305   -1.0086    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    0.2399    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    1.3332    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.1165   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    0.0547   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.0256   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.2446   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.2603   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.5211   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    0.4978    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.0658    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1985    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.0724    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    1.1415   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.0878    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -0.8427   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -1.3984    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8764    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    0.6302    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.0186    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    1.7183   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    2.2368    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    1.0661    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    2.0918   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.2728   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -0.9697   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.9342   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.8081   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.4871    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.2413   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.6937   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -1.0749   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4654   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.5335   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.5160    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.4870   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    0.7560    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -1.7610    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -1.1267    0.1429 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
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0245154
HETATM    1  C1  UNL     1      -4.731  -1.009   0.638  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.370   0.240   1.395  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.772   1.333   0.610  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.474   1.116  -0.068  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.369   0.055  -1.082  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.001   0.026  -1.693  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.129  -0.245  -0.738  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.426  -0.260  -1.510  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.626  -0.521  -0.662  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.837   0.498   0.425  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.102   0.066   1.180  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.927  -1.199   1.721  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.278   0.072   0.294  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.585   1.141  -0.283  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.004  -1.088   0.124  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.912  -0.843  -0.441  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.745  -1.398   0.999  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.062  -1.876   0.860  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.345   0.630   1.826  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.767  -0.019   2.306  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.516   1.718  -0.134  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.617   2.237   1.284  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.634   1.066   0.693  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.237   2.092  -0.602  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.081   0.273  -1.912  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.600  -0.970  -0.709  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.810   0.934  -2.308  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.034  -0.808  -2.459  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.113   0.487   0.062  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.069  -1.241  -0.280  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.546   0.694  -2.051  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.356  -1.075  -2.259  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.517  -0.465  -1.330  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.641  -1.534  -0.222  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.034   0.516   1.170  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.986   1.487  -0.042  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.274   0.756   2.055  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.742  -1.761   1.546  1.00  0.00           H  
HETATM   39  H24 UNL     1       7.021  -1.127   0.143  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   14   15
CONECT   15   39
END

HMDB0245154
     RDKit          3D
2-Hydroxydodecanoic acid
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7305   -1.0086    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    0.2399    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    1.3332    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    1.1165   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    0.0547   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.0256   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.2446   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.2603   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.5211   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    0.4978    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.0658    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.1985    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.0724    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    1.1415   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.0878    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -0.8427   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -1.3984    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -1.8764    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    0.6302    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.0186    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    1.7183   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    2.2368    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336    1.0661    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    2.0918   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.2728   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -0.9697   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    0.9342   -2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.8081   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.4871    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -1.2413   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.6937   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -1.0749   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4654   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.5335   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    0.5160    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.4870   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    0.7560    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -1.7610    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -1.1267    0.1429 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
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-dodecanoic acid	ChEBI
2-Hydroxylauric acid	ChEBI
alpha-Hydroxy lauric acid	ChEBI
alpha-Hydroxydodecanoic acid	ChEBI
2-Hydroxy-dodecanoate	Generator
2-Hydroxylaate	Generator
2-Hydroxylaic acid	Generator
a-Hydroxy laate	Generator
a-Hydroxy laic acid	Generator
alpha-Hydroxy laate	Generator
alpha-Hydroxy laic acid	Generator
Α-hydroxy laate	Generator
Α-hydroxy laic acid	Generator
a-Hydroxydodecanoate	Generator
a-Hydroxydodecanoic acid	Generator
alpha-Hydroxydodecanoate	Generator
Α-hydroxydodecanoate	Generator
Α-hydroxydodecanoic acid	Generator
2-Hydroxydodecanoate	Generator

Chemical Formula

C₁₂H₂₄O₃

Average Molecular Weight

216.321

Monoisotopic Molecular Weight

216.172544633

IUPAC Name

2-hydroxydodecanoic acid

Traditional Name

2-hydroxydodecanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)

InChI Key

YDZIJQXINJLRLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:36211 )
2-hydroxy monocarboxylic acid (CHEBI:36211 )
Hydroxy fatty acids (LMFA01050036 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	4.13	ALOGPS
logP	3.61	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	60.17 m³·mol⁻¹	ChemAxon
Polarizability	26.61 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
DeepCCS	[M+H]+	154.387	30932474
DeepCCS	[M-H]-	150.363	30932474
DeepCCS	[M-2H]-	187.824	30932474
DeepCCS	[M+Na]+	163.461	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	156.3	32859911
AllCCS	[M+HCOO]-	157.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxydodecanoic acid	CCCCCCCCCCC(O)C(O)=O	2673.2	Standard polar	33892256
2-Hydroxydodecanoic acid	CCCCCCCCCCC(O)C(O)=O	1662.3	Standard non polar	33892256
2-Hydroxydodecanoic acid	CCCCCCCCCCC(O)C(O)=O	1732.8	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 - 2-Hydroxydodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bc-9600000000-40a6475e50f41334dc5c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxydodecanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Hydroxydodecanoic acid 10V, Negative-QTOF	splash10-014i-0390000000-29291aad243dc2fbfc28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecanoic acid 20V, Negative-QTOF	splash10-014i-2590000000-e0fa778280ee1887f0e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-884ffa3c5d41b592a456	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecanoic acid 10V, Positive-QTOF	splash10-014i-9430000000-09b03581f0c990c734b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecanoic acid 20V, Positive-QTOF	splash10-0avi-9000000000-5199aedfcf5939a40217	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxydodecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-00862bf4b786b6019af3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

88259

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97783

PDB ID

Not Available

ChEBI ID

36211

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1431221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Hydroxydodecanoic acid (HMDB0245154)

MOL for HMDB0245154 (2-Hydroxydodecanoic acid)

3D MOL for HMDB0245154 (2-Hydroxydodecanoic acid)

3D SDF for HMDB0245154 (2-Hydroxydodecanoic acid)

3D-SDF for HMDB0245154 (2-Hydroxydodecanoic acid)

PDB for HMDB0245154 (2-Hydroxydodecanoic acid)

3D PDB for HMDB0245154 (2-Hydroxydodecanoic acid)

SMILES for HMDB0245154 (2-Hydroxydodecanoic acid)

INCHI for HMDB0245154 (2-Hydroxydodecanoic acid)

Structure for HMDB0245154 (2-Hydroxydodecanoic acid)

3D Structure for HMDB0245154 (2-Hydroxydodecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra