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Showing metabocard for 2-Hydroxydecanoate (HMDB0094656)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:13:26 UTC
Update Date2023-02-21 17:31:12 UTC
HMDB IDHMDB0094656
Secondary Accession Numbers
  • HMDB94656
Metabolite Identification
Common Name2-Hydroxydecanoate
Description2-Hydroxydecanoate (CAS: 5393-81-7), also known as alpha-hydroxycapric acid, is classified as a member of the medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2-Hydroxydecanoate is considered to be a practically insoluble (in water) and a weakly acidic compound. 2-Hydroxydecanoate can be found in feces.
Structure
Data?1677000672
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094656 (2-Hydroxydecanoate)


  Mrv1652310221919332D          

 13 12  0  0  0  0            999 V2000
10000.845410002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.130410002.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.415610002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.700910002.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.415610003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.130410001.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.560110002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.274910002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.990410002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.703910002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.419510002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.133010002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.848610002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
M  END
Download

3D MOL for HMDB0094656 (2-Hydroxydecanoate)

HMDB0094656
     RDKit          3D
2-Hydroxydecanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1448    0.7836    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -0.6419    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.8583    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -0.0042   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.0127   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.3550   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.5712    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.2622    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -0.2499    0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8761   -1.4291   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9643   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    2.0507    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    0.9879   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.2797   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    0.9139    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    1.3488    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.0580   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -1.2609    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.9454    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.4872    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.2025   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    1.0650   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.0157   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.6610   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.3958   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.4434   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.6264    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.6185    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.0655    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.6642    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.1231    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -1.2914   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    1.7851   -1.8375 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  1
 10 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0094656 (2-Hydroxydecanoate)


  Mrv1652310221919332D          

 13 12  0  0  0  0            999 V2000
10000.845410002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.130410002.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.415610002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.700910002.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.415610003.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.130410001.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.560110002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.274910002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.990410002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.703910002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.419510002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.133010002.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.848610002.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
M  END
> <DATABASE_ID>
HMDB0094656

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
GHPVDCPCKSNJDR-VIFPVBQESA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.387594132317748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxydecanoic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.718104866999999

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.28414889003442

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7975287125144392

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
50.96979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
l-2-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094656 (2-Hydroxydecanoate)

HMDB0094656
     RDKit          3D
2-Hydroxydecanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1448    0.7836    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -0.6419    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.8583    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -0.0042   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.0127   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.3550   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196   -0.5712    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -0.2622    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -0.2499    0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8761   -1.4291   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9643   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    2.0507    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    0.9879   -1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.2797   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    0.9139    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    1.3488    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.0580   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -1.2609    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.9454    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018   -0.4872    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.2025   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    1.0650   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.0157   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.6610   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.3958   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.4434   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.6264    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.6185    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.0655    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.6642    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.1231    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -1.2914   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    1.7851   -1.8375 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  1
 10 32  1  0
 13 33  1  0
M  END
Download

PDB for HMDB0094656 (2-Hydroxydecanoate)

HEADER    PROTEIN                                 22-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-19         0                                  
HETATM    1  C   UNK     0    8668.2458671.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.9108670.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.5768671.298   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8664.2428670.529   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8665.5768672.838   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8666.9108668.988   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8669.5798670.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.9138671.298   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8672.2498670.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8673.5818671.298   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8674.9168670.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8676.2488671.298   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8677.5848670.529   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0094656 (2-Hydroxydecanoate)

COMPND    HMDB0094656
HETATM    1  C1  UNL     1       4.145   0.784   0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.850  -0.642   0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.307  -0.858   0.282  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.864  -0.004  -0.828  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.515   0.013  -1.352  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.690   0.355  -0.596  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.020  -0.571   0.504  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.265  -0.262   1.285  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.545  -0.250   0.549  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.876  -1.429  -0.082  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.668   0.964  -0.279  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.306   2.051   0.242  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.153   0.988  -1.583  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.539   1.280  -0.155  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.968   0.914   1.528  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.284   1.349   1.176  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.365  -1.058  -0.403  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.100  -1.261   1.348  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.212  -1.945   0.140  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.902  -0.487   1.254  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.622  -0.202  -1.678  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.197   1.065  -0.534  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.355  -1.016  -1.870  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.559   0.661  -2.316  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.548   0.396  -1.351  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.688   1.443  -0.245  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.070  -1.626   0.085  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.217  -0.618   1.255  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.338  -1.065   2.069  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.059   0.664   1.859  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.415  -0.123   1.308  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.198  -1.291  -1.010  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.727   1.785  -1.837  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   11   31
CONECT   10   32
CONECT   11   12   12   13
CONECT   13   33
END
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SMILES for HMDB0094656 (2-Hydroxydecanoate)

CCCCCCCC[C@H](O)C(O)=O
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INCHI for HMDB0094656 (2-Hydroxydecanoate)

InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxydecanoic acidGenerator
2S-Hydroxy-decanoateHMDB
(2S)-2-HydroxydecanoateHMDB
(2S)-2-Hydroxydecanoic acidHMDB
(S)-2-HydroxydecanoateHMDB
(S)-2-Hydroxydecanoic acidHMDB
(S)-alpha-HydroxycaprateHMDB
(S)-alpha-Hydroxycapric acidHMDB
(S)-alpha-HydroxydecanoateHMDB
(S)-alpha-Hydroxydecanoic acidHMDB
(S)-Α-hydroxycaprateHMDB
(S)-Α-hydroxycapric acidHMDB
(S)-Α-hydroxydecanoateHMDB
(S)-Α-hydroxydecanoic acidHMDB
(±)-2-hydroxydecanoateHMDB
(±)-2-hydroxydecanoic acidHMDB
(±)-alpha-hydroxycaprateHMDB
(±)-alpha-hydroxycapric acidHMDB
(±)-alpha-hydroxydecanoateHMDB
(±)-alpha-hydroxydecanoic acidHMDB
(±)-α-hydroxycaprateHMDB
(±)-α-hydroxycapric acidHMDB
(±)-α-hydroxydecanoateHMDB
(±)-α-hydroxydecanoic acidHMDB
2-HydroxycaprateHMDB
2-Hydroxycapric acidHMDB
DL-2-HydroxycaprateHMDB
DL-2-Hydroxycapric acidHMDB
FA(10:0(2-OH))HMDB
FA(10:0(2S-OH))HMDB
alpha-HydroxycaprateHMDB
alpha-Hydroxycapric acidHMDB
alpha-HydroxydecanoateHMDB
alpha-Hydroxydecanoic acidHMDB
Α-hydroxycaprateHMDB
Α-hydroxycapric acidHMDB
Α-hydroxydecanoateHMDB
Α-hydroxydecanoic acidHMDB
2-HydroxydecanoateHMDB
Chemical FormulaC10H20O3
Average Molecular Weight188.267
Monoisotopic Molecular Weight188.141244504
IUPAC Name(2S)-2-hydroxydecanoic acid
Traditional Namel-2-hydroxydecanoic acid
CAS Registry Number70267-29-7
SMILES
CCCCCCCC[C@H](O)C(O)=O
InChI Identifier
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
InChI KeyGHPVDCPCKSNJDR-VIFPVBQESA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.93ALOGPS
logP2.72ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity50.97 m³·mol⁻¹ChemAxon
Polarizability22.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.68730932474
DeepCCS[M-H]-143.66330932474
DeepCCS[M-2H]-181.2330932474
DeepCCS[M+Na]+156.89530932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+151.032859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-147.232859911
AllCCS[M+HCOO]-148.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.5.96 minutes32390414
Predicted by Siyang on May 30, 202213.724 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.88 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2102.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid377.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid151.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid576.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid575.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1200.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid428.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1370.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid373.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate442.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA338.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water69.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxydecanoateCCCCCCCC[C@H](O)C(O)=O2374.1Standard polar33892256
2-HydroxydecanoateCCCCCCCC[C@H](O)C(O)=O1478.2Standard non polar33892256
2-HydroxydecanoateCCCCCCCC[C@H](O)C(O)=O1543.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxydecanoate,1TMS,isomer #1CCCCCCCC[C@H](O[Si](C)(C)C)C(=O)O1594.4Semi standard non polar33892256
2-Hydroxydecanoate,1TMS,isomer #2CCCCCCCC[C@H](O)C(=O)O[Si](C)(C)C1530.3Semi standard non polar33892256
2-Hydroxydecanoate,2TMS,isomer #1CCCCCCCC[C@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1647.1Semi standard non polar33892256
2-Hydroxydecanoate,1TBDMS,isomer #1CCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O1813.7Semi standard non polar33892256
2-Hydroxydecanoate,1TBDMS,isomer #2CCCCCCCC[C@H](O)C(=O)O[Si](C)(C)C(C)(C)C1760.8Semi standard non polar33892256
2-Hydroxydecanoate,2TBDMS,isomer #1CCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2104.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxydecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxydecanoate 10V, Negative-QTOFsplash10-000i-0900000000-287e07f0b2749cf18fb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxydecanoate 20V, Negative-QTOFsplash10-000i-0900000000-16e82cad5298c50cc4162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxydecanoate 40V, Negative-QTOFsplash10-0006-9000000000-13c4f129d8feae55b6202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxydecanoate 10V, Positive-QTOFsplash10-0a4r-9600000000-b9c3770ef0f4bd3e29a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxydecanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-e9178787d4e57d02b2c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxydecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-f01dd18f778b82153f532021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4472222
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxydecanoic acid
METLIN IDNot Available
PubChem Compound5312797
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.