MiMeDB: Showing metabocard for 2-Hydroxydecanoate (MMDBc0000707)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:53:12 UTC

Update Date

2024-04-30 19:33:34 UTC

Metabolite ID

MMDBc0000707

Metabolite Identification

Common Name

2-Hydroxydecanoate

Description

2-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

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

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

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

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

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

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

Synonyms

Value	Source
2S-Hydroxy-decanoate	Generator
(2S)-2-Hydroxydecanoate	HMDB
(2S)-2-Hydroxydecanoic acid	HMDB
(S)-2-Hydroxydecanoate	HMDB
(S)-2-Hydroxydecanoic acid	HMDB
(S)-alpha-Hydroxycaprate	HMDB
(S)-alpha-Hydroxycapric acid	HMDB
(S)-alpha-Hydroxydecanoate	HMDB
(S)-alpha-Hydroxydecanoic acid	HMDB
(S)-α-Hydroxycaprate	HMDB
(S)-α-Hydroxycapric acid	HMDB
(S)-α-Hydroxydecanoate	HMDB
(S)-α-Hydroxydecanoic acid	HMDB
(±)-2-Hydroxydecanoate	HMDB
(±)-2-Hydroxydecanoic acid	HMDB
(±)-alpha-Hydroxycaprate	HMDB
(±)-alpha-Hydroxycapric acid	HMDB
(±)-alpha-Hydroxydecanoate	HMDB
(±)-alpha-Hydroxydecanoic acid	HMDB
(±)-α-Hydroxycaprate	HMDB
(±)-α-Hydroxycapric acid	HMDB
(±)-α-Hydroxydecanoate	HMDB
(±)-α-Hydroxydecanoic acid	HMDB
2-Hydroxycaprate	HMDB
2-Hydroxycapric acid	HMDB
2-Hydroxydecanoate	HMDB
2-Hydroxydecanoic acid	HMDB
DL-2-Hydroxycaprate	HMDB
DL-2-Hydroxycapric acid	HMDB
FA(10:0(2-OH))	HMDB
FA(10:0(2S-OH))	HMDB
alpha-Hydroxycaprate	HMDB
alpha-Hydroxycapric acid	HMDB
alpha-Hydroxydecanoate	HMDB
alpha-Hydroxydecanoic acid	HMDB
α-Hydroxycaprate	HMDB
α-Hydroxycapric acid	HMDB
α-Hydroxydecanoate	HMDB
α-Hydroxydecanoic acid	HMDB

Molecular Formula

C₁₀H₂₀O₃

Average Mass

188.267

Monoisotopic Mass

188.141244504

IUPAC Name

(2S)-2-hydroxydecanoic acid

Traditional Name

l-2-hydroxydecanoic acid

CAS Registry Number

Not Available

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

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

Hydroxy fatty acids (LMFA01050244 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.72	ChemAxon
logS	-2.2	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	8	ChemAxon
Refractivity	50.97 m³·mol⁻¹	ChemAxon
Polarizability	22.39 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-287e07f0b2749cf18fb0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-16e82cad5298c50cc416	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-13c4f129d8feae55b620	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9600000000-b9c3770ef0f4bd3e29a7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-e9178787d4e57d02b2c5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f01dd18f778b82153f53	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank
Acylcarnitine (2S)-2-hydroxydecanoylcarnitine

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	5	Human stool; Human ; Human feces; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

Not Available

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

5312797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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