Showing metabocard for 2-Hydroxydecanoate (MMDBc0000707)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:12 UTC
Update Date2022-08-31 06:11:25 UTC
Metabolite IDMMDBc0000707
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12410b04a0>


  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 #<Metabolite:0x00007f12410b04a0>

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 #<Metabolite:0x00007f12410b04a0>


  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>
MMDBc0000707

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f12410b04a0>

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 #<Metabolite:0x00007f12410b04a0>

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 #<Metabolite:0x00007f12410b04a0>

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 #<Metabolite:0x00007f12410b04a0>

CCCCCCCC[C@H](O)C(O)=O
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INCHI for #<Metabolite:0x00007f12410b04a0>

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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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
Molecular FormulaC10H20O3
Average Mass188.267
Monoisotopic Mass188.141244504
IUPAC Name(2S)-2-hydroxydecanoic acid
Traditional Namel-2-hydroxydecanoic acid
CAS Registry NumberNot 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 KeyGHPVDCPCKSNJDR-VIFPVBQESA-N