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Showing metabocard for 2-Hydroxydecanoic acid (HMDB0242148)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 04:59:32 UTC
Update Date2021-09-14 15:48:03 UTC
HMDB IDHMDB0242148
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxydecanoic acid
Description2-Hydroxydecanoic acid, also known as alpha-hydroxycapric acid or 2-hydroxy caprate, 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-Hydroxydecanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242148 (2-Hydroxydecanoic acid)

  Mrv1652305171805492D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242148 (2-Hydroxydecanoic acid)

HMDB0242148
     RDKit          3D
2-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.9765   -0.3649    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.1190    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.9488    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    1.1448    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.1094    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.2437   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -0.9705   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.7038   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.3700   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.5425   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.0621    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.0173    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.1513    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    0.5760    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -0.7028    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080   -1.1974    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    0.1582   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -1.0842    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.9092    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.7718    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.3785   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    1.9959    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.5043    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.9220   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.6228   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.0348   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.7274   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -1.4408    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -1.6533   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.5144   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.3448   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -0.0842   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -0.8366    2.4222 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  0
 10 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0242148 (2-Hydroxydecanoic acid)

  Mrv1652305171805492D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242148

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(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)

> <INCHI_KEY>
GHPVDCPCKSNJDR-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.377144646194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
50.969800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy capric acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242148 (2-Hydroxydecanoic acid)

HMDB0242148
     RDKit          3D
2-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.9765   -0.3649    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.1190    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.9488    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    1.1448    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.1094    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.2437   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -0.9705   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.7038   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.3700   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.5425   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.0621    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.0173    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.1513    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    0.5760    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -0.7028    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080   -1.1974    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    0.1582   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -1.0842    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.9092    0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    0.7718    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.3785   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    1.9959    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.5043    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.9220   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.6228   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.0348   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.7274   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -1.4408    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -1.6533   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.5144   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.3448   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -0.0842   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -0.8366    2.4222 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  0
 10 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0242148 (2-Hydroxydecanoic acid)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.909   3.795   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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0242148 (2-Hydroxydecanoic acid)

COMPND    HMDB0242148
HETATM    1  C1  UNL     1      -4.977  -0.365   0.865  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.631  -0.119   0.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.846   0.949   0.926  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.526   1.145   0.217  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.684  -0.109   0.179  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.608   0.244  -0.560  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.504  -0.971  -0.637  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.788  -0.704  -1.346  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.630   0.370  -0.708  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.804   0.542  -1.445  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.014   0.062   0.687  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.220  -0.017   1.019  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.079  -0.151   1.686  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.328   0.576   1.321  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.662  -0.703   0.061  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.908  -1.197   1.591  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.785   0.158  -0.851  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.103  -1.084   0.227  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.407   1.909   0.793  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.753   0.772   1.995  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.787   1.378  -0.855  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.966   1.996   0.602  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.464  -0.504   1.189  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.176  -0.922  -0.393  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.365   0.623  -1.559  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.169   1.035  -0.021  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.930  -1.727  -1.244  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.703  -1.441   0.326  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.396  -1.653  -1.268  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.679  -0.514  -2.423  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.077   1.345  -0.671  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.837  -0.084  -2.208  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.200  -0.837   2.422  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 HMDB0242148 (2-Hydroxydecanoic acid)

CCCCCCCCC(O)C(O)=O
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INCHI for HMDB0242148 (2-Hydroxydecanoic acid)

InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H20O3
Average Molecular Weight188.267
Monoisotopic Molecular Weight188.141244504
IUPAC Name2-hydroxydecanoic acid
Traditional Name2-hydroxy capric acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC(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)
InChI KeyGHPVDCPCKSNJDR-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.
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
DispositionNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20195
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxydecanoic acid
METLIN IDNot Available
PubChem Compound21488
PDB IDNot Available
ChEBI ID133172
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1447661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]