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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:48 UTC

Update Date

2023-02-21 17:23:14 UTC

HMDB ID

HMDB0033201

Secondary Accession Numbers

HMDB33201

Metabolite Identification

Common Name

9-Hydroxydecanoic acid

Description

9-Hydroxydecanoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 9-Hydroxydecanoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 9-hydroxydecanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 9-Hydroxydecanoic acid.

Structure

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

HMDB0033201
     RDKit          3D
9-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.7392    0.1864   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.2637   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.5817   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.5713    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.4785    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9879   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.9171   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.5049    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6336    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1522   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.3456   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.8337    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.0065   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.6422   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -0.0480   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.1690   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.0450   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.2096   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.6198    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.0950    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.0466    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.6207    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.0796   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.5389   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2500   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.6059    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.1619   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.8594    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1479    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7243    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.6682   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -0.9550   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.1757   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

HMDB0033201
     RDKit          3D
9-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.7392    0.1864   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.2637   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.5817   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.5713    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.4785    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9879   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.9171   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.5049    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6336    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1522   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.3456   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.8337    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.0065   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.6422   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -0.0480   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.1690   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.0450   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.2096   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.6198    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.0950    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.0466    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.6207    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.0796   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.5389   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2500   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.6059    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.1619   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.8594    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1479    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7243    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.6682   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -0.9550   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.1757   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+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    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    1    7   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0033201
HETATM    1  C1  UNL     1      -4.739   0.186  -1.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.244   0.264  -0.700  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.861   1.582  -0.450  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.915  -0.571   0.509  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.451  -0.478   0.807  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.635  -0.988  -0.326  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.865  -0.917  -0.027  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.296   0.505   0.237  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.751   0.634   0.532  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.639   0.152  -0.585  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.051   0.346  -0.140  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.345   0.834   0.989  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.117  -0.006  -0.958  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.887  -0.642  -1.722  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.231  -0.048  -0.024  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.032   1.169  -1.392  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.715  -0.045  -1.622  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.636   2.210  -0.515  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.262  -1.620   0.377  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.442  -0.095   1.387  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.170  -1.047   1.722  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.260   0.621   1.006  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.852  -2.080  -0.436  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.851  -0.539  -1.307  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.378  -1.250  -0.953  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.122  -1.606   0.774  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.962   1.162  -0.590  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.752   0.859   1.150  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.026   0.148   1.463  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.967   1.724   0.658  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.450   0.668  -1.532  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.478  -0.955  -0.688  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.983  -0.176  -1.934  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   13
CONECT   13   33
END

HMDB0033201
     RDKit          3D
9-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.7392    0.1864   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.2637   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.5817   -0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.5713    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508   -0.4785    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -0.9879   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.9171   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    0.5049    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6336    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1522   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    0.3456   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.8337    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.0065   -0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.6422   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -0.0480   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.1690   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -0.0450   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    2.2096   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -1.6198    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.0950    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.0466    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    0.6207    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -2.0796   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.5389   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2500   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.6059    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    1.1619   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    0.8594    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.1479    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7243    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.6682   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -0.9550   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -0.1757   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Hydroxydecanoate	Generator
2-amino-4-Phenyl-4H-pyrano[3,2-H]quinoline-3-carbonitrile	HMDB
3-amino-1-Phenyl-1H-4-oxa-5-aza-phenanthrene-2-carbonitrile	HMDB
9-Hydroxy-decanoate	Generator
9-Hydroxydecanoic acid	MeSH

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.264

Monoisotopic Molecular Weight

188.141244506

IUPAC Name

9-hydroxydecanoic acid

Traditional Name

9-hydroxydecanoic acid

CAS Registry Number

1422-27-1

SMILES

CC(O)CCCCCCCC(O)=O

InChI Identifier

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

InChI Key

UOQXHXSPGSKEGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050156 )

Ontology

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	3087 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.12	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-1.6	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	51.22 m³·mol⁻¹	ChemAxon
Polarizability	22.44 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
DarkChem	[M+H]+	143.868	31661259
DarkChem	[M-H]-	143.097	31661259
DeepCCS	[M+H]+	143.653	30932474
DeepCCS	[M-H]-	139.751	30932474
DeepCCS	[M-2H]-	176.805	30932474
DeepCCS	[M+Na]+	152.509	30932474
AllCCS	[M+H]+	146.6	32859911
AllCCS	[M+H-H2O]+	142.9	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	147.9	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxydecanoic acid	CC(O)CCCCCCCC(O)=O	2816.4	Standard polar	33892256
9-Hydroxydecanoic acid	CC(O)CCCCCCCC(O)=O	1495.6	Standard non polar	33892256
9-Hydroxydecanoic acid	CC(O)CCCCCCCC(O)=O	1601.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxydecanoic acid,1TMS,isomer #1	CC(CCCCCCCC(=O)O)O[Si](C)(C)C	1670.3	Semi standard non polar	33892256
9-Hydroxydecanoic acid,1TMS,isomer #2	CC(O)CCCCCCCC(=O)O[Si](C)(C)C	1673.2	Semi standard non polar	33892256
9-Hydroxydecanoic acid,2TMS,isomer #1	CC(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1741.2	Semi standard non polar	33892256
9-Hydroxydecanoic acid,1TBDMS,isomer #1	CC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	1898.7	Semi standard non polar	33892256
9-Hydroxydecanoic acid,1TBDMS,isomer #2	CC(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	1898.3	Semi standard non polar	33892256
9-Hydroxydecanoic acid,2TBDMS,isomer #1	CC(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2189.4	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 - 9-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9300000000-18b163edbfa338d3f9a1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxydecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01bi-9732000000-56243581d6d62efbe1d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 9-Hydroxydecanoic acid 10V, Positive-QTOF	splash10-0fk9-0900000000-335659df759748a87cbf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Positive-QTOF	splash10-0fmi-1900000000-6b826e89653f57197265	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Positive-QTOF	splash10-05rr-9500000000-eaccf5e1e86e106cf141	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-fe5693058899348b2090	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Negative-QTOF	splash10-014r-1900000000-fd219307abd879a9c223	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Negative-QTOF	splash10-0a4l-9500000000-9672829bea02e9de29e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-ffab34726f462d716387	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Negative-QTOF	splash10-00ku-1900000000-5713a18dc3cd3af975a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Negative-QTOF	splash10-052f-9100000000-fd1b21cbed6dc7e975b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 10V, Positive-QTOF	splash10-00dr-3900000000-49d4db63cd84f1c696c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 20V, Positive-QTOF	splash10-067u-9100000000-323ee8f6984f828a2e04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxydecanoic acid 40V, Positive-QTOF	splash10-0a5c-9000000000-fce7d4ba599c40ae997b	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011213

KNApSAcK ID

Not Available

Chemspider ID

3768033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxydecanoic acid

METLIN ID

Not Available

PubChem Compound

4575239

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833771

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 9-Hydroxydecanoic acid (HMDB0033201)

MOL for HMDB0033201 (9-Hydroxydecanoic acid)

3D MOL for HMDB0033201 (9-Hydroxydecanoic acid)

3D SDF for HMDB0033201 (9-Hydroxydecanoic acid)

3D-SDF for HMDB0033201 (9-Hydroxydecanoic acid)

PDB for HMDB0033201 (9-Hydroxydecanoic acid)

3D PDB for HMDB0033201 (9-Hydroxydecanoic acid)

SMILES for HMDB0033201 (9-Hydroxydecanoic acid)

INCHI for HMDB0033201 (9-Hydroxydecanoic acid)

Structure for HMDB0033201 (9-Hydroxydecanoic acid)

3D Structure for HMDB0033201 (9-Hydroxydecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra