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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:26:30 UTC

Update Date

2021-09-26 22:51:55 UTC

HMDB ID

HMDB0244272

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-Hydroxydecanoic acid

Description

10-Hydroxydecanoic acid, also known as 10-OH-capric acid or 10-OH-caprate, 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. Based on a literature review a significant number of articles have been published on 10-Hydroxydecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10-hydroxydecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10-Hydroxydecanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244272
     RDKit          3D
10-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8248   -0.7313    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.3754    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -0.1064    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.2394   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.1253   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.3498    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.3800    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.5165    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.4623    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3031   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.2467   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.0234    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2542    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8587    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3040   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.0442   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8632   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.3335   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    2.3834    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.2954    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.6233    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.6615    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2171   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.5605    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4632    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3016    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    0.7341   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.4893   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.2230   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.3167   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -1.7843    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.2069    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.7878   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

HMDB0244272
     RDKit          3D
10-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8248   -0.7313    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.3754    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -0.1064    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.2394   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.1253   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.3498    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.3800    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.5165    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.4623    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3031   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.2467   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.0234    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2542    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8587    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3040   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.0442   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8632   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.3335   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    2.3834    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.2954    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.6233    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.6615    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2171   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.5605    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4632    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3016    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    0.7341   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.4893   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.2230   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.3167   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -1.7843    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.2069    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.7878   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0       6.573   5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   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      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0244272
HETATM    1  O1  UNL     1      -3.825  -0.731   1.756  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.226  -0.375   0.626  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.559  -0.106   0.374  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.242  -0.239  -0.470  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.612   1.125  -0.356  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.907   1.350   0.942  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.791   0.380   1.191  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.231   0.517   0.072  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.389  -0.462   0.303  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.371  -0.303  -0.810  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.534  -1.247  -0.644  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.288  -1.023   0.631  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.815   0.254   0.744  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.878   0.859   0.336  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.779  -0.304  -1.424  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.474  -1.044  -0.429  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.454   1.863  -0.409  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.976   1.334  -1.238  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.506   2.383   0.928  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.676   1.295   1.758  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.281   0.623   2.142  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.126  -0.662   1.248  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.235   0.217  -0.879  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.583   1.560   0.018  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.958  -1.463   0.292  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.833  -0.302   1.295  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.782   0.734  -0.871  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.902  -0.489  -1.803  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.190  -1.223  -1.541  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.172  -2.317  -0.599  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.128  -1.784   0.627  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.603  -1.207   1.479  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.768   0.788  -0.083  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33
END

HMDB0244272
     RDKit          3D
10-Hydroxydecanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.8248   -0.7313    1.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.3754    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590   -0.1064    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.2394   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    1.1253   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.3498    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    0.3800    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.5165    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.4623    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3031   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.2467   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.0234    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2542    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8587    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.3040   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -1.0442   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    1.8632   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    1.3335   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    2.3834    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    1.2954    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    0.6233    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.6615    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2171   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.5605    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4632    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3016    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    0.7341   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.4893   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -1.2230   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.3167   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -1.7843    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.2069    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.7878   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Hydroxydecanoate	ChEBI
10-OH-Capric acid	ChEBI
10-OH-Decanoic acid	ChEBI
10-OH-Caprate	Generator
10-OH-Decanoate	Generator
10-Hydroxycaprate	HMDB
10-HDAA CPD	HMDB
10HDA CPD	HMDB
10-Hydroxy caprate	HMDB
10-Hydroxydecanoic acid	ChEBI

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.267

Monoisotopic Molecular Weight

188.141244504

IUPAC Name

10-hydroxydecanoic acid

Traditional Name

10-hydroxydecanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)

InChI Key

YJCJVMMDTBEITC-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
Straight chain fatty acid
Fatty acyl
Fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

medium-chain fatty acid (CHEBI:17409 )
omega-hydroxy fatty acid (CHEBI:17409 )
Hydroxy fatty acids (C02774 )
Hydroxy fatty acids (LMFA01050033 )

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.38	ALOGPS
logP	2.15	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	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	9	ChemAxon
Refractivity	51.41 m³·mol⁻¹	ChemAxon
Polarizability	22.64 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
DeepCCS	[M+H]+	145.401	30932474
DeepCCS	[M-H]-	141.892	30932474
DeepCCS	[M-2H]-	178.845	30932474
DeepCCS	[M+Na]+	154.212	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxydecanoic acid	OCCCCCCCCCC(O)=O	2743.6	Standard polar	33892256
10-Hydroxydecanoic acid	OCCCCCCCCCC(O)=O	1601.2	Standard non polar	33892256
10-Hydroxydecanoic acid	OCCCCCCCCCC(O)=O	1674.8	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 - 10-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-be36e31f6203e58afea8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxydecanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 20V, Negative-QTOF	splash10-000i-0900000000-2c030d13d54d3d34d274	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 35V, Negative-QTOF	splash10-000i-0900000000-7bbc62cf244835eb4246	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-59fadb0af29e9adc9d88	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 35V, Negative-QTOF	splash10-000i-0900000000-a1a7794d653cf4da3ca0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 20V, Positive-QTOF	splash10-066u-9100000000-bef1e804288d3f87164d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 10V, Positive-QTOF	splash10-0gbi-9500000000-81f3d04f1d8872a8aad5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-e743628c5001cd45ab48	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 10V, Positive-QTOF	splash10-00dr-0900000000-c2cacc3402770d971ebf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 20V, Positive-QTOF	splash10-0fml-2900000000-c527670433679c9daf49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 40V, Positive-QTOF	splash10-07eg-9200000000-359834ecb03901328f7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-68b3429139b256861318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 20V, Negative-QTOF	splash10-05n0-1900000000-00cefb9c0233d0e4c17e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 40V, Negative-QTOF	splash10-0a4l-9400000000-cfc36edb15fc8c87f077	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 10V, Positive-QTOF	splash10-059i-9500000000-ceaafc731ff9cad388e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 20V, Positive-QTOF	splash10-0aou-9000000000-9eb6f01fe8572fb14c8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-37cb741ff51b1cda13d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 10V, Negative-QTOF	splash10-000i-0900000000-e2d3b6bfc8f9d2169618	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 20V, Negative-QTOF	splash10-00kr-0900000000-6a7a009125fffcde6be7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxydecanoic acid 40V, Negative-QTOF	splash10-0a4l-9200000000-98037a16fc3de382e192	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

66903

KEGG Compound ID

C02774

BioCyc ID

10-HYDROXYDECANOATE

BiGG ID

Not Available

Wikipedia Link

10-Hydroxydecanoic acid

METLIN ID

Not Available

PubChem Compound

74300

PDB ID

Not Available

ChEBI ID

17409

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1157061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 10-Hydroxydecanoic acid (HMDB0244272)

MOL for HMDB0244272 (10-Hydroxydecanoic acid)

3D MOL for HMDB0244272 (10-Hydroxydecanoic acid)

3D SDF for HMDB0244272 (10-Hydroxydecanoic acid)

3D-SDF for HMDB0244272 (10-Hydroxydecanoic acid)

PDB for HMDB0244272 (10-Hydroxydecanoic acid)

3D PDB for HMDB0244272 (10-Hydroxydecanoic acid)

SMILES for HMDB0244272 (10-Hydroxydecanoic acid)

INCHI for HMDB0244272 (10-Hydroxydecanoic acid)

Structure for HMDB0244272 (10-Hydroxydecanoic acid)

3D Structure for HMDB0244272 (10-Hydroxydecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra