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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:17:39 UTC

Update Date

2023-02-21 17:28:51 UTC

HMDB ID

HMDB0041600

Secondary Accession Numbers

HMDB41600

Metabolite Identification

Common Name

Ethyl (±)-3-hydroxyoctanoate

Description

Ethyl (±)-3-hydroxyoctanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Ethyl (±)-3-hydroxyoctanoate.

Structure

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

HMDB0041600
     RDKit          3D
Ethyl (±)-3-hydroxyoctanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.2551    1.7248    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.3405    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.6776   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -0.6877    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.6406    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.4730   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.6203   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1884   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.0255   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -0.8328    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359    1.2305   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    1.4864    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    0.5433    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.7940   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.9136    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    2.4538    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    0.3489   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    0.0154    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.4679   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.6748   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3240    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -0.9937    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.6976    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.5646    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -2.2957   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.9629   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.7016   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.1584   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.5154    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    1.5692    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.4946    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701    0.5934    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    0.8502   -0.3713 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 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
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0041600
     RDKit          3D
Ethyl (±)-3-hydroxyoctanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.2551    1.7248    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.3405    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.6776   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -0.6877    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.6406    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.4730   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.6203   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1884   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.0255   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -0.8328    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359    1.2305   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    1.4864    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    0.5433    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.7940   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.9136    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    2.4538    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    0.3489   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    0.0154    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.4679   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.6748   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3240    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -0.9937    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.6976    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.5646    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -2.2957   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.9629   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.7016   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.1584   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.5154    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    1.5692    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.4946    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701    0.5934    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    0.8502   -0.3713 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 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
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.805  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   10                                                       
CONECT    9    7    8   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0041600
HETATM    1  C1  UNL     1       3.255   1.725   0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.824   0.340   0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.827  -0.678  -0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.627  -0.688   0.659  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.548  -1.641   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.083  -1.473  -1.037  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.850  -1.620  -2.069  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.816  -0.188  -1.168  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.936   0.026  -0.242  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.302  -0.833   0.567  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.636   1.231  -0.249  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.706   1.486   0.607  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.862   0.543   0.460  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.517   1.794  -0.493  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.790   1.914   1.324  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.085   2.454   0.155  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.699   0.349  -0.368  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.202   0.015   1.311  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.635  -0.468  -1.291  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.330  -1.675  -0.133  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.196   0.324   0.821  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.992  -0.994   1.685  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.934  -2.698   0.413  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.237  -1.565   1.087  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.854  -2.296  -1.144  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.628  -0.963  -2.768  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.133   0.702  -1.036  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.269  -0.158  -2.203  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.091   2.515   0.352  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.401   1.569   1.681  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.593  -0.495   0.266  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.470   0.593   1.385  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.552   0.850  -0.371  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    8   25
CONECT    7   26
CONECT    8    9   27   28
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   31   32   33
END

HMDB0041600
     RDKit          3D
Ethyl (±)-3-hydroxyoctanoate
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.2551    1.7248    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.3405    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.6776   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -0.6877    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -1.6406    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.4730   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499   -1.6203   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1884   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    0.0255   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -0.8328    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359    1.2305   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7055    1.4864    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    0.5433    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.7940   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.9136    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    2.4538    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    0.3489   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    0.0154    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -0.4679   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.6748   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3240    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -0.9937    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.6976    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.5646    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540   -2.2957   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.9629   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.7016   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.1584   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.5154    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    1.5692    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.4946    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701    0.5934    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    0.8502   -0.3713 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 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
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl (±)-3-hydroxyoctanoic acid	Generator

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.267

Monoisotopic Molecular Weight

188.141244504

IUPAC Name

ethyl 3-hydroxyoctanoate

Traditional Name

ethyl 3-hydroxyoctanoate

CAS Registry Number

7367-90-0

SMILES

CCCCCC(O)CC(=O)OCC

InChI Identifier

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

InChI Key

VGWUJHSTGYCXQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Fatty acid ester
Beta-hydroxy acid
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041600)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041600)

Source

Endogenous

Endogenous (HMDB: HMDB0041600)

Animal

Animal (HMDB: HMDB0041600)

Exogenous

Food

Food (HMDB: HMDB0041600)

Fruit

Pome

Pear (FooDB: FOOD00152)

Exogenous (HMDB: HMDB0041600)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041600)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041600)

Lipid metabolism pathway (HMDB: HMDB0041600)

Cellular process

Cell signaling (HMDB: HMDB0041600)

Biochemical process

Lipid transport (HMDB: HMDB0041600)

Role

Biological role

Energy source (HMDB: HMDB0041600)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041600)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	275.00 to 276.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1860 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.136 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.59 g/L	ALOGPS
logP	2.04	ALOGPS
logP	1.97	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.31 m³·mol⁻¹	ChemAxon
Polarizability	21.91 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]+	146.267	31661259
DarkChem	[M-H]-	145.002	31661259
DeepCCS	[M+H]+	146.469	30932474
DeepCCS	[M-H]-	143.575	30932474
DeepCCS	[M-2H]-	180.701	30932474
DeepCCS	[M+Na]+	155.982	30932474
AllCCS	[M+H]+	148.2	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.7	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.24 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2806 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2030.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	372.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	576.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	586.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	69.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1135.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1377.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	313.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	28.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (??)-3-hydroxyoctanoate	CCCCCC(O)CC(=O)OCC	2072.1	Standard polar	33892256
Ethyl (??)-3-hydroxyoctanoate	CCCCCC(O)CC(=O)OCC	1319.0	Standard non polar	33892256
Ethyl (??)-3-hydroxyoctanoate	CCCCCC(O)CC(=O)OCC	1377.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl (??)-3-hydroxyoctanoate,1TMS,isomer #1	CCCCCC(CC(=O)OCC)O[Si](C)(C)C	1417.7	Semi standard non polar	33892256
Ethyl (??)-3-hydroxyoctanoate,1TBDMS,isomer #1	CCCCCC(CC(=O)OCC)O[Si](C)(C)C(C)(C)C	1634.9	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 - Ethyl (±)-3-hydroxyoctanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9300000000-d7e7fa271119b4d4ec61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (±)-3-hydroxyoctanoate GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-9110000000-8930c2363f5cab64c50f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 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 - Ethyl (±)-3-hydroxyoctanoate 10V, Positive-QTOF	splash10-00dr-1900000000-92699f29505f35c98fbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 20V, Positive-QTOF	splash10-00fv-7900000000-fb359f56c628fb190694	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 40V, Positive-QTOF	splash10-052f-9100000000-092a0447dfe1e95de65a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 10V, Negative-QTOF	splash10-000l-2900000000-9904cd70f58eab531f93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 20V, Negative-QTOF	splash10-000g-9800000000-f092bfc6d795b7357cfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 40V, Negative-QTOF	splash10-0007-9200000000-cc948caa96fce48311dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 10V, Positive-QTOF	splash10-00y0-9300000000-e82fcebbb1065494fc20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 20V, Positive-QTOF	splash10-00dl-9000000000-8fe7b5d3cadf1e59a921	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 40V, Positive-QTOF	splash10-0006-9000000000-b96558d87a7bce61771d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 10V, Negative-QTOF	splash10-000i-7900000000-d2bb0b9ecf394c28e7d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 20V, Negative-QTOF	splash10-05mw-9200000000-d1ac62e2a32db0d347d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl (±)-3-hydroxyoctanoate 40V, Negative-QTOF	splash10-0aou-9000000000-23805497aa20445e392d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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
Membrane

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

FDB021754

KNApSAcK ID

Not Available

Chemspider ID

99620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110975

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1447761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl (±)-3-hydroxyoctanoate (HMDB0041600)

MOL for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

3D MOL for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

3D SDF for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

3D-SDF for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

PDB for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

3D PDB for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

SMILES for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

INCHI for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

Structure for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

3D Structure for HMDB0041600 (Ethyl (±)-3-hydroxyoctanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra