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Showing metabocard for Hydroxyoctanoic acid (HMDB0000711)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:05 UTC
HMDB IDHMDB0000711
Secondary Accession Numbers
  • HMDB00711
Metabolite Identification
Common NameHydroxyoctanoic acid
DescriptionHydroxyoctanoic acid, also known as a-hydroxyoctanoate or 2-hydroxycaprylate, 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 a small amount of articles have been published on Hydroxyoctanoic acid.
Structure
Data?1676999705
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000711 (Hydroxyoctanoic acid)


  Mrv1652305271900162D          

 11 10  0  0  0  0            999 V2000
   26.3604  -12.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7893  -11.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0749  -10.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9314  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2169  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5025  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6458  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7879  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3604  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0749  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000711 (Hydroxyoctanoic acid)

HMDB0000711
     RDKit          3D
Hydroxyoctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.5402   -0.1620   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.5225   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.2793   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    0.4066   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.3243   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.4212   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.2810   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.5644    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.5047    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    1.7115   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.0827    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -1.1658   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.2523   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.4695   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    1.5594   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.5622    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.3080   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3397   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.4620    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.4553   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.3022    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.5827   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.4802    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    1.4388   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -0.2853   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -2.2702   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    0.2059    1.0834 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 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
  8 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0000711 (Hydroxyoctanoic acid)


  Mrv1652305271900162D          

 11 10  0  0  0  0            999 V2000
   26.3604  -12.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7893  -11.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0749  -10.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9314  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2169  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5025  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6458  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7879  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3604  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0749  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000711

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
JKRDADVRIYVCCY-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.007170726296977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.828967537

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148892109581

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422499319236623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528711914386

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.767799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyoctanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000711 (Hydroxyoctanoic acid)

HMDB0000711
     RDKit          3D
Hydroxyoctanoic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.5402   -0.1620   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    0.5225   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.2793   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    0.4066   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -0.3243   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.4212   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.2810   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.5644    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.5047    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    1.7115   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.0827    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -1.1658   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -0.2523   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974    0.4695   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    1.5594   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.5622    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.3080   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.3397   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.4620    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.4553   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.3022    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.5827   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.4802    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    1.4388   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -0.2853   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -2.2702   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047    0.2059    1.0834 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 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
  8 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0000711 (Hydroxyoctanoic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      49.206 -23.694   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      51.873 -22.154   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      50.540 -19.844   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      46.539 -22.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.205 -21.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.871 -22.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.872 -21.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.537 -21.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.206 -22.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.204 -22.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.540 -21.384   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    5    7                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   10                                                       
CONECT    9    1    7   11                                                  
CONECT   10    8                                                            
CONECT   11    2    3    9                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000711 (Hydroxyoctanoic acid)

COMPND    HMDB0000711
HETATM    1  C1  UNL     1      -4.540  -0.162  -0.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.263   0.523  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.065  -0.279  -0.578  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.800   0.407  -0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.436  -0.324  -0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.660   0.421  -0.054  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.938  -0.281  -0.456  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.992  -1.564   0.072  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.062   0.505   0.104  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.266   1.711  -0.198  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.937  -0.083   0.993  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.564  -1.166  -0.143  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.500  -0.252  -1.663  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.397   0.469  -0.288  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.199   1.559  -0.504  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.290   0.562   0.987  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.143  -1.308  -0.173  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.137  -0.340  -1.682  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.806   0.462   0.976  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.830   1.455  -0.490  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.436  -1.302   0.020  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.492  -0.583  -1.600  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.670   0.480   1.053  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.657   1.439  -0.463  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.077  -0.285  -1.561  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.009  -2.270  -0.608  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.905   0.206   1.083  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26
CONECT    9   10   10   11
CONECT   11   27
END
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SMILES for HMDB0000711 (Hydroxyoctanoic acid)

CCCCCCC(O)C(O)=O
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INCHI for HMDB0000711 (Hydroxyoctanoic acid)

InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxycaprylic acidChEBI
alpha-Hydroxyoctanoic acidChEBI
2-HydroxycaprylateGenerator
a-HydroxyoctanoateGenerator
a-Hydroxyoctanoic acidGenerator
alpha-HydroxyoctanoateGenerator
Α-hydroxyoctanoateGenerator
Α-hydroxyoctanoic acidGenerator
HydroxyoctanoateGenerator
2-HydroxyoctanoateHMDB
2-Hydroxyoctanoic acidHMDB
a-Hydroxy-N-caprylateHMDB
a-Hydroxy-N-caprylic acidHMDB
a-HydroxycaprylateHMDB
a-Hydroxycaprylic acidHMDB
alpha-Hydroxy-N-caprylateHMDB
alpha-Hydroxy-N-caprylic acidHMDB
alpha-HydroxycaprylateHMDB
alpha-Hydroxycaprylic acidHMDB
DL-2-HydroxycaprylateHMDB
DL-2-Hydroxycaprylic acidHMDB
DL-2-HydroxyoctanoateHMDB
DL-2-Hydroxyoctanoic acidHMDB
alpha-HCA acidHMDB
2-Hydroxy caprylateHMDB
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Name2-hydroxyoctanoic acid
Traditional Namehydroxyoctanoate
CAS Registry Number617-73-2
SMILES
CCCCCCC(O)C(O)=O
InChI Identifier
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChI KeyJKRDADVRIYVCCY-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
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point70 °CNot Available
Boiling Point289.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility927 mg/mLNot Available
LogP1.960 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.2 g/LALOGPS
logP1.8ALOGPS
logP1.83ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.42ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.77 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.83131661259
DarkChem[M-H]-134.131661259
AllCCS[M+H]+139.49332859911
AllCCS[M-H]-136.6632859911
DeepCCS[M+H]+140.02430932474
DeepCCS[M-H]-137.030932474
DeepCCS[M-2H]-173.94230932474
DeepCCS[M+Na]+148.83430932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-138.532859911
AllCCS[M+HCOO]-140.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydroxyoctanoic acidCCCCCCC(O)C(O)=O2246.6Standard polar33892256
Hydroxyoctanoic acidCCCCCCC(O)C(O)=O1267.2Standard non polar33892256
Hydroxyoctanoic acidCCCCCCC(O)C(O)=O1346.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxyoctanoic acid,1TMS,isomer #1CCCCCCC(O[Si](C)(C)C)C(=O)O1420.2Semi standard non polar33892256
Hydroxyoctanoic acid,1TMS,isomer #2CCCCCCC(O)C(=O)O[Si](C)(C)C1351.4Semi standard non polar33892256
Hydroxyoctanoic acid,2TMS,isomer #1CCCCCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1459.5Semi standard non polar33892256
Hydroxyoctanoic acid,1TBDMS,isomer #1CCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O1626.7Semi standard non polar33892256
Hydroxyoctanoic acid,1TBDMS,isomer #2CCCCCCC(O)C(=O)O[Si](C)(C)C(C)(C)C1576.1Semi standard non polar33892256
Hydroxyoctanoic acid,2TBDMS,isomer #1CCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1878.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-890554b11e06b21369e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00kr-9140000000-3722662911cf632a3db82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyoctanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0a4i-0900000000-274854495f347923df572012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-01ot-9600000000-8356da50c42e627194d62012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-0002-9100000000-d73f7a96bae4c293dca52012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0a4i-0900000000-bcfd295851c0251e17a52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-03di-0900000000-647e329a4f1198a21c4e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-03di-0900000000-9712f63969dfeb7b2b122012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-03di-5900000000-20ecc3e0ff5e821384c22012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-14i0-9900000000-808d3e185b47d908aa402012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-0900000000-bcfd295851c0251e17a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ , negative-QTOFsplash10-03di-0900000000-647e329a4f1198a21c4e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ , negative-QTOFsplash10-03di-0900000000-8460ae7eec787bc657b12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ , negative-QTOFsplash10-03di-5900000000-20ecc3e0ff5e821384c22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-QQ , negative-QTOFsplash10-14i0-9900000000-808d3e185b47d908aa402017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid LC-ESI-IT , negative-QTOFsplash10-03di-0900000000-733155aa6e95d717f4b52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid 40V, Negative-QTOFsplash10-0016-9000000000-02dd45597e0b8e26ca842021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid 10V, Negative-QTOFsplash10-0bt9-0900000000-d8c425a6df077b63af122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid 20V, Negative-QTOFsplash10-03di-0900000000-31f02a63eceeb5fcf92f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-8f4b46f7ea54f38c624a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid 10V, Positive-QTOFsplash10-0a4j-9000000000-27b166dbd58d56a4f52f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydroxyoctanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-1da43393b5bc35f7f3992021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyoctanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-ea9909ca4262eb8216a02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyoctanoic acid 20V, Negative-QTOFsplash10-07bp-2900000000-c9a1667de6cb3d4c547b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyoctanoic acid 40V, Negative-QTOFsplash10-02im-9200000000-8aeb0201ddf350255af62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyoctanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-1616b530bf1107bb502f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyoctanoic acid 20V, Negative-QTOFsplash10-0900-1900000000-5a0164ea551ca57d4d2f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022197
KNApSAcK IDNot Available
Chemspider ID84994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5679
PubChem Compound94180
PDB IDNot Available
ChEBI ID86543
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1447721
References
Synthesis ReferenceSakaki, Keiji; Hara, Shigeki; Itoh, Naotsugu. Optical resolution of racemic 2-hydroxy octanoic acid using biphasic enzyme membrane reactor. Desalination (2002), 149(1-3), 247-252.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Jones JM, Morrell JC, Gould SJ: Identification and characterization of HAOX1, HAOX2, and HAOX3, three human peroxisomal 2-hydroxy acid oxidases. J Biol Chem. 2000 Apr 28;275(17):12590-7. [PubMed:10777549 ]
  2. Duran M, Wanders RJ, de Jager JP, Dorland L, Bruinvis L, Ketting D, Ijlst L, van Sprang FJ: 3-Hydroxydicarboxylic aciduria due to long-chain 3-hydroxyacyl-coenzyme A dehydrogenase deficiency associated with sudden neonatal death: protective effect of medium-chain triglyceride treatment. Eur J Pediatr. 1991 Jan;150(3):190-5. [PubMed:2044590 ]