Hmdb loader

Showing metabocard for (R)-2-Hydroxycaprylic acid (HMDB0002264)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:45 UTC
Update Date2021-09-14 15:47:11 UTC
HMDB IDHMDB0002264
Secondary Accession Numbers
  • HMDB02264
Metabolite Identification
Common Name(R)-2-Hydroxycaprylic acid
Description(R)-2-Hydroxycaprylic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (R)-2-Hydroxycaprylic acid.
Structure
Data?1582752239
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002264 ((R)-2-Hydroxycaprylic acid)


  Mrv0541 02231219272D          

 11 10  0  0  1  0            999 V2000
   14.3224   -6.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391   -6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224   -5.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5913   -6.9796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8817   -6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7385   -6.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0218   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951   -7.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
Download

3D MOL for HMDB0002264 ((R)-2-Hydroxycaprylic acid)

HMDB0002264
     RDKit          3D
(R)-2-Hydroxycaprylic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.8316    0.2954    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.2092    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.7905   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.3977   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.3401   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.0513   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.1358   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9275   -0.5102   -0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.0409    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.9013    1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -2.0950    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.6920    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.5345    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.0785    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.2464    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.1909   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    0.8710   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    1.8088   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.5694   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    1.1298   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.2881    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.4596    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.0396   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.6568   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.8750    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -0.9537   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.2523    2.1272 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  1
  8 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0002264 ((R)-2-Hydroxycaprylic acid)


  Mrv0541 02231219272D          

 11 10  0  0  1  0            999 V2000
   14.3224   -6.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391   -6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224   -5.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5913   -6.9796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8817   -6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7385   -6.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0218   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951   -7.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002264

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC[C@@H](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)/t7-/m1/s1

> <INCHI_KEY>
JKRDADVRIYVCCY-SSDOTTSWSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.190397637118792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-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>
D-2-hydroxyoctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002264 ((R)-2-Hydroxycaprylic acid)

HMDB0002264
     RDKit          3D
(R)-2-Hydroxycaprylic acid
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.8316    0.2954    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.2092    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.7905   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.3977   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.3401   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.0513   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.1358   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9275   -0.5102   -0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -1.0409    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.9013    1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -2.0950    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.6920    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.5345    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.0785    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.2464    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.1909   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    0.8710   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    1.8088   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.5694   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    1.1298   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    1.2881    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.4596    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -1.0396   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.6568   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.8750    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -0.9537   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -2.2523    2.1272 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  1
  8 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0002264 ((R)-2-Hydroxycaprylic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      26.735 -12.253   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      28.073 -13.029   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.735 -10.714   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.370 -13.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.046 -12.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.383 -12.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.045 -12.989   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.707 -12.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.721 -13.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.370 -12.226   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      25.378 -14.695   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5   11                                                  
CONECT    5    4    9                                                       
CONECT    6    8                                                            
CONECT    7   10    8                                                       
CONECT    8    6    7                                                       
CONECT    9    5   10                                                       
CONECT   10    7    9                                                       
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0002264 ((R)-2-Hydroxycaprylic acid)

COMPND    HMDB0002264
HETATM    1  C1  UNL     1       3.832   0.295   0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.489  -0.209   0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.092   0.791  -0.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.779   0.398  -1.259  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.359   0.340  -0.272  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.632  -0.051  -0.976  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.826  -0.136  -0.100  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.928  -0.510  -0.908  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.730  -1.041   1.037  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.836  -0.901   1.907  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.617  -2.095   1.209  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.402   0.692   0.113  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.412  -0.535   1.418  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.583   1.079   1.714  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.771  -0.246   1.254  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.679  -1.191  -0.023  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.892   0.871  -1.404  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.940   1.809  -0.175  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.939  -0.569  -1.777  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.529   1.130  -2.064  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.408   1.288   0.266  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.069  -0.460   0.467  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.430  -1.040  -1.464  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.802   0.657  -1.811  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.091   0.875   0.284  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.595  -0.954  -0.317  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.018  -2.252   2.127  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
Download

SMILES for HMDB0002264 ((R)-2-Hydroxycaprylic acid)

CCCCCC[C@@H](O)C(O)=O
Download

INCHI for HMDB0002264 ((R)-2-Hydroxycaprylic acid)

InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-2-HydroxycaprylateGenerator
(R)-2-HydroxyoctanoateHMDB
(R)-2-Hydroxyoctanoic acidHMDB
(R)-a-HydroxycaprylateHMDB
(R)-a-Hydroxycaprylic acidHMDB
(R)-alpha-HydroxycaprylateHMDB
(R)-alpha-Hydroxycaprylic acidHMDB
2-Hydroxy-D-octanoateHMDB
2-Hydroxy-D-octanoic acidHMDB
2-Hydroxy-delta-octanoateHMDB
2-Hydroxy-delta-octanoic acidHMDB
D-2-HydroxyoctanoateHMDB
D-2-Hydroxyoctanoic acidHMDB
delta-2-HydroxyoctanoateHMDB
delta-2-Hydroxyoctanoic acidHMDB
2R-Hydroxy-octanoateGenerator, HMDB
Chemical FormulaC8H16O3
Average Molecular Weight160.2108
Monoisotopic Molecular Weight160.109944378
IUPAC Name(2R)-2-hydroxyoctanoic acid
Traditional NameD-2-hydroxyoctanoic acid
CAS Registry Number30117-44-3
SMILES
CCCCCC[C@@H](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)/t7-/m1/s1
InChI KeyJKRDADVRIYVCCY-SSDOTTSWSA-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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Polarizability18.19 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]+138.90431661259
DarkChem[M-H]-136.17531661259
DeepCCS[M+H]+138.17930932474
DeepCCS[M-H]-134.26230932474
DeepCCS[M-2H]-171.72930932474
DeepCCS[M+Na]+147.0730932474
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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.11 minutes32390414
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.-1.7 minutes32390414
Predicted by Siyang on May 30, 202212.1208 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.78 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid39.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1769.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid345.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid130.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid256.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid492.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid999.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid381.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1249.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid345.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate421.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA289.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water99.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-2-Hydroxycaprylic acidCCCCCC[C@@H](O)C(O)=O2163.2Standard polar33892256
(R)-2-Hydroxycaprylic acidCCCCCC[C@@H](O)C(O)=O1273.7Standard non polar33892256
(R)-2-Hydroxycaprylic acidCCCCCC[C@@H](O)C(O)=O1340.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-2-Hydroxycaprylic acid,1TMS,isomer #1CCCCCC[C@@H](O[Si](C)(C)C)C(=O)O1406.1Semi standard non polar33892256
(R)-2-Hydroxycaprylic acid,1TMS,isomer #2CCCCCC[C@@H](O)C(=O)O[Si](C)(C)C1333.4Semi standard non polar33892256
(R)-2-Hydroxycaprylic acid,2TMS,isomer #1CCCCCC[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C1458.9Semi standard non polar33892256
(R)-2-Hydroxycaprylic acid,1TBDMS,isomer #1CCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O1626.5Semi standard non polar33892256
(R)-2-Hydroxycaprylic acid,1TBDMS,isomer #2CCCCCC[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C1560.8Semi standard non polar33892256
(R)-2-Hydroxycaprylic acid,2TBDMS,isomer #1CCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1910.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022934
KNApSAcK IDNot Available
Chemspider ID4472285
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6582
PubChem Compound5312860
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ki KR, Lee J, Ha D, Kim JH: Configurational analysis of chiral acids as O-trifluoroacetylated (-)-menthyl esters by achiral dual-capillary column gas chromatography. J Chromatogr A. 2000 Sep 8;891(2):257-66. [PubMed:11043786 ]