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Showing metabocard for (R)-3-Hydroxyhexanoic acid (HMDB0010718)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-15 12:12:16 UTC
Update Date2023-02-21 17:17:25 UTC
HMDB IDHMDB0010718
Secondary Accession Numbers
  • HMDB10718
Metabolite Identification
Common Name(R)-3-Hydroxyhexanoic acid
Description(R)-3-Hydroxyhexanoic acid, also known as D-beta-hydroxycaproate or D-β-hydroxycaproic acid, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain (R)-3-Hydroxyhexanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. In humans, (R)-3-hydroxyhexanoic acid is involved in the fatty acid biosynthesis pathway (R)-3-Hydroxyhexanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make (R)-3-hydroxyhexanoic acid a potential biomarker for the consumption of these foods (R)-3-Hydroxyhexanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (R)-3-Hydroxyhexanoic acid.
Structure
Data?1676999845
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)


  Mrv1652310241917282D          

  9  8  0  0  0  0            999 V2000
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8190 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8190 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6785 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)

HMDB0010718
     RDKit          3D
(R)-3-Hydroxyhexanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1292   -0.4452    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.0823   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -0.1882    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.1743   -0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5405    1.4632   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.0161    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3557   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.4908   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -0.5330   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.8665    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    0.4454    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.2274   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.7393   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.9982   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -1.1903    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.5710    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.5126   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.0815   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.7250    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.0001    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.5364   -0.3560 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
Download

3D SDF for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)


  Mrv1652310241917282D          

  9  8  0  0  0  0            999 V2000
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8190 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8190 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6785 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010718

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC[C@@H](O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
HPMGFDVTYHWBAG-RXMQYKEDSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.870108062232962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxyhexanoic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.5800850606666665

> <ALOGPS_LOGS>
0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288991049395367

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.67423988970905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7983718893851792

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.5891

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3R-hydroxy-hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)

HMDB0010718
     RDKit          3D
(R)-3-Hydroxyhexanoic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1292   -0.4452    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.0823   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -0.1882    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.1743   -0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5405    1.4632   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.0161    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3557   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.4908   -0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -0.5330   -0.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.8665    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    0.4454    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.2274   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.7393   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.9982   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -1.1903    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    0.5710    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.5126   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.0815   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.7250    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -1.0001    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -1.5364   -0.3560 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)

HEADER    PROTEIN                                 24-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-19         0                                  
HETATM    1  C   UNK     0    8662.8668663.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.5318663.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8660.1978663.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8658.8628663.832   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8657.5288663.064   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8658.8628665.373   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8661.5318665.373   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8664.2008663.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.5368663.064   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2                                                            
CONECT    8    1    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)

COMPND    HMDB0010718
HETATM    1  C1  UNL     1      -3.129  -0.445   0.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.925  -0.082  -0.609  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.698  -0.188   0.257  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.569   0.174  -0.488  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.541   1.463  -0.967  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.733   0.016   0.449  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.019   0.356  -0.209  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.150   1.491  -0.729  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.082  -0.533  -0.268  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.798  -0.867   1.215  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.749   0.445   0.467  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.754  -1.227  -0.274  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.866  -0.739  -1.499  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.988   0.998  -0.915  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.592  -1.190   0.731  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.808   0.571   1.075  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.702  -0.513  -1.374  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.254   2.081  -0.233  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.576   0.725   1.295  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.776  -1.000   0.880  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.907  -1.536  -0.356  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8    8    9
CONECT    9   21
END
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SMILES for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)

CCC[C@@H](O)CC(O)=O
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INCHI for HMDB0010718 ((R)-3-Hydroxyhexanoic acid)

InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(R)-3-HydroxyhexanoateGenerator
(3R)-3-HydroxyhexanoateHMDB
(3R)-3-Hydroxyhexanoic acidHMDB
(±)-3-hydroxyhexanoateHMDB
(±)-3-hydroxyhexanoic acidHMDB
3-HydroxycaproateHMDB
3-Hydroxycaproic acidHMDB
3-HydroxyhexanoateHMDB
3-Hydroxyhexanoic acidHMDB
D-beta-HydroxycaproateHMDB
D-beta-Hydroxycaproic acidHMDB
D-Β-hydroxycaproateHMDB
D-Β-hydroxycaproic acidHMDB
FA(6:0(3-OH))HMDB
FA(6:0(3R-OH))HMDB
beta-Hydroxy-N-caproateHMDB
beta-Hydroxy-N-caproic acidHMDB
beta-HydroxycaproateHMDB
beta-Hydroxycaproic acidHMDB
beta-HydroxyhexanoateHMDB
beta-Hydroxyhexanoic acidHMDB
Β-hydroxy-N-caproateHMDB
Β-hydroxy-N-caproic acidHMDB
Β-hydroxycaproateHMDB
Β-hydroxycaproic acidHMDB
Β-hydroxyhexanoateHMDB
Β-hydroxyhexanoic acidHMDB
(R)-3-Hydroxyhexanoic acidHMDB
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name(3R)-3-hydroxyhexanoic acid
Traditional Name3R-hydroxy-hexanoic acid
CAS Registry Number77877-35-1
SMILES
CCC[C@@H](O)CC(O)=O
InChI Identifier
InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
InChI KeyHPMGFDVTYHWBAG-RXMQYKEDSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • 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
Source
Process
Naturally occurring process
RoleNot Available
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 Solubility133 g/LALOGPS
logP0.57ALOGPS
logP0.58ChemAxon
logS0ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.59 m³·mol⁻¹ChemAxon
Polarizability13.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.03931661259
DarkChem[M-H]-126.47431661259
DeepCCS[M+H]+127.56830932474
DeepCCS[M-H]-123.89630932474
DeepCCS[M-2H]-160.68330932474
DeepCCS[M+Na]+136.12830932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+136.632859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-135.132859911

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, 2022.2.55 minutes32390414
Predicted by Siyang on May 30, 20229.9017 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.41 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid164.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1163.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid314.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid94.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid187.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid326.9 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 Acid338.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid688.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid266.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid992.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate511.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA263.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water183.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-3-Hydroxyhexanoic acidCCC[C@@H](O)CC(O)=O2255.3Standard polar33892256
(R)-3-Hydroxyhexanoic acidCCC[C@@H](O)CC(O)=O1119.4Standard non polar33892256
(R)-3-Hydroxyhexanoic acidCCC[C@@H](O)CC(O)=O1177.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-3-Hydroxyhexanoic acid,1TMS,isomer #1CCC[C@H](CC(=O)O)O[Si](C)(C)C1221.0Semi standard non polar33892256
(R)-3-Hydroxyhexanoic acid,1TMS,isomer #2CCC[C@@H](O)CC(=O)O[Si](C)(C)C1196.6Semi standard non polar33892256
(R)-3-Hydroxyhexanoic acid,2TMS,isomer #1CCC[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1311.2Semi standard non polar33892256
(R)-3-Hydroxyhexanoic acid,1TBDMS,isomer #1CCC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C1445.4Semi standard non polar33892256
(R)-3-Hydroxyhexanoic acid,1TBDMS,isomer #2CCC[C@@H](O)CC(=O)O[Si](C)(C)C(C)(C)C1426.2Semi standard non polar33892256
(R)-3-Hydroxyhexanoic acid,2TBDMS,isomer #1CCC[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1751.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3-Hydroxyhexanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5263808e33ccb6565b3c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3-Hydroxyhexanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-009i-9330000000-5a1f5b24235b7a70faba2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-3-Hydroxyhexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 10V, Positive-QTOFsplash10-0159-5900000000-16b15ce70244c2b64d0c2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 20V, Positive-QTOFsplash10-014j-9300000000-3cfe9ed23a846d781f372016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-b3878b3c92a65ddc51fd2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 10V, Negative-QTOFsplash10-001i-5900000000-ae1b58fe367907c50ffe2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 20V, Negative-QTOFsplash10-05nr-9300000000-f5a6c18cc1d3fca5f1092016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 40V, Negative-QTOFsplash10-05mo-9000000000-7911aea05314b944272c2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 10V, Positive-QTOFsplash10-0avi-9100000000-82b86020a271d61ba1b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 20V, Positive-QTOFsplash10-052f-9000000000-5b86d65468321ff154262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-ab813e477e382c5c6c082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 10V, Negative-QTOFsplash10-053r-6900000000-605bc451889b03fcac772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 20V, Negative-QTOFsplash10-0a4l-9100000000-e58c13d9ebd5ab0dbbbf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-3-Hydroxyhexanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-191e4c2a7ad7ea5541dd2021-09-23Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027868
KNApSAcK IDNot Available
Chemspider ID8373213
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10197713
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 ReferencesNot Available