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Showing metabocard for Methyl (±)-3-hydroxyhexanoate (HMDB0039407)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:51:15 UTC
Update Date2023-02-21 17:26:56 UTC
HMDB IDHMDB0039407
Secondary Accession Numbers
  • HMDB39407
Metabolite Identification
Common NameMethyl (±)-3-hydroxyhexanoate
DescriptionMethyl (±)-3-hydroxyhexanoate, also known as methyl-b-hydroxyhexanoic acid or fema 3508, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Methyl (±)-3-hydroxyhexanoate is found, on average, in the highest concentration within pineapples (Ananas comosus). This could make methyl (±)-3-hydroxyhexanoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl (±)-3-hydroxyhexanoate.
Structure
Data?1677000416
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)


  Mrv0541 05061311062D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)

HMDB0039407
     RDKit          3D
Methyl (±)-3-hydroxyhexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.5738   -0.3268    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.2052    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.0606   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.5638   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.3806   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2733   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.1179   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.0653   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.5997    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -0.3154    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.7713    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.5330    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -1.0857    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.4189    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    1.2487    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.0364   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.5565   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    1.6358   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    1.0665   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -0.1247    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.3259   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -0.9593   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.6110    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    0.7677    0.3170 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
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)


  Mrv0541 05061311062D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039407

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(O)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3

> <INCHI_KEY>
ACCRBMDJCPPJDX-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.1843

> <EXACT_MASS>
146.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.021406276619913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-hydroxyhexanoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.7259791166666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.000621015386791

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7985283678698174

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.358200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxyhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)

HMDB0039407
     RDKit          3D
Methyl (±)-3-hydroxyhexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.5738   -0.3268    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.2052    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.0606   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    0.5638   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.3806   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2733   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    0.1179   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    1.0653   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.5997    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -0.3154    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.7713    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.5330    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -1.0857    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.4189    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    1.2487    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.0364   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.5565   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    1.6358   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    1.0665   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -0.1247    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.3259   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -0.9593   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -0.6110    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    0.7677    0.3170 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
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6    7                                                       
CONECT    6    4    5    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)

COMPND    HMDB0039407
HETATM    1  C1  UNL     1      -3.574  -0.327   0.856  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.158   0.205   0.788  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.682   0.061  -0.623  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.270   0.564  -0.832  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.074   0.381  -2.192  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.663  -0.273  -0.021  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.070   0.118  -0.144  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.472   1.065  -0.859  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.014  -0.600   0.572  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.398  -0.315   0.533  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.814  -0.771   1.843  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.261   0.533   0.722  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.779  -1.086   0.080  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.564  -0.419   1.478  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.078   1.249   1.121  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.755  -1.036  -0.872  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.349   0.556  -1.359  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.193   1.636  -0.648  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.343   1.067  -2.767  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.394  -0.125   1.064  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.553  -1.326  -0.327  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.864  -0.959  -0.238  1.00  0.00           H  
HETATM   23  H13 UNL     1       4.822  -0.611   1.507  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.498   0.768   0.317  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    6   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)

CCCC(O)CC(=O)OC
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INCHI for HMDB0039407 (Methyl (±)-3-hydroxyhexanoate)

InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl (±)-3-hydroxyhexanoic acidGenerator
FEMA 3508HMDB
Hexanoic acid, 3-hydroxy-, methyl esterHMDB
Methyl 3-hydroxycaproateHMDB
Methyl 3-hydroxyhexanoateHMDB
Methyl 3-hydroxyhexanoic acidHMDB
Methyl-b-hydroxyhexanoateHMDB
Methyl-b-hydroxyhexanoic acidHMDB
Methyl-beta-hydroxyhexanoic acidHMDB
Methyl-β-hydroxyhexanoateHMDB
Methyl-β-hydroxyhexanoic acidHMDB
Chemical FormulaC7H14O3
Average Molecular Weight146.1843
Monoisotopic Molecular Weight146.094294314
IUPAC Namemethyl 3-hydroxyhexanoate
Traditional Namemethyl 3-hydroxyhexanoate
CAS Registry Number21188-58-9
SMILES
CCCC(O)CC(=O)OC
InChI Identifier
InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3
InChI KeyACCRBMDJCPPJDX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 to 221.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility52980 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.607 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility97.1 g/LALOGPS
logP0.82ALOGPS
logP0.73ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.36 m³·mol⁻¹ChemAxon
Polarizability16.02 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]+132.9331661259
DarkChem[M-H]-130.81531661259
DeepCCS[M+H]+128.20130932474
DeepCCS[M-H]-124.86530932474
DeepCCS[M-2H]-161.46230932474
DeepCCS[M+Na]+136.9530932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-139.232859911

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, 2022.3.71 minutes32390414
Predicted by Siyang on May 30, 202210.6339 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.0 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid34.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1572.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid127.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid397.3 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 Acid434.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)82.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid846.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid334.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1097.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate403.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA224.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water78.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl (??)-3-hydroxyhexanoateCCCC(O)CC(=O)OC1738.1Standard polar33892256
Methyl (??)-3-hydroxyhexanoateCCCC(O)CC(=O)OC1043.9Standard non polar33892256
Methyl (??)-3-hydroxyhexanoateCCCC(O)CC(=O)OC1121.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl (??)-3-hydroxyhexanoate,1TMS,isomer #1CCCC(CC(=O)OC)O[Si](C)(C)C1183.5Semi standard non polar33892256
Methyl (??)-3-hydroxyhexanoate,1TBDMS,isomer #1CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C1392.0Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003805
KNApSAcK IDNot Available
Chemspider ID453451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519845
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .