Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:38:42 UTC
Update Date2021-09-24 06:38:42 UTC
HMDB IDHMDB0304038
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-dihydroxy-3-methylvalerate
Description2,3-dihydroxy-3-methylvalerate is a member of the class of compounds known as hydroxy fatty acids. Hydroxy fatty acids are fatty acids in which the chain bears a hydroxyl group. Thus, 2,3-dihydroxy-3-methylvalerate is considered to be a fatty acid lipid molecule. 2,3-dihydroxy-3-methylvalerate is soluble (in water) and a weakly acidic compound (based on its pKa). 2,3-dihydroxy-3-methylvalerate can be found in a number of food items such as jostaberry, spelt, roman camomile, and common pea, which makes 2,3-dihydroxy-3-methylvalerate a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
2,3-Dihydroxy-3-methylvalerateKegg
2,3-Dihydroxy-3-methylvaleric acidGenerator
2,3-Dihydroxy-3-methylpentanoateGenerator
Chemical FormulaC6H12O4
Average Molecular Weight148.158
Monoisotopic Molecular Weight148.073558866
IUPAC Name2,3-dihydroxy-3-methylpentanoic acid
Traditional Name2,3-dihydroxy-3-methylvalerate
CAS Registry NumberNot Available
SMILES
CCC(C)(O)C(O)C(O)=O
InChI Identifier
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
InChI KeyPDGXJDXVGMHUIR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentHydroxy fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Short-chain hydroxy acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Tertiary alcohol
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
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
logP-0.44ALOGPS
logP-0.3ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.96 m³·mol⁻¹ChemAxon
Polarizability14.39 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
AllCCS[M+H]+135.10932859911
AllCCS[M+H-H2O]+131.08232859911
AllCCS[M+Na]+139.94232859911
AllCCS[M+NH4]+138.86132859911
AllCCS[M-H]-129.33832859911
AllCCS[M+Na-2H]-131.66932859911
AllCCS[M+HCOO]-134.27932859911
DeepCCS[M+H]+129.58730932474
DeepCCS[M-H]-126.26930932474
DeepCCS[M-2H]-163.16730932474
DeepCCS[M+Na]+138.18130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 10V, Positive-QTOFsplash10-05aj-7900000000-ed4255c918254a1dc4622015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 20V, Positive-QTOFsplash10-0kar-9600000000-420faa83ea76001db2e92015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 40V, Positive-QTOFsplash10-0pb9-9000000000-393b15b5811231e326932015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 10V, Negative-QTOFsplash10-0udj-2900000000-d582074beb8b89338fa52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 20V, Negative-QTOFsplash10-00di-9400000000-5ee3e425ebda8358d3372015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 40V, Negative-QTOFsplash10-05g0-9000000000-db72ead6bd87a129b3252015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 10V, Positive-QTOFsplash10-0h32-2900000000-0dc4c2a3c02313bed77c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 20V, Positive-QTOFsplash10-0a4i-9000000000-431db2e8dea59bdd5c382021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 40V, Positive-QTOFsplash10-0a4i-9000000000-349f8877717c1418480e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 10V, Negative-QTOFsplash10-0002-0900000000-81689c0553421abfcd882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 20V, Negative-QTOFsplash10-004i-9100000000-d9815468ea9acf930e9e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-dihydroxy-3-methylvalerate 40V, Negative-QTOFsplash10-052f-9100000000-f894bf4ab44aaac795012021-10-21Wishart 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 IDFDB030296
KNApSAcK IDNot Available
Chemspider ID7
KEGG Compound IDC04104
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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