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Showing Compound (S)-3-methyl-2-oxopentanoate (FDB030164)

Record Information
Version1.0
Creation date2015-05-07 18:44:10 UTC
Update date2019-11-26 03:21:37 UTC
Primary IDFDB030164
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-3-methyl-2-oxopentanoate
Description(s)-3-methyl-2-oxopentanoate, also known as (3s)-2-oxo-3-methyl-N-valeric acid or (S)-omv, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. Thus, (s)-3-methyl-2-oxopentanoate is considered to be a fatty acid lipid molecule (s)-3-methyl-2-oxopentanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (s)-3-methyl-2-oxopentanoate can be found in a number of food items such as bean, prickly pear, wild leek, and nutmeg, which makes (s)-3-methyl-2-oxopentanoate a potential biomarker for the consumption of these food products (s)-3-methyl-2-oxopentanoate may be a unique S.cerevisiae (yeast) metabolite.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3S)-2-oxo-3-Methyl-N-valeric acidChEBI
(3S)-3-Methyl-2-oxopentanoic acidChEBI
(S)-2-oxo-3-Methylpentanoic acidChEBI
(S)-3-Methyl-2-oxopentanoic acidChEBI
(S)-OMVChEBI
(3S)-3-Methyl-2-oxopentanoateKegg
(3S)-2-oxo-3-Methyl-N-valerateGenerator
(S)-2-oxo-3-MethylpentanoateGenerator
(S)-3-Methyl-2-oxopentanoateChEBI
3S-Methyl-2-oxo-pentanoateGenerator
2-Oxo-3-methyl-n-valeric acidHMDB
2-Oxo-3-methylpentanoic acidHMDB
2-Oxo-3-methylvaleric acidHMDB
2-OxoisoleucineHMDB
3-Methyl-2-ketovaleric acidHMDB
3-Methyl-2-oxopentanoic acidHMDB
3-Methyl-2-oxovaleric acidHMDB
L-2-Keto-3-MethylvalerateHMDB
L-2-keto-3-Methylvaleric acidHMDB
L-alpha-keto-beta-Methylvaleric acidHMDB
L-α-keto-β-Methylvaleric acidHMDB
alpha-keto-beta-Methylvaleric acidHMDB
alpha-Oxo-beta-methyl-n-valeric acidHMDB
alpha-Oxo-beta-methylvaleric acidHMDB
alpha-keto-beta-Methyl-n-valeric acidHMDB
α-keto-β-Methylvaleric acidHMDB
α-Oxo-β-methyl-n-valeric acidHMDB
α-Oxo-β-methylvaleric acidHMDB
α-keto-β-Methyl-n-valeric acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility9.86 g/LALOGPS
logP1ALOGPS
logP1.75ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.79 m³·mol⁻¹ChemAxon
Polarizability12.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10O3
IUPAC name(3S)-3-methyl-2-oxopentanoic acid
InChI IdentifierInChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChI KeyJVQYSWDUAOAHFM-BYPYZUCNSA-N
Isomeric SMILESCC[C@H](C)C(=O)C(O)=O
Average Molecular Weight130.1418
Monoisotopic Molecular Weight130.062994186
Classification
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Short-chain keto acid
  • Alpha-keto acid
  • Fatty acyl
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(S)-3-methyl-2-oxopentanoate, 3 TMS, GC-MS Spectrumsplash10-000i-9610000000-d2ffd4c2796688c555eeSpectrum
GC-MS(S)-3-methyl-2-oxopentanoate, 3 TMS, GC-MS Spectrumsplash10-000i-9720000000-9cbc934e100bedd87f17Spectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9720000000-5acbdc73aee24c023763Spectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-6930000000-8c2cf1d8df538010611bSpectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-6930000000-7bef6751c4c607393e5eSpectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-0hg9-4950000000-3e1c700a6f553bf63afbSpectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9610000000-d2ffd4c2796688c555eeSpectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9720000000-9cbc934e100bedd87f17Spectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-9720000000-5acbdc73aee24c023763Spectrum
GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, GC-MS Spectrumsplash10-000i-6930000000-8c2cf1d8df538010611bSpectrum
Predicted GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9100000000-b8f5074d17649d2ecf26Spectrum
Predicted GC-MS(S)-3-methyl-2-oxopentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-3-methyl-2-oxopentanoate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-3-methyl-2-oxopentanoate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-3-methyl-2-oxopentanoate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-3-methyl-2-oxopentanoate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000w-9300000000-0a6ff60455403c38be392020-09-08View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-9000000000-7ee6d2fb63c6ea4cccfa2020-09-08View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-002b-9000000000-47d18dff23b7410295812020-09-08View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-004i-0900000000-ae9da2a9acfa56fc60912020-09-08View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-004r-5900000000-a3f740a5c859439255be2020-09-08View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08gr-8900000000-4655fc2c3f2400debce52016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9100000000-815187e3b65ba46815182016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5336f451fc038f8f52e02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-5900000000-ac576644eaaed74033092016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ri-9600000000-665ad7969f567554366d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-5ddf098628cacea630002016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-b869f38a64c0c2b97fca2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7900000000-fd047f4f444bcf29d6442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-9d9f015d81ffe62b835b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08gr-9600000000-653f0f404b417cca473f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ec479cb60b6749261d762021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-95cfabed6b44084d91112021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference