NAV

alpha-Keto-beta-methylvaleric acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
alpha-Keto-beta-methylvaleric acid
DrugBank Accession Number
DB15831
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 130.143
Monoisotopic: 130.062994182
Chemical Formula
C6H10O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Calcium alpha-Keto-beta-methylvaleric acidV3JCR2C58B305808-15-5PTFSVYLXDCGPFY-UHFFFAOYSA-L

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
787T50HCIV
CAS number
1460-34-0
InChI Key
JVQYSWDUAOAHFM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
IUPAC Name
3-methyl-2-oxopentanoic acid
SMILES
CCC(C)C(=O)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0000491
KEGG Compound
C03465
ChemSpider
46
ChEBI
35932

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility9.86 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity31.79 m3·mol-1Chemaxon
Polarizability12.93 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0670-9000000000-34711c21c1a956942328
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-4900000000-357c6d15437f7414b372
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-9000000000-adcd15baae8b1eb00c4a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a1d407fa8db6b1eaa49c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-122e739ef823107a6230
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-fd453e4c87c3286f1585
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-128.7690066
predicted
DarkChem Lite v0.1.0
[M-H]-127.66208
predicted
DeepCCS 1.0 (2019)
[M+H]+128.9704066
predicted
DarkChem Lite v0.1.0
[M+H]+130.50816
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.7009066
predicted
DarkChem Lite v0.1.0
[M+Na]+139.13576
predicted
DeepCCS 1.0 (2019)

Drug created at September 14, 2020 17:53 / Updated at September 16, 2020 21:12