ContaminantDB: (R)-2,3-Dihydroxy-3-methylvalerate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 00:19:11 UTC

Update Date

2016-11-09 01:22:18 UTC

Accession Number

CHEM040662

Identification

Common Name

(R)-2,3-Dihydroxy-3-methylvalerate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(2R,3R)-2,3-Dihydroxy-3-methylvaleric acid	ChEBI
(2R,3R)-2,3-Dihydroxy-3-methylpentanoate	Kegg
(2R,3R)-2,3-Dihydroxy-3-methylvalerate	Generator
(2R,3R)-2,3-Dihydroxy-3-methylpentanoic acid	Generator
(R)-2,3-Dihydroxy-3-methylvaleric acid	Generator
(R) 2,3-Dihydroxy-3-methylvaleric acid	Generator, HMDB
(R)-2,3-Dihydroxy-3-methylpentanoate	HMDB
(R)-2,3-Dihydroxy-3-methylpentanoic acid	HMDB
(R)-2,3-Dihydroxy-3-methylvalerate	HMDB, KEGG
1-keto-2-Methylvalerate	HMDB
2,3-Dihydroxy-3-methyl-valeric acid	HMDB
2,3-Dihydroxy-3-methylpentanoate	HMDB
2,3-Dihydroxy-3-methylpentanoic acid	HMDB
2,3-Dihydroxy-valerianic acid	HMDB
4,5-Dideoxy-3-C-methyl-pentonic acid	HMDB
alpha,beta-Dihydroxy-beta-methylvaleric acid	HMDB
CID8	HMDB
DMV	HMDB

Chemical Formula

C₆H₁₂O₄

Average Molecular Mass

148.157 g/mol

Monoisotopic Mass

148.074 g/mol

CAS Registry Number

562-43-6

IUPAC Name

(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid

Traditional Name

(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid

SMILES

CC[C@@](C)(O)[C@@H](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)/t4-,6+/m0/s1

InChI Key

PDGXJDXVGMHUIR-UJURSFKZSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy 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 Framework

Aliphatic acyclic compounds

External Descriptors

dihydroxy monocarboxylic acid (CHEBI:27512 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	486 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-0.3	ChemAxon
logS	0.52	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.96 m³·mol⁻¹	ChemAxon
Polarizability	14.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-d382043e81321879e92e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00tb-9464000000-0280de9eaa4c12333997	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05aj-7900000000-ed4255c918254a1dc462	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kar-9600000000-420faa83ea76001db2e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9000000000-393b15b5811231e32693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-2900000000-d582074beb8b89338fa5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9400000000-5ee3e425ebda8358d337	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g0-9000000000-db72ead6bd87a129b325	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0h32-2900000000-0dc4c2a3c02313bed77c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-431db2e8dea59bdd5c38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-349f8877717c1418480e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-81689c0553421abfcd88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-d9815468ea9acf930e9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-f894bf4ab44aaac79501	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum