ContaminantDB: 3-Isopropylmalate

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

Record Information

Version

1.0

Creation Date

2016-05-27 00:20:49 UTC

Update Date

2016-11-09 01:22:18 UTC

Accession Number

CHEM040676

Identification

Common Name

3-Isopropylmalate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3S)-2-Hydroxy-3-isopropylsuccinic acid	ChEBI
(2R,3S)-3-Carboxy-2-hydroxy-4-methylpentanoic acid	ChEBI
2-D-Threo-hydroxy-3-carboxy-isocaproate	ChEBI
2-D-Threo-hydroxy-3-carboxyisocaproic acid	ChEBI
3-Carboxy-2-hydroxy-4-methylpentanoate	ChEBI
3-Isopropylmalate	ChEBI
(2R,3S)-2-Hydroxy-3-isopropylsuccinate	Generator
(2R,3S)-3-Carboxy-2-hydroxy-4-methylpentanoate	Generator
2-D-Threo-hydroxy-3-carboxy-isocaproic acid	Generator
2-D-Threo-hydroxy-3-carboxyisocaproate	Generator
3-Carboxy-2-hydroxy-4-methylpentanoic acid	Generator
3-Isopropylmalic acid	Generator
(2R,3S)-2-Hydroxy-3-(propan-2-yl)butanedioate	HMDB
(2R,3S)-2-Hydroxy-3-(propan-2-yl)butanedioic acid	HMDB
(2R,3S)-3-Isopropylmalate	HMDB
(2R,3S)-3-Isopropylmalic acid	HMDB
3-3-Isopropylmalic acid	HMDB
IPM	HMDB
beta-Isopropylmalate, erythro-(L)-isomer	MeSH, HMDB
beta-Isopropylmalate	MeSH, HMDB
(2R,3S)-2-Hydroxy-3-(1-methylethyl)butanedioic acid	HMDB
2-Hydroxy-3-(1-methylethyl)butanedioic acid	HMDB
Isopropylmalate	HMDB
Isopropylmalic acid	HMDB
beta-Isopropylmalic acid	HMDB
β-Isopropylmalic acid	HMDB

Chemical Formula

C₇H₁₂O₅

Average Molecular Mass

176.167 g/mol

Monoisotopic Mass

176.068 g/mol

CAS Registry Number

921-28-8

IUPAC Name

(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid

Traditional Name

(2R,3S)-3-isopropylmalic acid

SMILES

CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

InChI Key

RNQHMTFBUSSBJQ-CRCLSJGQSA-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

Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Alpha-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-isopropylmalic acid (CHEBI:43468 )

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	83.3 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.16	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.6 m³·mol⁻¹	ChemAxon
Polarizability	16.47 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-4ec856cc4eb69ab95ccc	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-4ec856cc4eb69ab95ccc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-a5c729805d94db1fb7b3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00bl-9135000000-1982df651c1931669dae	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	splash10-0a7i-1900000000-224a91a676e183e74333	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06sl-7900000000-b06817c1e6edcae6d425	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9300000000-479bb2145817abc0bf1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-1900000000-acde792ba60cae65a216	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0far-9700000000-cf8f9dd2b32cfd503f42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9100000000-138111afc561c6d0a2ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ei-3900000000-99922dc6120c0bc9d5ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-6c8d0a906ce3776c4769	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-229b51add43b0209aa10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-bcc925b37cd5d5f31b5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q0-7900000000-222a48c445cf7526d6e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-9100000000-6003ddbcaf34c522b89a	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum