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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:58 -0600
Update Date	2016-09-13 16:35:34 -0600
Secondary Accession Numbers	ECMDB24074
Identification
Name:	D-threo-Isocitric acid
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa88ad3e4> Close
Synonyms:	D-threo-Isocitrate
Chemical Formula:
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	Not Available
InChI:	Not Available
CAS number:	Not Available
IUPAC Name:	(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
Traditional IUPAC Name:	threo-DS(+)-isocitrate
SMILES:	Not Available
Chemical Taxonomy
Description	belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Tricarboxylic acids and derivatives
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Beta hydroxy acids and derivatives Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Tricarboxylic acid or derivatives Beta-hydroxy acid Monosaccharide Hydroxy acid Alpha-hydroxy acid Secondary alcohol Carboxylic acid Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Alcohol Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	isocitric acid (CHEBI:151 )
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 52.5 g/L ALOGPS logP -0.35 ALOGPS logP -1.4 ChemAxon logS -0.56 ALOGPS pKa (Strongest Acidic) 3.07 ChemAxon pKa (Strongest Basic) -4 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 132.13 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 35.72 m³·mol⁻¹ ChemAxon Polarizability 15.54 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	D-threo-Isocitric acid + NADP > Carbon dioxide + NADPH + Oxoglutaric acid + NADPH cis-Aconitic acid + Water > D-threo-Isocitric acid D-threo-Isocitric acid + NADP > Carbon dioxide + NADPH + Oxoglutaric acid + NADPH
SMPDB Pathways:	TCA cycle PW000779 TCA cycle (ubiquinol-0) PW002023 TCA cycle (ubiquinol-10) PW001010 TCA cycle (ubiquinol-2) PW001002 TCA cycle (ubiquinol-3) PW001003 TCA cycle (ubiquinol-4) PW001004 TCA cycle (ubiquinol-5) PW001005 TCA cycle (ubiquinol-6) PW001006 TCA cycle (ubiquinol-7) PW001007 TCA cycle (ubiquinol-8) PW001008 TCA cycle (ubiquinol-9) PW001009
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Not Available
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 151 HMDB ID HMDB0001874 Pubchem Compound ID 5318532 Kegg ID C00451 ChemSpider ID 4477081 Wikipedia ID Not Available BioCyc ID Not Available

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