D-threo-Isocitric acid (ECMDB24074) (M2MDB006191)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (3)XML
Proteins (3)
Record Information
Version2.0
Creation Date2015-09-08 17:48:58 -0600
Update Date2016-09-13 16:35:34 -0600
Secondary Accession Numbers
  • ECMDB24074
Identification
Name:D-threo-Isocitric acid
Description
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-3
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility52.5 g/LALOGPS
logP-0.35ALOGPS
logP-1.4ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability15.54 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 cyclePW000779 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-0)PW002023 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-10)PW001010 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-2)PW001002 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-3)PW001003 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-4)PW001004 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-5)PW001005 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-6)PW001006 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-7)PW001007 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-8)PW001008 ThumbThumb?image type=greyscaleThumb?image type=simple
TCA cycle (ubiquinol-9)PW001009 ThumbThumb?image type=greyscaleThumb?image type=simple
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
External Links:
ResourceLink
CHEBI ID151
HMDB IDHMDB0001874
Pubchem Compound ID5318532
Kegg IDC00451
ChemSpider ID4477081
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
1. Isocitrate dehydrogenase [NADP]
General function:
Involved in magnesium ion binding
Specific function:
Isocitrate + NADP(+) = 2-oxoglutarate + CO(2) + NADPH
Gene Name:
icd
Uniprot ID:
P08200
Molecular weight:
45756
Reactions
Isocitrate + NADP(+) = 2-oxoglutarate + CO(2) + NADPH.
Protein Details
2. Aconitate hydratase 1
General function:
Involved in metabolic process
Specific function:
May have an iron-responsive regulatory function
Gene Name:
acnA
Uniprot ID:
P25516
Molecular weight:
97676
Reactions
Citrate = isocitrate.
Protein Details
3. Aconitate hydratase 2
General function:
Involved in metabolic process
Specific function:
Citrate = isocitrate
Gene Name:
acnB
Uniprot ID:
P36683
Molecular weight:
93497
Reactions
Citrate = isocitrate.
(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate = (Z)-but-2-ene-1,2,3-tricarboxylate + H(2)O.