Showing metabocard for Isopropylmaleate (BMDB0012241)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:34:47 UTC
Update Date2020-04-22 15:49:14 UTC
BMDB IDBMDB0012241
Secondary Accession Numbers
  • BMDB12241
Metabolite Identification
Common NameIsopropylmaleate
DescriptionIsopropylmaleic acid, also known as 2-isopropylmaleate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a small amount of articles have been published on Isopropylmaleic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-IsopropylmaleateChEBI
beta-IsopropylmaleateChEBI
2-Isopropylmaleic acidGenerator
b-IsopropylmaleateGenerator
b-Isopropylmaleic acidGenerator
beta-Isopropylmaleic acidGenerator
Β-isopropylmaleateGenerator
Β-isopropylmaleic acidGenerator
IsopropylmaleateGenerator
Isopropylmaleic acidGenerator
(2Z)-2-(1-Methylethyl)-2-butenedioic acidHMDB
Chemical FormulaC7H10O4
Average Molecular Weight158.1519
Monoisotopic Molecular Weight158.057908808
IUPAC Name(2Z)-2-(propan-2-yl)but-2-enedioic acid
Traditional Name2-isopropylmaleic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(=C\C(O)=O)\C(O)=O
InChI Identifier
InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-
InChI KeyNJMGRJLQRLFQQX-HYXAFXHYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.05ALOGPS
logP1.09ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.11 m³·mol⁻¹ChemAxon
Polarizability15.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012241
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028883
KNApSAcK IDNot Available
Chemspider ID4444164
KEGG Compound IDC02631
BioCyc IDCPD-9451
BiGG IDNot Available
Wikipedia LinkIsopropylmalic_acid
METLIN IDNot Available
PubChem Compound5280533
PDB IDNot Available
ChEBI ID17275
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available