Showing metabocard for Erythronic acid (BMDB0000613)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:33:36 UTC
Update Date2020-05-11 20:37:18 UTC
BMDB IDBMDB0000613
Secondary Accession Numbers
  • BMDB00613
Metabolite Identification
Common NameErythronic acid
DescriptionErythronic acid, also known as erythronate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review a significant number of articles have been published on Erythronic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Erythro-2,3,4-trihydroxybutyric acidChEBI
Erythro-2,3,4-trihydroxybutyrateGenerator
ErythronateGenerator
(R*,r*)-2,3,4-trihydroxy-butanoateHMDB
(R*,r*)-2,3,4-trihydroxy-butanoic acidHMDB
2,3,4-TrihydroxybutanoateHMDB
2,3,4-Trihydroxybutanoic acidHMDB
D-ErythronateHMDB
Erythronic acidChEBI
Chemical FormulaC4H8O5
Average Molecular Weight136.1033
Monoisotopic Molecular Weight136.037173366
IUPAC Name(2R,3R)-2,3,4-trihydroxybutanoic acid
Traditional Nameerythronic acid
CAS Registry Number13752-84-6
SMILES
OC[C@@H](O)[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1
InChI KeyJPIJQSOTBSSVTP-PWNYCUMCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Sugar acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Fatty acid
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Carbonyl group
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point100 - 102 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-2.1ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.35 m³·mol⁻¹ChemAxon
Polarizability11.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Liver
  • Placenta
  • Semen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
SemenDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000613
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022143
KNApSAcK IDC00033834
Chemspider ID2061231
KEGG Compound IDNot Available
BioCyc IDCPD-19877
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5586
PubChem Compound2781043
PDB IDNot Available
ChEBI ID37655
References
Synthesis ReferenceHeikkila, Heikki; Alen, Raimo; Kauko, Siru; Lindroos, Mirja; Nurmi, Juha; Sarmala, Paivi; Tylli, Matti. Method for producing xylitol and erythritol from arabinoxylan-containing materials. Eur. Pat. Appl. (2000), 9 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available