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Showing Compound D-Galacturonic acid (FDB001161)

Record Information
Version1.0
Creation date2010-04-08 22:04:51 UTC
Update date2019-11-26 02:56:02 UTC
Primary IDFDB001161
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Galacturonic acid
Descriptionobtained from the hydrolysis prods. of polymers of pectic substances D-Galacturonic acid is a sugar acid, an oxidized form of D-galactose. It is the main component of pectin, in which it exists as the polymer polygalacturonic acid. It has an aldehyde group at C1 and a carboxylic acid group at C6. Other oxidized forms of D-galactose are D-galactonic acid (carboxylic group at C1) and meso-galactaric acid (mucic acid) (carboxylic groups at C1 and C6). It is also a uronic acid or hexuronic acid. Naturally occurring uronic acids are D-glucuronic acid, D-galacturonic acid, L-iduronic acid and D-mannuronic acid.; D-Galacturonic acid is a sugar acid, the oxidized form of D-galactose. It is the main component of pectin, in which it exists as the polymer polygalacturonic acid. -- Wikipedia. D-Galacturonic acid is found in many foods, some of which are guava, yellow wax bean, common pea, and green bean.
CAS Number14982-50-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility295 g/LALOGPS
logP-2.3ALOGPS
logP-2.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity35.79 m³·mol⁻¹ChemAxon
Polarizability16.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H30O21
IUPAC name2,3,4,5-tetrahydroxy-6-oxohexanoic acid; 2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)acetic acid; 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/3C6H10O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11;7-1-2(8)4(5(10)11)13-6(12)3(1)9;7-1-2(8)3(9)4(10)5(11)6(12)13/h2*1-4,6-9,12H,(H,10,11);1-5,8-11H,(H,12,13)
InChI KeyTYNHVGLYUDYTJD-UHFFFAOYSA-N
Isomeric SMILESOC(C=O)C(O)C(O)C(O)C(O)=O.OC(C1OC(O)C(O)C1O)C(O)=O.OC1OC(C(O)C(O)C1O)C(O)=O
Average Molecular Weight582.4182
Monoisotopic Molecular Weight582.127958022
Classification
Description Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Beta-hydroxy acid
  • Alpha-hydroxy acid
  • Beta-hydroxy aldehyde
  • Hydroxy acid
  • Monosaccharide
  • Fatty acid
  • Fatty acyl
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Alpha-hydroxyaldehyde
  • Hemiacetal
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-1f837eaa4b80813e465a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000090000-1f837eaa4b80813e465a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000090000-1f837eaa4b80813e465a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000090000-436d59bc9ea2b3c027942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000090000-436d59bc9ea2b3c027942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000090000-436d59bc9ea2b3c027942016-08-03View Spectrum
NMRNot Available
ChemSpider ID76444
ChEMBL IDNot Available
KEGG Compound IDC08348
Pubchem Compound ID84740
Pubchem Substance IDNot Available
ChEBI ID33830
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02545
CRC / DFC (Dictionary of Food Compounds) IDBTZ49-B:BTZ50-V
EAFUS IDNot Available
Dr. Duke IDD-GALACTURONIC-ACID
BIGG IDNot Available
KNApSAcK IDC00001120
HET IDDGU
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDGalacturonic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.