4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid

Details

• Internal ID: 42b9237e-09f3-4839-aed8-7bebfdc1e2e1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
• IUPAC Name: 6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
• SMILES (Isomeric): C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
• InChI: InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)
• InChI Key: IGSYEZFZPOZFNC-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₁₃
• Molecular Weight: 370.26 g/mol
• Exact Mass: 370.07474062 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: -4.20

Synonyms

• 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid
• 6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• Digalacturonate
• 5894-59-7
• CHEBI:177248
• FT-0773164

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.84%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.79%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.62%	91.49%

Plants that contains it

• Abies amabilis
• Medicago sativa
• Tussilago farfara

Cross-Links

• PubChem: 4532283
• LOTUS: LTS0242238
• wikiData: Q105112803