4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid

Details

• Internal ID: 94f9d81e-423a-4e2f-9f28-cd8fad456bda
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
• IUPAC Name: (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-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): [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=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)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1
• InChI Key: IGSYEZFZPOZFNC-MMGXBETBSA-N
• Popularity: 16 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

• Sodium digalacturonate
• UNII-RG27ZIN03N
• 28144-27-6
• RG27ZIN03N
• Digalacturonate
• 4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid
• alpha-D,alpha-D-digalacturonic acid
• pectin disaccharide
• O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid
• alpha-D-Galactopyranuronic acid, 4-O-alpha-D-galactopyranuronosyl-
• alpha-D-GalA-(1->4)-alpha-D-GalA
• CHEBI:40583
• DTXSID40182415
• alpha-D-GalpA-(1->4)-alpha-D-GalpA
• Q27104459
• alpha-D-galacturonosyl-(1->4)-alpha-D-galacturonic acid
• alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid
• 4-O-.ALPHA.-D-GALACTOPYRANURONOSYL-.ALPHA.-D-GALACTOPYRANURONIC ACID
• 4-O-| inverted exclamation mark-D-galactopyranuronosyl-|A-D-galactopyranuronic acid
• AD0

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: 6857565
• LOTUS: LTS0061720
• wikiData: Q27104459