alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid

Details

• Internal ID: 6a1f841a-6b4b-40a1-b8bf-24bf6e13504d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[2-carboxy-6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O
• SMILES (Isomeric): C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O
• InChI: InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)
• InChI Key: LCLHHZYHLXDRQG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₁₉
• Molecular Weight: 546.40 g/mol
• Exact Mass: 546.10682860 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: -6.10

Synonyms

• DTXSID90864153
• Hexopyranuronosyl-(1->4)hexopyranuronosyl-(1->4)hexopyranuronic acid
• alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid

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

Cross-Links

• PubChem: 4472903
• LOTUS: LTS0218382
• wikiData: Q104251668