Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester

HCID 131751925

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Basic information

CAS: 154335-25-8
Standard SMILES: CCC(C)C(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC
InChIKey: JQKAKAILZMOMBO-UHFFFAOYSA-N
Molecular formula: C98H158O51
Average molar mass: 2,152.3 g/mol
Monoisotopic mass: 2,150.9770006

Names & identifiers

Preferred name: Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester
IUPAC: 6-[[8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[5-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Names & synonyms

Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[apiosyl-(1->3)-xylosyl-(1->4)-[glucosyl-(1->3)]-rhamnosyl-(1->2)-3-[5-[[5-(arabinosyloxy)-3-hydroxy-6-methyl-1-oxooctyl]oxy]-3-hydroxy-6-methyl-1-oxooctyl]-fucosyl] ester

Database identifiers

CAS: 154335-25-8
PubChem CID: 131751925

Properties

Computed structural properties

XLogP: -4
Topological polar surface area: 796 Å²
Hydrogen bond donors: 26
Hydrogen bond acceptors: 51
Rotatable bonds: 41
Heavy atoms: 149
Formal charge: 0
Complexity: 4,450

Experimental & physicochemical properties

Physical DescriptionSolid

Chemistry & industry

Pharmacology

Tissue LocationsKidney

Cellular LocationsCytoplasm

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