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28371-16-6

28371-16-6 structural image
Product Name: Aloin B
Formula: C21H22O9
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SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Corrosion
Corrosives
GHS05
GHS Hazard Statements H290:Corrosive to Metals
H314:Skin corrosion/irritation
Precautionary Statement Codes P234:Keep only in original container.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P363:Wash contaminated clothing before reuse.
P390:Absorb spillage to prevent material damage.
P301+P330+P331:IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P405:Store locked up.
P406:Store in corrosive resistant/… container with a resistant inner liner.

COMPUTED DESCRIPTORS

Molecular Weight 418.4 g/mol
XLogP3 -0.1
Hydrogen Bond Donor Count 7
Hydrogen Bond Acceptor Count 9
Rotatable Bond Count 3
Exact Mass 418.12638228 g/mol
Monoisotopic Mass 418.12638228 g/mol
Topological Polar Surface Area 168 Ų
Heavy Atom Count 30
Formal Charge 0
Complexity 630
Isotope Atom Count 0
Defined Atom Stereocenter Count 6
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.