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1-O-Galloyl-β-D-glucose

1-O-Galloyl-β-D-glucose structure

CAS No:
13405-60-2
Formula:
C13H16O10
Chemical Name:
1-O-Galloyl-β-D-glucose
Synonyms:
β-D-Glucopyranose,1-(3,4,5-trihydroxybenzoate);Glucopyranose,1-gallate,β-D-;β-D-Glucose,1-gallate;1-O-Galloyl-β-D-glucose;β-D-Glucogallin;β-Glucogallin;1-Galloyl-β-glucose;1-Galloylglucose;D-Glucose 1-(3,4,5-trihydroxybenzoate);1(β)-O-Galloylglucose;Gallotannin 1;1-O-Galloyl-β-D-glucopyranose;Gallic glucoside;58511-73-2
Categories:
Analytical Chemistry > Standard

Description

1-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.

1-O-Galloyl-β-D-glucose Basic Attributes

Molecular Weight：

332.26014

Exact Mass：

332.26

UNII：

4X7JGS9BFY

Characteristics

PSA：

177.14000

XLogP3：

-1.4

Density：

1.85

Melting Point：

214 °C

Boiling Point：

736.4±60.0 °C(Predicted)

Vapor Pressure：

9.04E-23mmHg at 25°C

Specific rotation：

D25 -24.5° (c = 1.75 in water)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

1-O-galloyl-beta-D-glucose

1-O-Galloyl-β-D-glucose Use and Manufacturing

β-Glucogalin is used as a novel aldose reductase (ALR2) inhibitor, one of the factors regulating the secondary complications arising from diabetes mellitus.

Computed Properties

Molecular Weight:332.26
XLogP3:-1.4
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:4
Exact Mass:332.07434670
Monoisotopic Mass:332.07434670
Topological Polar Surface Area:177
Heavy Atom Count:23
Complexity:406
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes