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17406-45-0

17406-45-0 structural image
Product Name: TOMATINE
Formula: C50H83NO21
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description White solid; [HSDB] Faintly beige powder; [MSDSonline]
Color/Form NEEDLES FROM METHANOL
Melting Point 263-268 °C
Solubility SOLUBLE IN ETHANOL, METHANOL, DIOXANE, PROPYLENE GLYCOL; PRACTICALLY INSOLUBLE IN WATER, ETHER, PETROLEUM ETHER
Optical Rotation SPECIFIC OPTICAL ROTATION: -18 DEG @ 22 °C/D (C= 0.55 IN PYRIDINE)
Chemical Classes Biological Agents -> Plant Toxins

COMPUTED DESCRIPTORS

Molecular Weight 1034.2 g/mol
XLogP3 -0.7
Hydrogen Bond Donor Count 13
Hydrogen Bond Acceptor Count 22
Rotatable Bond Count 11
Exact Mass 1033.54575866 g/mol
Monoisotopic Mass 1033.54575866 g/mol
Topological Polar Surface Area 338 Ų
Heavy Atom Count 72
Formal Charge 0
Complexity 1840
Isotope Atom Count 0
Defined Atom Stereocenter Count 31
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

Tomatine is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic, a glycoside and a glycoalkaloid. It is functionally related to a tomatidine.