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Glycyrrhizic acid

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Name

Glycyrrhizic acid

EINECS 215-785-7
CAS No. 1405-86-3 Density 1.43 g/cm3
Solubility Melting Point
Formula C42H62O16 Boiling Point 971.4 °C at 760 mmHg
Molecular Weight 823.04 Flash Point 288.1 °C
Transport Information Appearance White powder
Safety 22-24/25 Risk Codes
Molecular Structure Molecular Structure of 1405-86-3 (Glycyrrhizic acid) Hazard Symbols
Synonyms

6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-(6-carboxy-3,4,5-trihydroxy-oxan-2-yl)oxy-3,4-dihydroxy-oxane-2-carboxylic acid;See R-D-Glucopyranosiduronic acid,(3a,20a)-20-carboxy-11-oxo-30- norolean-12-en-3-yl 2-O-a-D-glucopyranuronosyl-;Glycyrrhizinic acid;Glycyrrhizinate;Rizinsan K2 A2 (free acid);Glycyrrizin;Glycyrrhizin (JAN);Glycrrhizin;Glycyron (TN);Glycyrrhetinic acid glycoside;Liquorice;

 

Glycyrrhizic acid Consensus Reports

Reported in EPA TSCA Inventory.

Glycyrrhizic acid Specification

The Glycyrrhizinic acid, with the CAS registry number 1405-86-3, is also known as 3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid. It belongs to the product categories of Tri-Terpenoids; Biochemistry; Disaccharides; Glycosides; Sugars; The group of Liquorice. Its EINECS registry number is 215-785-7. This chemical's molecular formula is C42H62O16 and molecular weight is 822.94. Its IUPAC name is called (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4alphaR,6alphaR,6betaS,8alphaS,11S,12alphaR,14alphaR,14betaS)-11-carboxy-4,4,6alpha,6blpha,8alpha,11,14beta-heptamethyl-14-oxo-2,3,4alpha,5,6,7,8,9,10,12,12alpha,14alpha-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. This chemical's classification codes are Anti-Inflammatory Agents; Drug / Therapeutic Agent; Human Data; Mutation data. When you are using this chemical, please be cautious about it. You should not breathe its dust. In addition, you must avoid contacting it with skin and eyes.

Physical properties of Glycyrrhizinic acid: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.7; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 201.36 cm3; (14)Molar Volume: 572.6 cm3; (15)Surface Tension: 73.6 dyne/cm; (16)Density: 1.43 g/cm3; (17)Flash Point: 288.1 °C; (18)Enthalpy of Vaporization: 160.44 kJ/mol; (19)Boiling Point: 971.4 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by supercritical CO2 extraction. The reaction time is 5 hours with reaction temperature of 40 °C.

Uses of Glycyrrhizinic acid: This chemical can be used as sweeteners, flavoring agents, flavor enhancers. Besides, It can be used as a drug for anti-inflammatory response. This chemical is used as a sweetener widely used in various types of food.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]7O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]6O[C@@H]2C(C)(C)[C@@H]3CC[C@@]1(C)[C@]5(C(=C/C(=O)[C@@H]1[C@@]3(C)CC2)\[C@@H]4C[C@](C(=O)O)(C)CC[C@]4(C)CC5)C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]7O
(2)InChI: InChI=1/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
(3)InChIKey: LPLVUJXQOOQHMX-QWBHMCJMBD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 5571ug/kg/3D- (5.571mg/kg) KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION Toxicologist. Vol. 54, Pg. 109, 2000.
human TDLo oral 280mg/kg/4W (280mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) British Medical Journal. Vol. 1, Pg. 488, 1977.
man TDLo oral 662mg/kg/1Y-I (662mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE WEAKNESS
Internal Medicine. Vol. 31, Pg. 708, 1992.
mouse LD50 intravenous 589mg/kg (589mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 28, Pg. 215, 1993.
mouse LD50 oral 4320mg/kg (4320mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 28, Pg. 215, 1993.
mouse LDLo intraperitoneal 1gm/kg (1000mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 5, Pg. 2041, 1977.
rat LD intravenous > 300mg/kg (300mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 5, Pg. 2041, 1977.
rat LDLo intraperitoneal 2gm/kg (2000mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 5, Pg. 2041, 1977.
rat LDLo oral 3gm/kg (3000mg/kg)   Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 5, Pg. 2041, 1977.

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