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3-Penten-1-one,1-(2,3,6-trihydroxyphenyl)- (6826-42-2)

Identification
Name:3-Penten-1-one,1-(2,3,6-trihydroxyphenyl)-
Synonyms:3-Pentenophenone,2',3',6'-trihydroxy- (7CI,8CI);Maltoryzin;Maltoryzine;
CAS:6826-42-2
Molecular Formula: C11H12O4
Molecular Weight: 208.21
InChI: InChI=1/C11H12O4/c1-2-3-4-7(12)10-8(13)5-6-9(14)11(10)15/h2-3,5-6,13-15H,4H2,1H3
Molecular Structure: (C11H12O4) 3-Pentenophenone,2',3',6'-trihydroxy- (7CI,8CI);Maltoryzin;Maltoryzine;
Properties
Density:1.306
Refractive index:1.618
Specification:

The Maltoryzine, with CAS registry number 6826-42-2, belongs to the following product categories: (1)Alcohol; (2)Aromatics; (3)Metabolites & Impurities. It has the systematic name of (E)-1-(2,3,6-trihydroxyphenyl)pent-3-en-1-one. And its IUPAC name is 1-(2,3,6-trihydroxyphenyl)pent-3-en-1-one. And the chemical formula of this chemical is C11H12O4.

Physical properties of Maltoryzine: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.36; (4)ACD/LogD (pH 7.4): 3.07; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 77.76 Å2; (9)Index of Refraction: 1.618; (10)Molar Refractivity: 55.88 cm3; (11)Molar Volume: 159.3 cm3; (12)Polarizability: 22.15×10-24cm3; (13)Surface Tension: 60.2 dyne/cm; (14)Enthalpy of Vaporization: 67.7 kJ/mol; (15)Vapour Pressure: 5.41E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC=CCC(=O)c1c(ccc(c1O)O)O
(2)InChI: InChI=1/C11H12O4/c1-2-3-4-7(12)10-8(13)5-6-9(14)11(10)15/h2-3,5-6,13-15H,4H2,1H3/b3-2+
(3)InChIKey: WGGOBKYQLMXALJ-NSCUHMNNBR
(4)Std. InChI: InChI=1S/C11H12O4/c1-2-3-4-7(12)10-8(13)5-6-9(14)11(10)15/h2-3,5-6,13-15H,4H2,1H3/b3-2+
(5)Std. InChIKey: WGGOBKYQLMXALJ-NSCUHMNNSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3mg/kg (3mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Food and Cosmetics Toxicology. Vol. 1, Pg. 309, 1963.

Usage:A new toxic metabolite produced by a strain of Aspergillus oryzae var.
Safety Data
 

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