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Myricitrin

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Name

Myricitrin

EINECS 241-856-7
CAS No. 17912-87-7 Density 1.882 g/cm3
PSA 210.51000 LogP 0.19430
Solubility N/A Melting Point 197°C(lit.)
Formula C21H20O12 Boiling Point 896.627 °C at 760 mmHg
Molecular Weight 464.383 Flash Point 315.666 °C
Transport Information N/A Appearance Light yellow to off-white crystalline powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 17912-87-7 (Myricitrin) Hazard Symbols N/A
Synonyms

Myricitrin(6CI,7CI,8CI);3,3',4',5,5',7-Hexahydroxyflavone, 3-rhamnoside;Myricetin3-O-rhamnoside;Myricetin 3-O-a-L-rhamnopyranoside;Myricetin 3-O-a-L-rhamnoside;Myricetin 3-O-a-rhamnopyranoside;Myricetin3-rhamnoside;Myricetin-3-O-a-rhamnoside;Myricitrine;Myricitroside;NSC 19803;

Article Data 1

Myricitrin Specification

The IUPAC name of 4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- is 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one. With the CAS registry number 17912-87-7, it is also named as Myricitrin. The product's categories are Flavanols; Nutritional Ingredients. Besides, it can be isolated from the root bark of Myrica cerifera and in Chrysobalanus icaco. In addition, its molecular formula is C21H20O12 and molecular weight is 464.38. This chemical is used by several beetle species in their communication system.

The other characteristics of 4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- can be summarized as: (1)EINECS: 241-856-7; (2)ACD/LogP: 1.98; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 1.9; (5)ACD/LogD (pH 7.4): 0.43; (6)ACD/BCF (pH 5.5): 15.51; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 233.82; (9)ACD/KOC (pH 7.4): 7.99; (10)#H bond acceptors: 12; (11)#H bond donors: 8; (12)#Freely Rotating Bonds: 11; (13)Polar Surface Area: 118.6 Å2; (14)Index of Refraction: 1.805; (15)Molar Refractivity: 105.97 cm3; (16)Molar Volume: 246.7 cm3; (17)Polarizability: 42.01×10-24cm3; (18)Surface Tension: 134.7 dyne/cm; (19)Density: 1.88 g/cm3; (20)Flash Point: 315.6 °C; (21)Enthalpy of Vaporization: 136.54 kJ/mol; (22)Boiling Point: 896.6 °C at 760 mmHg; (23)Vapour Pressure: 1.44E-34 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2C(\O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)=C(/Oc3cc(O)cc(O)c23)c4cc(O)c(O)c(O)c4
(2)InChI: InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
(3)InChIKey: DCYOADKBABEMIQ-OWMUPTOHBB

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