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CAS No.: | 17912-87-7 |
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Name: | Myricitrin |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C21H20O12 |
Molecular Weight: | 464.383 |
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; |
EINECS: | 241-856-7 |
Density: | 1.882 g/cm3 |
Melting Point: | 197°C(lit.) |
Boiling Point: | 896.627 °C at 760 mmHg |
Flash Point: | 315.666 °C |
Appearance: | Light yellow to off-white crystalline powder |
Safety: | 24/25 |
PSA: | 210.51000 |
LogP: | 0.19430 |
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