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| CAS No.: | 7084-24-4 |
|---|---|
| Name: | KUROMANIN CHLORIDE |
| Molecular Structure: | |
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| Formula: | C21H21O11.Cl |
| Molecular Weight: | 484.844 |
| Synonyms: | 1-Benzopyrylium,2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride (9CI);Chrysanthemin(6CI,8CI);3,3',4',5,7-Pentahydroxyflavylium chloride, 3-glucoside;3-(b-D-Glucopyranosyloxy)-3',4',5,7-tetrahydroxyflavyliumchloride;3-O-(b-D-Glucopyranosyl)cyanidin;Asterin;Chrysontemin;Cyanidin 3-O-glucoside;Cyanidin 3-O-b-D-glucopyranoside;Cyanidin 3-O-b-glucopyranoside;Cyanidin3-glucoside;Cyanidin 3-monoglucoside;Cyanidin 3-b-D-glucopyranoside;Cyanidin 3-b-O-glucoside;Cyanidin 3-b-glucopyranoside;Cyanidin 3-b-glucoside;Cyanidol 3-glucoside;Glucocyanidin;Kuromanin;Kuromanine; |
| EINECS: | 230-384-7 |
| Safety: | 24/25 |
| PSA: | 193.44000 |
| LogP: | -2.61400 |
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Specification
The 1-Benzopyrylium,2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride (1:1), with CAS registry number 7084-24-4, has the systematic name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl β-D-glucopyranoside chloride. This chemical belongs to the following product category: Anthocyanins. This chemical should be stored at the temperature of −20°C. Its classification code is Drug / Therapeutic Agent.
Physical properties of 1-Benzopyrylium,2-(3,4-dihydroxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride (1:1): (1)#H bond acceptors: 11; (2)#H bond donors: 8; (3)#Freely Rotating Bonds: 12; (4)Polar Surface Area: 105.44 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O(c1c([o+]c2c(c1)c(O)cc(O)c2)c3ccc(O)c(O)c3)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO
(2)InChI: InChI=1/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1
(3)InChIKey: YTMNONATNXDQJF-UBNZBFALBB
(4)Std. InChI: InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1
(5)Std. InChIKey: YTMNONATNXDQJF-UBNZBFALSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | United States Patent Document. Vol. #4229439, |