| Catalog Number | ACM142449932 |
| CAS | 142449-93-2 |
| IUPAC Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Synonyms | Myricetin 3-O-beta-D-xylopyranosyl(1-2)-beta-D-glucopyranoside;142449-93-2;3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3',4',5,5',7-pentahydroxyflavone |
| Molecular Weight | 612.5 |
| Molecular Formula | C26H28O17 |
| Canonical SMILES | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C26H28O17/c27-5-14-18(35)20(37)24(43-25-21(38)17(34)12(32)6-39-25)26(41-14)42-23-19(36)15-9(29)3-8(28)4-13(15)40-22(23)7-1-10(30)16(33)11(31)2-7/h1-4,12,14,17-18,20-21,24-35,37-38H,5-6H2/t12-,14-,17+,18-,20+,21-,24-,25+,26+/m1/s1 |
| InChI Key | MMKMIFKDPPAMLJ-JWYZLBFDSA-N |
| Purity | 98% |
| Appearance | Powder |
| Complexity | 1010 |
| Covalently-Bonded Unit Count | 1 |
| Exact Mass | 612.13264942g/mol |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 17 |
| Monoisotopic Mass | 612.13264942g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 286Ų |
| X Log P3 | -1.5 |