Malonylapiin
3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Also Known As: Malonylapiin|6''-Malonylapiin|J2.433.390F|7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]|2 -D-Apiofuranosyl-6 -O-malonylcosmosiin|3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid|Apigenin 7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]|3-(((2R,3S,4S,5R,6S)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,4-dihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)-3-oxopropanoic acid|3-(((2R,3S,4S,5R,6S)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy-3,4-dihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl)oxy-tetrahydropyran-2-yl)methoxy)-3-oxo-propanoic acid|3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid|3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid|4 ,5-Dihydroxy-7-[6-O-(3-hydroxy-1,3-dioxopropyl)-2-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy]flavone|5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranoside|7-[[2-O-D-Apio-beta-D-furanosyl-6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
| Molecular Formula | C29H30O17 |
|---|---|
| Molecular Weight | 650.1483 g/mol |
| LogP | -1.4596 |
| Topological Polar Surface Area | 272.34 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Exact Mass | 650.1483 |
| Monoisotopic Mass | 650.1483 |
| Heavy Atoms | 46 |
| Complexity | 1637.1934 |
Chemical Identifiers
| CAS Number | 60478-75-3 |
|---|---|
| SMILES | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O |
Product Overview
Malonylapiin (CAS 60478-75-3), with molecular formula C29H30O17 and molecular weight 650.1483 g/mol. IUPAC: 3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.