Apigenin 7-(6''-malonylglucoside)
Basic information
- CAS
86546-87-4- Standard SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
JXWAQRJFONLTSI-ASDZUOGYSA-N- Molecular formula
- C24H22O13
- Average molar mass
- 518.4 g/mol
- Monoisotopic mass
- 518.10604075
Overview
Apigenin 7-O-(6-malonyl-beta-D-glucoside) is a glycoside and a member of flavonoids.
Names & identifiers
- Preferred name
- Apigenin 7-(6''-malonylglucoside)
- IUPAC
- 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
- English name
- apigenin 7-O-(6-O-malonylglucoside)
- Molecular formula
- C24H22O13
- Molecular weight
- 518.42
Names & synonyms
Apigenin 7-(6''-malonylglucoside)3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidRefChem:10771313-oxo-3-(((3S,4S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidApigenin 7-O-malonylglucoside86546-87-4Apigenin 7-O-(6-O-malonylglucoside)AOF5Z3UWMWApigenin 7-O-(6''-O-malonylglucoside)Apigenin 7-O-(6-malonyl-beta-D-glucoside)C10020
Show more names
apigenin 7-O-(6〃-O-malonyl)-β-D-glucosideApigenin 7-O-(6""-O-malonyl)-β-D-glucosideApigenin 7-O-(6’’-malonyl)-β-D-glucopyranoside4H-1-Benzopyran-4-one, 7-[[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-(Carboxyacetyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 882
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Boiling point
- 880.2 · 880.2±65.0 °C(Predicted)
- Density
- 1.654 · 1.654±0.06 g/cm3(Predicted)
- pka
- 2.7 · 2.70±0.32(Predicted)
- form
- Solid
- color
- White to off-white
- InChIKey
- ULRLGMUACGKIGP-VKIKYZBHSA-N
- FDA UNII
- 5 Z3UWMW · AOF5Z3UWMW
Chemistry & industry
Applications
UsesApigenin 7-O-malonylglucoside is found in chrysanthemum flowers[1].
Additional notes
DefinitionChEBI: Apigenin 7-O-(6-malonyl-beta-D-glucoside) is a member of flavonoids and a glycoside.
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