CID 5487770
Basic information
- CAS
86546-87-4- Standard SMILES
O=C(O)CC(=O)Oc1c(C2[CH]C=C(O)C=C2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O- InChIKey
ULRLGMUACGKIGP-VKIKYZBHSA-N- Molecular formula
- C24H23O14
- Average molar mass
- 535.4 g/mol
- Monoisotopic mass
- 535.1087804
Names & identifiers
- Preferred name
- CID 5487770
- IUPAC
- 6-{3-[(Carboxyacetyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl}-3-hydroxycyclohexa-2,4-dien-1-yl
- English name
- apigenin 7-O-(6-O-malonylglucoside)
- Molecular formula
- C24H22O13
- Molecular weight
- 518.42
Names & synonyms
Apigenin 7-O-malonylglucosideApigenin-7-O-6''-MalonylglucosideApigenin 7-(6''-malonylglucoside)apigenin 7-O-(6-O-malonylglucoside)Apigenin 7-O-(6''-O-malonylglucoside)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
Database identifiers
- CAS
86546-87-4- PubChem CID
- 5487770
- DTXSID
DTXSID00235658
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,020
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.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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