Basic information
- CAS
82043-11-6- Standard SMILES
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c12- InChIKey
CSNXTSWTBUEIJB-HUHOYXIXSA-N- Molecular formula
- C27H30O15
- Average molar mass
- 594.5 g/mol
- Monoisotopic mass
- 594.15847025
Overview
from roots of Stellaria dichotoma; structure given in first source
Names & identifiers
- Preferred name
- Apigenin 6,8-digalactoside
- IUPAC
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
- English name
- apigenin 6,8-digalactoside
- Molecular formula
- C27H30O15
- Molecular weight
- 594.52
Names & synonyms
Apigenin 6,8-digalactoside5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one82043-11-64H-1-Benzopyran-4-one, 6,8-di-beta-D-galactopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis((2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-oneRefChem:1134006,8-Di-C-galactopyranosylapigenin6,8-Di-C-galactopyranosyl-apigeninLMPK121102224H-1-Benzopyran-4-one, 6,8-di-β-D-galactopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-
Database identifiers
- CAS
82043-11-6- PubChem CID
- 133809
- Nikkaji
- J2.401.475D
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 267 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 5
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 987
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Boiling point
- 974.7 · 974.7±65.0 °C(Predicted)
- Density
- 1.758 · 1.758±0.06 g/cm3(Predicted)
- pka
- 5.68 · 5.68±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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