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Molecule
Myricetin 3-O-Galactoside
CAS: 15648-86-9 · C21H20O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15648-86-9
- Molecular Formula
- C21H20O13
- Molecular Mass
- 480.38 g/mol
Identifiers
CAS Registry Number
15648-86-9
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
FOHXFLPXBUAOJM-MGMURXEASA-N
InChI
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
Names and Synonyms
- Myricetin 3-O-Galactoside Synonym
- 4H-1-Benzopyran-4-one, 3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- Synonym
- Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, 3-β-D-galactopyranoside Synonym
- Galactopyranoside, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-3-yl, β-D- Synonym
- 3-(β-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Myricetin 3-β-D-galactoside Synonym
- Myricetin 3-galactoside Synonym
- Myricetin 3-O-β-D-galactoside Synonym
- Myricetin 3-O-β-D-galactopyranoside Synonym
- Myricetin 3-O-galactoside Synonym
- 3,3′,4′,5,5′,7-Hexahydroxyflavone 3-β-D-galactopyranoside Synonym
- Myricetin 3-O-β-galactopyranoside Synonym
- Myricetin 3-O-galactopyranoside Synonym
- Gmelinoside I Synonym
- Gmelinoside I (Limonium gmelinii) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.38 g/mol | CAS Common Chemistry |
| 480.37800000000027 g/mol | RDKit | |
| 480.378 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FOHXFLPXBUAOJM-MGMURXEASA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | Myricetin 3-O-galactoside | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 230.73999999999995 Ų | RDKit |
| 230.74 Ų | RDKit | |
| 226.83 Ų | chempirical lib | |
| LogP | -0.8332999999999997 | RDKit |
| -0.8333 | RDKit | |
| Molar Refractivity | 110.63919999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 480.0903906999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 480.38 g/mol. Edit any field — others recompute live.
