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Molecule
Myricitrin
CAS: 17912-87-7 · C21H20O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17912-87-7
- Molecular Formula
- C21H20O12
- Molecular Mass
- 464.38 g/mol
Identifiers
CAS Registry Number
17912-87-7
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
DCYOADKBABEMIQ-OWMUPTOHSA-N
InChI
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
Names and Synonyms
- Myricitrin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- Synonym
- Myricitrin Synonym
- 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Myricetin 3-rhamnoside Synonym
- Myricitroside Synonym
- Myricetin 3-O-α-L-rhamnoside Synonym
- Myricitrine Synonym
- 3,3′,4′,5,5′,7-Hexahydroxyflavone, 3-rhamnoside Synonym
- Myricetin 3-O-α-L-rhamnopyranoside Synonym
- Myricetin 3-O-rhamnoside Synonym
- Myricetin 3-O-α-rhamnopyranoside Synonym
- NSC 19803 Synonym
- Myricetin-3-O-α-rhamnoside Synonym
- Myricetin 3-O-α-L-rhamnpyronoside Synonym
- Myricetin 3-O-rhamnopyranoside Synonym
- 3-O-Rhamnosylmyricetin Synonym
- Myricetin-3-O-β-rhamnopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.38 g/mol | CAS Common Chemistry |
| 464.37900000000013 g/mol | RDKit | |
| 464.379 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Myricitrin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(C)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/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N | CAS Common Chemistry |
| Melting Point | 197-199 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Myricitrin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 210.50999999999996 Ų | RDKit |
| 210.51 Ų | RDKit | |
| 206.6 Ų | chempirical lib | |
| LogP | 0.1942999999999998 | RDKit |
| 0.1943 | RDKit | |
| Molar Refractivity | 109.22740000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 464.09547607999986 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
180
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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.
External Resources
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MW = 464.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O12.
