Back to Search
Molecule
Miquelianin
CAS: 22688-79-5 · C21H18O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22688-79-5
- Molecular Formula
- C21H18O13
- Molecular Mass
- 478.36 g/mol
Identifiers
CAS Registry Number
22688-79-5
SMILES
O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
DUBCCGAQYVUYEU-ZUGPOPFOSA-N
InChI
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Names and Synonyms
- Miquelianin Common Name
- β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl Synonym
- Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl, β-D- Synonym
- Miquelianin Synonym
- 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosiduronic acid Synonym
- Quercetin 3-glucuronide Synonym
- Querciturone Synonym
- Quercetin 3-β-glucuronide Synonym
- Quercetin 3-β-D-glucuronide Synonym
- Quercetin 3-O-β-D-glucuronopyranoside Synonym
- Quercetin 3-O-β-D-glucuronide Synonym
- Quercituron Synonym
- Quercetin 3-O-glucuronide Synonym
- Quercetin-3-O-β-glucuronide Synonym
- Mikwelianin Synonym
- Quercetin 3-β-D-glucuronopyranoside Synonym
- Quercetin 3-O-β-D-glucopyranosiduronic acid Synonym
- Q3GA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.36 g/mol | CAS Common Chemistry |
| 478.3620000000002 g/mol | RDKit | |
| 478.362 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Miquelianin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DUBCCGAQYVUYEU-ZUGPOPFOSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | Quercetin 3-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 227.57999999999996 Ų | RDKit |
| 227.58 Ų | RDKit | |
| 223.67 Ų | chempirical lib | |
| LogP | -0.44659999999999994 | RDKit |
| -0.4466 | RDKit | |
| Molar Refractivity | 109.52440000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 478.07474063599983 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 478.36 g/mol. Edit any field — others recompute live.
