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Molecule
Kaempferol 3-O-Glucuronide
CAS: 22688-78-4 · C21H18O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22688-78-4
- Molecular Formula
- C21H18O12
- Molecular Mass
- 462.36 g/mol
Identifiers
CAS Registry Number
22688-78-4
SMILES
O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
FNTJVYCFNVUBOL-ZUGPOPFOSA-N
InChI
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
Names and Synonyms
- Kaempferol 3-O-Glucuronide Common Name
- β-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl Synonym
- Glucopyranosiduronic acid, 5,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, β-D- Synonym
- 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosiduronic acid Synonym
- Glucuronyl-3-kaempferol Synonym
- Kaempferol 3-glucuronide Synonym
- Kaempferol 3-β-glucuronide Synonym
- Kaempferol 3-β-D-glucuronide Synonym
- Kaempferol 3-O-glucuronide Synonym
- Kaempherol 3-O-β-glucuronide Synonym
- Kaempferol 3-O-β-glucuronide Synonym
- Kaempferol 3-O-β-D-glucuronide Synonym
- Kaempferol 3-O-β-D-glucuronopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.36 g/mol | CAS Common Chemistry |
| 462.36300000000017 g/mol | RDKit | |
| 462.363 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNTJVYCFNVUBOL-ZUGPOPFOSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | Kaempferol 3-O-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 207.34999999999997 Ų | RDKit |
| 207.35 Ų | RDKit | |
| 203.44 Ų | chempirical lib | |
| LogP | -0.1521999999999999 | RDKit |
| -0.1522 | RDKit | |
| Molar Refractivity | 107.85960000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 462.07982601599986 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 = 462.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H18O12.
