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Kaempferol 3-O-Glucuronide
CAS: 22688-78-4 | C21H18O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22688-78-4
Molecular Formula:
C21H18O12
Molecular Mass:
462.36 g/mol
Names and Synonyms:
Kaempferol 3-O-Glucuronide
β-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl
Glucopyranosiduronic acid, 5,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, β-D-
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosiduronic acid
Glucuronyl-3-kaempferol
Kaempferol 3-glucuronide
Kaempferol 3-β-glucuronide
Kaempferol 3-β-D-glucuronide
Kaempferol 3-O-glucuronide
Kaempherol 3-O-β-glucuronide
Kaempferol 3-O-β-glucuronide
Kaempferol 3-O-β-D-glucuronide
Kaempferol 3-O-β-D-glucuronopyranoside
Identifiers:
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:
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
Key Properties
Melting Point
189-191 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.36 g/mol | CAS Common Chemistry |
| 462.36300000000017 g/mol | RDKit | |
| 462.07982601599986 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 |
| LogP | -0.1521999999999999 | RDKit |
| Molar Refractivity | 107.85960000000003 | RDKit |
