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Luteolin 7-O-Glucuronide
CAS: 29741-10-4 | C21H18O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29741-10-4
Molecular Formula:
C21H18O12
Molecular Mass:
462.36 g/mol
Names and Synonyms:
Luteolin 7-O-Glucuronide
β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl
Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl, β-D-
Flavone, 3′,4′,5,7-tetrahydroxy-, 7-β-D-glucopyranuronoside
2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
Luteolin 7-glucuronide
Luteolin-7-β-D-glucuronide
Luteolin 7-O-β-D-glucuronide
Luteolin 7-O-glucuronide
Luteolin 7-O-β-glucuronide
Luteolin 7-O-β-D-glucuronopyranoside
Cyanidenon-7-O-β-D-glucuronic acid
Luteolin 7-O-β-glucuronopyranoside
Luteolin 7-O-beta-D-glucuronide
Identifiers:
SMILES:
O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Key Properties
Melting Point
242-244 °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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.36 g/mol | CAS Common Chemistry |
| 462.3630000000001 g/mol | RDKit | |
| 462.07982601599986 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C | CAS Common Chemistry |
| Name | Luteolin 7-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 | 207.35 Ų | RDKit |
| LogP | -0.15220000000000028 | RDKit |
| Molar Refractivity | 107.8596 | RDKit |
