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Molecule
Apigenin 7-O-Glucuronide
CAS: 29741-09-1 · C21H18O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29741-09-1
- Molecular Formula
- C21H18O11
- Molecular Mass
- 446.36 g/mol
Identifiers
CAS Registry Number
29741-09-1
SMILES
O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
JBFOLLJCGUCDQP-ZFORQUDYSA-N
InChI
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Names and Synonyms
- Apigenin 7-O-Glucuronide Synonym
- β-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl Synonym
- Glucopyranosiduronic acid, 5-hydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, β-D- Synonym
- 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid Synonym
- Apigenin 7-glucuronide Synonym
- Apigenin 7-O-glucuronide Synonym
- Apigenin 7-β-glucuronide Synonym
- Apigenin 7-O-β-D-glucuronide Synonym
- Apigenin 7-O-β-glucuronide Synonym
- Apigenin 7-O-β-D-glucuronopyranoside Synonym
- Scutellarin A Synonym
- Apigenin-7-O-β-D glucuronoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.36 g/mol | CAS Common Chemistry |
| 446.3640000000001 g/mol | RDKit | |
| 446.364 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBFOLLJCGUCDQP-ZFORQUDYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Apigenin 7-O-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 187.11999999999998 Ų | RDKit |
| 187.12 Ų | RDKit | |
| 183.21 Ų | chempirical lib | |
| LogP | 0.14219999999999955 | RDKit |
| 0.1422 | RDKit | |
| Molar Refractivity | 106.19480000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 446.0849113959999 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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40
20
0 ppm
| 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.
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MW = 446.36 g/mol. Edit any field — others recompute live.
