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Molecule
Luteolin 7-O-[2-(Β-D-Apiofuranosyl)-Β-D-Glucopyranoside]
CAS: 506410-53-3 · C26H28O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 506410-53-3
- Molecular Formula
- C26H28O15
- Molecular Mass
- 580.50 g/mol
Identifiers
CAS Registry Number
506410-53-3
SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChI Key
YSXNEFJASLJGTK-YRCFQSNFSA-N
InChI
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Names and Synonyms
- Luteolin 7-O-[2-(Β-D-Apiofuranosyl)-Β-D-Glucopyranoside] Synonym
- 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy- Synonym
- 7-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one Synonym
- Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside] Synonym
- Graveobioside A Synonym
- Luteolin 7-O-(2-apiosyl)glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.50 g/mol | CAS Common Chemistry |
| 580.4950000000002 g/mol | RDKit | |
| 580.495 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSXNEFJASLJGTK-YRCFQSNFSA-N | CAS Common Chemistry |
| Melting Point | 251-252 °C | CAS Common Chemistry |
| Name | Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside] | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 249.19999999999993 Ų | RDKit |
| 249.2 Ų | RDKit | |
| 245.29 Ų | chempirical lib | |
| LogP | -1.7796 | RDKit |
| Molar Refractivity | 133.9582 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 580.1428201959998 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 |
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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.
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MW = 580.50 g/mol. Edit any field — others recompute live.
