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Molecule
Pelargonidin 3-Glucoside
CAS: 18466-51-8 · C21H21ClO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18466-51-8
- Molecular Formula
- C21H21ClO10
- Molecular Mass
- 468.84 g/mol
Identifiers
CAS Registry Number
18466-51-8
SMILES
Cl.[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChI Key
CAHGSEFWVUVGGL-UBNZBFALSA-N
InChI
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1
Names and Synonyms
- Pelargonidin 3-Glucoside Common Name
- 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1) Synonym
- Callistephin Synonym
- 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride Synonym
- Pelargonidin 3-β-D-glucopyranoside Synonym
- Pelargonidin 3-monoglucoside Synonym
- Pelargonidin 3-glucoside Synonym
- Pelargonidin 3-O-glucoside Synonym
- Pelargonidin monoglucoside Synonym
- Pelargonidin 3-β-glucoside Synonym
- Pelargonidin 3-O-β-D-glucopyranoside Synonym
- Callistephin chloride Synonym
- 3-(β-D-Glucopyranosyloxy)-4′,5,7-trihydroxyflavylium chloride Synonym
- 3,4′,5,7-Tetrahydroxyflavylium chloride 3-glucoside Synonym
- 3,4′,5,7-Tetrahydroxyflavylium chloride 3-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.84 g/mol | CAS Common Chemistry |
| 468.84200000000016 g/mol | RDKit | |
| 468.842 g/mol | RDKit | |
| 468.839 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(O)C3C=C2OC4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAHGSEFWVUVGGL-UBNZBFALSA-N | CAS Common Chemistry |
| Name | Pelargonidin 3-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 174.2 Ų | RDKit |
| 158.3 Ų | chempirical lib | |
| LogP | 0.46619999999999956 | RDKit |
| 0.4662 | RDKit | |
| Molar Refractivity | 110.47580000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 468.0823245519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 468.84 g/mol. Edit any field — others recompute live.
