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Pelargonidin 3-Glucoside
CAS: 18466-51-8 | C21H21ClO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18466-51-8
Molecular Formula:
C21H21ClO10
Molecular Mass:
468.84 g/mol
Names and Synonyms:
Pelargonidin 3-Glucoside
1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1)
Callistephin
1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride
Pelargonidin 3-β-D-glucopyranoside
Pelargonidin 3-monoglucoside
Pelargonidin 3-glucoside
Pelargonidin 3-O-glucoside
Pelargonidin monoglucoside
Pelargonidin 3-β-glucoside
Pelargonidin 3-O-β-D-glucopyranoside
Callistephin chloride
3-(β-D-Glucopyranosyloxy)-4′,5,7-trihydroxyflavylium chloride
3,4′,5,7-Tetrahydroxyflavylium chloride 3-glucoside
3,4′,5,7-Tetrahydroxyflavylium chloride 3-β-D-glucopyranoside
Identifiers:
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:
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
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 | 468.84 g/mol | CAS Common Chemistry |
| 468.84200000000016 g/mol | RDKit | |
| 468.0823245519999 g/mol | RDKit | |
| 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 |
| LogP | 0.46619999999999956 | RDKit |
| Molar Refractivity | 110.47580000000002 | RDKit |
