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Molecule
Betanin
CAS: 7659-95-2 · C24H26N2O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7659-95-2
- Molecular Formula
- C24H26N2O13
- Molecular Mass
- 550.47 g/mol
Identifiers
CAS Registry Number
7659-95-2
SMILES
O=C(O)C1=N[C@H](C(=O)O)CC(C=CN2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)=C1
InChI Key
CTMLKIKAUFEMLE-FMOSSLLZSA-N
InChI
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
Names and Synonyms
- Betanin Synonym
- 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)- Synonym
- Betanin Synonym
- 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]- Synonym
- 2-Carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridylidene)ethylidene]-5-(β-D-glucopyranosyloxy)-6-hydroxyindolinium hydroxide, inner salt Synonym
- (2S)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid Synonym
- Betanidin 5-β-D-glucopyranoside Synonym
- Betanine Synonym
- Phytolaccanin Synonym
- NSC 170989 Synonym
- (15S)-Betanin Synonym
- B 0397 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.47 g/mol | CAS Common Chemistry |
| 550.4730000000003 g/mol | RDKit | |
| 550.473 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Betanin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTMLKIKAUFEMLE-FMOSSLLZSA-N | CAS Common Chemistry |
| Name | Betanin | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 247.10999999999993 Ų | RDKit |
| 247.11 Ų | RDKit | |
| 246.88 Ų | chempirical lib | |
| LogP | -1.7907999999999984 | RDKit |
| -1.7908 | RDKit | |
| Molar Refractivity | 128.44340000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 550.1434888919998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 550.47 g/mol. Edit any field — others recompute live.
