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Betanin
CAS: 7659-95-2 | C24H26N2O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7659-95-2
Molecular Formula:
C24H26N2O13
Molecular Mass:
550.47 g/mol
Names and Synonyms:
Betanin
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)-
Betanin
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*)]-
2-Carboxy-1-[2-(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridylidene)ethylidene]-5-(β-D-glucopyranosyloxy)-6-hydroxyindolinium hydroxide, inner salt
(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
Betanidin 5-β-D-glucopyranoside
Betanine
Phytolaccanin
NSC 170989
(15S)-Betanin
B 0397
Identifiers:
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:
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
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 | 550.47 g/mol | CAS Common Chemistry |
| 550.4730000000003 g/mol | RDKit | |
| 550.1434888919998 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 |
| LogP | -1.7907999999999984 | RDKit |
| Molar Refractivity | 128.44340000000005 | RDKit |
