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Sodium Α-Glucoheptonate
CAS: 13007-85-7 | C7H14NaO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13007-85-7
Molecular Formula:
C7H14NaO8
Molecular Mass:
249.17 g/mol
Names and Synonyms:
Sodium Α-Glucoheptonate
D-glycero-D-gulo-Heptonic acid, sodium salt (1:1)
D-glycero-D-gulo-Heptonic acid, monosodium salt
Sodium D-glycero-D-guloheptanoate
Sodium α-glucoheptonate
Seqlene 190
Gluceptate sodium
Identifiers:
SMILES:
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Na]
InChI:
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/t2-,3-,4+,5-,6-;/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 | 249.17 g/mol | CAS Common Chemistry |
| 249.17100000000002 g/mol | RDKit | |
| 249.05863668799998 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(O)C(O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/t2-,3-,4+,5-,6-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PZZCCEDMNRJSOC-WYRLRVFGSA-N | CAS Common Chemistry |
| Name | Sodium α-glucoheptonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 158.68 Ų | RDKit |
| LogP | -4.512999999999996 | RDKit |
| Molar Refractivity | 50.50960000000003 | RDKit |
