CEZ
Summary
| Name: | 4-O-beta-D-glucopyranosyl-D-gluconic acid |
| Synonyms: | cellobionic acid 4-O-beta-D-glucosyl-D-gluconic acid; 4-O-D-glucosyl-D-gluconic acid; 4-O-glucosyl-D-gluconic acid |
| Formula: | C12 H22 O12 |
| Formal charge: | 0 |
| Formula weight: | 358.296 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-O-beta-D-glucopyranosyl-D-gluconic acid |
| OpenEye OEToolkits | 1.9.2 | (2R,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoi c acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C(C(C(C(O)=O)O)O)C(O)CO)C1OC(CO)C(O)C(C1O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | JYTUSYBCFIZPBE-ZNLUKOTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O |
