46D
Summary
| Name: | (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID) |
| Synonyms: | 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1-> 4)-BETA-D-GLUCURONIC ACID |
| Formula: | C15 H22 O14 |
| Formal charge: | 0 |
| Formula weight: | 426.327 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-O-{4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranosyl}-beta-D-glucopyranuronic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,4aR,6S,7S,8R,8aS)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxy-oxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C3OC(O)C(O)C(O)C3OC1OC2COC(OC2C(O)C1O)(C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O |
| SMILES | CACTVS | 3.341 | C[C]1(OC[CH]2O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C(O)=O)[CH](O)[CH](O)[CH]2O1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(OCC2C(O1)C(C(C(O2)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | GZJXZKGVHLWBOW-AISSFXTFSA-N |
