Obsolete: TGU
Summary
| Name: | TRIGALACTURONIC ACID |
| Formula: | C18 H26 O19 |
| Formal charge: | 0 |
| Formula weight: | 546.388 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | beta-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid |
| OpenEye OEToolkits | 1.7.6 | (2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(C(C(C(=O)O)O1)OC2C(C(C(C(C(O)=O)O2)OC3C(C(C(C(C(O)=O)O3)O)O)O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | LCLHHZYHLXDRQG-ZZHDOSMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1O[CH]([CH](O[CH]2O[CH]([CH](O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O)=O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O |
