HLA
Summary
| Name: | 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol |
| Formula: | C9 H14 O7 |
| Formal charge: | 0 |
| Formula weight: | 234.203 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol |
| OpenEye OEToolkits | 2.0.6 | (2~{R},4~{a}~{R},7~{S},8~{R},8~{a}~{R})-2-methyl-7,8-bis(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C12OC(C)(C(=O)O)OCC1OCC(C2O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H14O7/c1-9(8(12)13)15-3-5-7(16-9)6(11)4(10)2-14-5/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,9+/m0/s1 |
| InChIKey | InChI | 1.03 | GZIKYMYHVAOMHR-SDBNBOCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O |
| SMILES | CACTVS | 3.385 | C[C]1(OC[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](CO2)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(OCC2C(O1)C(C(CO2)O)O)C(=O)O |
