Z9L
Summary
| Name: | methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside |
| Formula: | C7 H14 O15 S3 |
| Formal charge: | 0 |
| Formula weight: | 434.372 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4S,5R,6S)-6-methoxy-3-oxidanyl-4,5-disulfooxy-oxan-2-yl]methyl hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OCC1OC(OC)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C7H14O15S3/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11/h3-8H,2H2,1H3,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3-,4-,5+,6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | KOFWJYYHIXJXAE-ZFYZTMLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O |
