JEM
Summary
| Name: | 7-O-phosphono-D-glycero-D-gluco-heptonic acid |
| Formula: | C7 H15 O11 P |
| Formal charge: | 0 |
| Formula weight: | 306.161 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-O-phosphono-D-glycero-D-gluco-heptonic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},4~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)-7-phosphonooxy-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C(O)C(C(C(C(=O)O)O)O)O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H15O11P/c8-2(1-18-19(15,16)17)3(9)4(10)5(11)6(12)7(13)14/h2-6,8-12H,1H2,(H,13,14)(H2,15,16,17)/t2-,3-,4-,5+,6-/m1/s1 |
| InChIKey | InChI | 1.03 | XGLOKNNTTZAQCG-DGPNFKTASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C([C@H]([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C(C(C(C(C(C(=O)O)O)O)O)O)O)OP(=O)(O)O |
