EQV
Summary
| Name: | Loganic acid |
| Synonyms: | (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid |
| Formula: | C16 H24 O10 |
| Formal charge: | 0 |
| Formula weight: | 376.356 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxyl ic acid |
| OpenEye OEToolkits | 2.0.6 | (1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2 -yl]oxy-7-methyl-6-oxidanyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1C(CC2C(=COC(C12)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | JNNGEAWILNVFFD-CDJYTOATSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(O)=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH](O)C[CH]2[CH]1[CH](OC=C2C(O)=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O |
