IN1
Summary
| Name: | 4-(beta-D-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate |
| Synonyms: | PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-METHYLPROPYL ESTER 4-(beta-D-glucosyloxy)-2,2-dihydroxybutyl propanoate; 4-(D-glucosyloxy)-2,2-dihydroxybutyl propanoate; 4-(glucosyloxy)-2,2-dihydroxybutyl propanoate |
| Formula: | C13 H24 O10 |
| Formal charge: | 0 |
| Formula weight: | 340.324 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(beta-D-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate |
| OpenEye OEToolkits | 1.5.0 | [2,2-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-butyl] propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(O)(O)CCOC1OC(C(O)C(O)C1O)CO)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(=O)OCC(O)(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.341 | CCC(=O)OCC(O)(O)CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(=O)OCC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(=O)OCC(CCOC1C(C(C(C(O1)CO)O)O)O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H24O10/c1-2-8(15)22-6-13(19,20)3-4-21-12-11(18)10(17)9(16)7(5-14)23-12/h7,9-12,14,16-20H,2-6H2,1H3/t7-,9-,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | LNJDDDXXDSOXEJ-DVYMNCLGSA-N |
