| PDB CCD ID: | RB3 |
| Number of entries in BioLiP: | 3 |
| Chemical formula: | C13 H22 O7 |
| InChI: | InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1 |
| InChIKey: | WGAHBMKAEWUQKL-OPRDCNLKSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O | | ACDLabs 10.04 | O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C | | CACTVS 3.341 | COC(=O)C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O | | CACTVS 3.341 | COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O | | OpenEye OEToolkits 1.5.0 | C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O |
|
| Name: | (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE;
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE |
| DrugBank: | DB04773 |
| ZINC: | ZINC000058638370 |
umich.edu