| PDB CCD ID: | 4KE |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C16 H16 O7 |
| InChI: | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 |
| InChIKey: | GVECSFFLZYNEBO-ADMZAUMBSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.370 | O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O)C(O)=O | | OpenEye OEToolkits 1.7.6 | c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O | | OpenEye OEToolkits 1.7.6 | c1cc(ccc1/C=C/C(=O)O[C@@H]2CC(=C[C@H]([C@@H]2O)O)C(=O)O)O | | CACTVS 3.370 | O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O | | ACDLabs 12.01 | O=C(O)C2=CC(O)C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C2 |
|
| Name: | (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid |
| ZINC: | ZINC000059775434 |
umich.edu