| PDB CCD ID: | ROA |
| Number of entries in BioLiP: | 9 |
| Chemical formula: | C18 H16 O8 |
| InChI: | InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 |
| InChIKey: | DOUMFZQKYFQNTF-WUTVXBCWSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2 | | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O | | CACTVS 3.385 | OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 | | CACTVS 3.385 | OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2 | | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O |
|
| Name: | (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
Rosmarinic acid |
| ChEMBL: | CHEMBL324842 |
| DrugBank: | DB16865 |
| ZINC: | ZINC000000899870 |
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