| 2D Structure | |
| CID | 44559108 |
| Target | / |
| IUPAC Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| InChI | InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14?,15?,16-,18-,19+,20-,21-/m1/s1 |
| InChI Key | ZTMPDTJBTNGZJH-CBUJGKTRSA-N |
| Canonical SMILES | C1CCC(C(C1)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC=C(C=C3)O |
| Isomeric SMILES | C1CCC(C(C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O |
| Molecular Formula | C21H28O9 |
| Molecular Weight | 424.4 |
| synonyms | ['Purpurein', 'CHEMBL517169', 'CHEBI:137985', 'NCGC00384773-01', 'NCGC00384773-01_C21H28O9_2-Hydroxycyclohexyl 2-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside'] |
From Pubchem