Details of Barbatoside B
| IUPAC | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(Z)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Canonical Smiles | CC(CC(=O)O)(CC(=O)OC/C=CC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC |
| Inchi | PQBVRHUINJXVQC-LKCUEOFISA-N |
| PubChem ID | 101718163 |
| Smiles | COc1ccc(/C=C/C(=O)O[C@H]2[C@H](OC(C)(CC(=O)O)CC(=O)OC/C=Cc3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 |
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| Class | Cinnamic acids and derivatives |
| Super Class | Phenylpropanoids (C6-C3) |
| Pathways | Shikimates and Phenylpropanoids |