| SpectraBase Spectrum ID |
He5VSLkGC00 |
| Name |
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(5-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, [11.beta.,12.alpha.,15.beta.(E)]- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
564.220676587 u |
| Formula |
C28H36O12 |
| InChI |
InChI=1S/C28H36O12/c1-11(12(2)9-29)6-17(31)40-20-22-27-10-38-28(22,25(36)37-5)23(34)19(33)21(27)26(4)8-15(30)18(32)13(3)14(26)7-16(27)39-24(20)35/h6,12,14,16,19-23,29,32-34H,7-10H2,1-5H3/b11-6+/t12?,14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 |
| InChIKey |
WIFFRCHCBNUDBV-GOPQIHQISA-N |
| Molecular Weight |
564.584 g/mol |
| SMILES |
[C@@]12([C@]3([C@@]4([C@](OC([C@@]3(OC(\C=C\(C(CO)C)C)=O)[H])=O)(C[C@@]3([C@@]([C@]4([C@]([C@@]1(O)[H])(O)[H])[H])(CC(=O)C(=C3C)O)C)[H])[H])CO2)[H])C(=O)OC |
![Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(5-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, [11.beta.,12.alpha.,15.beta.(E)]-](/api/spectrum/He5VSLkGC00/structure.png?h=300&w=458 "Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(5-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, [11.beta.,12.alpha.,15.beta.(E)]-")
