| SpectraBase Compound ID | 30aPfeswOLY |
|---|---|
| InChI | InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3 |
| InChIKey | LGEROVMQYFTBDI-UHFFFAOYSA-N |
| Mol Weight | 482.53 g/mol |
| Molecular Formula | C27H30O8 |
| Exact Mass | 482.194068 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | B2SWk31ELWi |
|---|---|
| Name | Daphnetoxin |
| CAS Registry Number | 28164-88-7 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H30O8 |
| InChI | InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3 |
| InChIKey | LGEROVMQYFTBDI-UHFFFAOYSA-N |
| Molecular Weight | 482.529 g/mol |
| SMILES | OC12C(C(=CC1C13C(CC4(C(C3C3C(CO)(C2O)O3)OC(O1)(c1ccccc1)O4)C(=C)C)C)C)=O |
| SPLASH | splash10-0ce9-0595300000-de89127892ffbaf3bafe |
| Source of Spectrum | W5-1989-38126-27410 |
| Synonyms | 6H-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)- Orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3aH)-one |
| Wiley ID | 1395626 |