| SpectraBase Compound ID | 3LSK8hrzzuy |
|---|---|
| InChI | InChI=1S/C22H26O12/c23-7-15-17(27)18(28)19(29)22(33-15)34-21-16-10(6-13(25)11(16)3-4-31-21)8-32-20(30)9-1-2-12(24)14(26)5-9/h1-6,11,13,15-19,21-29H,7-8H2/t11-,13+,15+,16+,17-,18-,19+,21-,22-/m0/s1 |
| InChIKey | LNWDBCZJPZTNQI-QGPCSWCTSA-N |
| Mol Weight | 482.44 g/mol |
| Molecular Formula | C22H26O12 |
| Exact Mass | 482.142426 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5uU8RSHiyYj |
|---|---|
| Name | Buddlejoside B |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H26O12 |
| InChI | InChI=1S/C22H26O12/c23-7-15-17(27)18(28)19(29)22(33-15)34-21-16-10(6-13(25)11(16)3-4-31-21)8-32-20(30)9-1-2-12(24)14(26)5-9/h1-6,11,13,15-19,21-29H,7-8H2/t11-,13+,15+,16+,17-,18-,19+,21-,22-/m0/s1 |
| InChIKey | LNWDBCZJPZTNQI-QGPCSWCTSA-N |
| Molecular Weight | 482.438 g/mol |
| SMILES | O[C@@]1([C@]([C@](O[C@]2([C@@]3(C(COC(c4ccc(c(c4)O)O)=O)=C[C@]([C@@]3(C=CO2)[H])(O)[H])[H])[H])(O[C@@]([C@@]1(O)[H])(CO)[H])[H])(O)[H])[H] |
| SPLASH | splash10-000i-1900000000-cd8de18cf2607dfbef31 |
| Source of Spectrum | O1-63-1880-2 |
| Synonyms | 3,4-Dihydroxybenzoic acid [(1S,4aR,5S,7aS)-5-hydroxy-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl ester [(1S,4aR,5S,7aS)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3,4-dihydroxybenzoate [(1S,4aR,5S,7aS)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3,4-dihydroxybenzoate [(1S,4aR,5S,7aS)-1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 3,4-bis(oxidanyl)benzoate |
| Wiley ID | 1592807 |