| SpectraBase Compound ID | 53zinoWo10y |
|---|---|
| InChI | InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47?,48?,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 |
| InChIKey | NVSLBOBPSCMMSO-OZMDVKNFSA-N |
| Mol Weight | 1205.4 g/mol |
| Molecular Formula | C59H96O25 |
| Exact Mass | 1204.624069 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5yVkSxYrjw9 |
|---|---|
| Name | Hederacoside B |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C59H96O25 |
| InChI | InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47?,48?,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 |
| InChIKey | NVSLBOBPSCMMSO-OZMDVKNFSA-N |
| Molecular Weight | 1205.392 g/mol |
| SMILES | O[C@]1([C@@]([C@](O[C@]([C@@]1(O)[H])(OC([C@@]12CC[C@@]3(C([C@@]1(CC(C)(C)CC2)[H])=CC[C@@]1([C@]2(CC[C@@](C([C@@]2(CC[C@@]31C)[H])(C)C)(O[C@]1(C(O[C@]2([C@@]([C@](O)([C@]([C@@](O2)(C)[H])(O)[H])[H])(O)[H])[H])[C@@](O)([C@](CO1)(O)[H])[H])[H])[H])C)[H])C)=O)[H])(COC1[C@@]([C@@](O)([C@@]([C@](O1)(CO)[H])(O[C@]1([C@@]([C@](O)([C@]([C@@](O1)(C)[H])(O)[H])[H])(O)[H])[H])[H])[H])(O)[H])[H])(O)[H])[H] |
| SPLASH | splash10-0f79-0381963000-3afbbe30e784b0963369 |
| Source of Spectrum | KO-14-191-3 |
| Synonyms | (2S,3R,4S,5S,6R)-6-({[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3-O-.alpha.-L-rhamnopyranosyl-(1->2)-.alpha.-L-arabinopyranosyl-oleanolic acid-28-O-.alpha.-L-rhamnopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-.beta.-D-glucupyranoside |
| Wiley ID | 1418718 |