![AGERATOSIDE-A3;3-O-[O-BETA-D-XYLOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]-ZANHIC-ACID-28-O-ALPHA-L-ARABINOPYRANOSYL-(1->3)-O-(4-O-ACETYL)-ALPHA-L-RH](/api/spectrum/A9kVIZTEi4A/structure.png?h=300&w=458 "AGERATOSIDE-A3;3-O-[O-BETA-D-XYLOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]-ZANHIC-ACID-28-O-ALPHA-L-ARABINOPYRANOSYL-(1->3)-O-(4-O-ACETYL)-ALPHA-L-RH")
| SpectraBase Compound ID | LQgPZ4Q50pJ |
|---|---|
| InChI | InChI=1S/C59H92O29/c1-22-42(82-23(2)61)44(85-48-39(72)35(68)28(64)20-79-48)41(74)50(81-22)86-45-36(69)29(65)21-80-51(45)88-53(77)59-14-13-54(3,4)15-25(59)24-9-10-31-55(5)16-26(62)46(58(8,52(75)76)32(55)11-12-56(31,6)57(24,7)17-33(59)66)87-49-40(73)37(70)43(30(18-60)83-49)84-47-38(71)34(67)27(63)19-78-47/h9,22,25-51,60,62-74H,10-21H2,1-8H3,(H,75,76)/t22-,25?,26-,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-,55+,56+,57+,58-,59+/m0/s1 |
| InChIKey | VJVHXRMWEXNYIL-FJEPXAEXSA-N |
| Mol Weight | 1265.4 g/mol |
| Molecular Formula | C59H92O29 |
| Exact Mass | 1264.572427 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A9kVIZTEi4A |
|---|---|
| Name | AGERATOSIDE-A3;3-O-[O-BETA-D-XYLOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]-ZANHIC-ACID-28-O-ALPHA-L-ARABINOPYRANOSYL-(1->3)-O-(4-O-ACETYL)-ALPHA-L-RH |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C59H92O29 |
| InChI | InChI=1S/C59H92O29/c1-22-42(82-23(2)61)44(85-48-39(72)35(68)28(64)20-79-48)41(74)50(81-22)86-45-36(69)29(65)21-80-51(45)88-53(77)59-14-13-54(3,4)15-25(59)24-9-10-31-55(5)16-26(62)46(58(8,52(75)76)32(55)11-12-56(31,6)57(24,7)17-33(59)66)87-49-40(73)37(70)43(30(18-60)83-49)84-47-38(71)34(67)27(63)19-78-47/h9,22,25-51,60,62-74H,10-21H2,1-8H3,(H,75,76)/t22-,25?,26-,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-,55+,56+,57+,58-,59+/m0/s1 |
| InChIKey | VJVHXRMWEXNYIL-FJEPXAEXSA-N |
| Literature Reference Author | K.SAKAI,T.NAGAO,H.OKABE |
| Literature Reference Citation | PHYTOCHEM.,51,309(1999) |
| Literature Reference DOI | 10.1016/S0031-9422(98)00766-3 |
| Molecular Weight | 1265.362 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWUC280 |