![PITHELUCOSIDE_B;21-O-[6-S-HYDROXY-2-E-HYDROXYMETHYL-6-METHYL-2,7-OCTADIENOYL]-3-O-BETA-D-XYLOPYRANOSYL-(1->2)-BETA-D-FUCOPYRANOSYL-(1->](/api/spectrum/5EvRSneyOhX/structure.png?h=300&w=458 "PITHELUCOSIDE_B;21-O-[6-S-HYDROXY-2-E-HYDROXYMETHYL-6-METHYL-2,7-OCTADIENOYL]-3-O-BETA-D-XYLOPYRANOSYL-(1->2)-BETA-D-FUCOPYRANOSYL-(1->")
| SpectraBase Compound ID | BCZ0UITUKCR |
|---|---|
| InChI | InChI=1S/C80H128O39/c1-12-76(8,104)19-13-14-33(25-81)65(102)113-45-24-80(73(103)119-72-64(55(96)49(90)38(27-83)111-72)118-70-60(101)62(116-69-59(100)52(93)48(89)37(26-82)109-69)61(32(3)108-70)115-68-57(98)50(91)39(28-84)110-68)35(22-74(45,4)5)34-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(34,11)23-43(80)86)114-67-58(99)53(94)51(92)40(112-67)30-106-71-63(54(95)46(87)31(2)107-71)117-66-56(97)47(88)36(85)29-105-66/h12,14-15,31-32,35-64,66-72,81-101,104H,1,13,16-30H2,2-11H3/b33-14+/t31-,32-,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60+,61-,62-,63-,64+,66+,67+,68-,69-,70-,71-,72-,76+,77+,78-,79-,80-/m1/s1 |
| InChIKey | XWOLPEBCTZRWEQ-RMXTYFAJSA-N |
| Mol Weight | 1713.9 g/mol |
| Molecular Formula | C80H128O39 |
| Exact Mass | 1712.803274 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5EvRSneyOhX |
|---|---|
| Name | PITHELUCOSIDE_B;21-O-[6-S-HYDROXY-2-E-HYDROXYMETHYL-6-METHYL-2,7-OCTADIENOYL]-3-O-BETA-D-XYLOPYRANOSYL-(1->2)-BETA-D-FUCOPYRANOSYL-(1-> |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C80H128O39 |
| InChI | InChI=1S/C80H128O39/c1-12-76(8,104)19-13-14-33(25-81)65(102)113-45-24-80(73(103)119-72-64(55(96)49(90)38(27-83)111-72)118-70-60(101)62(116-69-59(100)52(93)48(89)37(26-82)109-69)61(32(3)108-70)115-68-57(98)50(91)39(28-84)110-68)35(22-74(45,4)5)34-15-16-42-77(9)20-18-44(75(6,7)41(77)17-21-78(42,10)79(34,11)23-43(80)86)114-67-58(99)53(94)51(92)40(112-67)30-106-71-63(54(95)46(87)31(2)107-71)117-66-56(97)47(88)36(85)29-105-66/h12,14-15,31-32,35-64,66-72,81-101,104H,1,13,16-30H2,2-11H3/b33-14+/t31-,32-,35+,36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60+,61-,62-,63-,64+,66+,67+,68-,69-,70-,71-,72-,76+,77+,78-,79-,80-/m1/s1 |
| InChIKey | XWOLPEBCTZRWEQ-RMXTYFAJSA-N |
| Literature Reference Author | S.G.MA,Y.C.HU,S.S.YU,Y.ZHANG,X.G.CHEN,J.LIU,Y.X.LIU |
| Literature Reference Citation | J.NAT.PROD.,71,41(2008) |
| Literature Reference DOI | 10.1021/np0703794 |
| Molecular Weight | 1713.873 g/mol |
| Sample ID | 27101 |
| Solvent | C5D5N |