| SpectraBase Compound ID | 9f2NDz3CMqu |
|---|---|
| InChI | InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | HWGACSBPJIKSNP-KMKFZPLVSA-O |
| Mol Weight | 843.7 g/mol |
| Molecular Formula | C39H39O21 |
| Exact Mass | 843.198383 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3to2a09adWR |
|---|---|
| Name | PELARGONIDIN-3-O-(6-O-CAFFEOYL-BETA-D-GLUCOPYRANOSIDE)-5-O-(6-O-MALONYL-BETA-D-GLUCOPYRANOSIDE) |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H39O21 |
| InChI | InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | HWGACSBPJIKSNP-KMKFZPLVSA-O |
| Literature Reference Author | K.HOSOKAWA,Y.FUKUNAGA,E.FUKUSHI,J.KAWABATA |
| Literature Reference Citation | PHYTOCHEM.,40,567(1995) |
| Literature Reference DOI | 10.1016/0031-9422(95)00312-U |
| Molecular Weight | 843.726 g/mol |
| Solvent | CD3OD:TFA-D=9:1 |
| Source File Reference | UWVN3612 |