| SpectraBase Compound ID | 4MqRmBH3m7 |
|---|---|
| InChI | InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | SVWGZAOFZPHNJL-KMKFZPLVSA-O |
| Mol Weight | 827.7 g/mol |
| Molecular Formula | C39H39O20 |
| Exact Mass | 827.203469 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IxlKRMEPKZs |
|---|---|
| Name | PELARGONIDIN_3-O-(6-O-TRANS-PARA-COUMARYL-BETA-D-GLUCOSIDE)-5-O-(4-O-MALONYL-BETA-D-GLUCOSIDE) |
| Compound Number | 8 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H39O20 |
| InChI | InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | SVWGZAOFZPHNJL-KMKFZPLVSA-O |
| Literature Reference Author | K.HOSOKAWA,Y.FUKUNAGA,E.FUKUSHI,J.KAWABATA |
| Literature Reference Citation | PHYTOCHEM.,39,1437(1995) |
| Literature Reference DOI | 10.1016/0031-9422(95)00140-3 |
| Molecular Weight | 827.727 g/mol |
| Solvent | CD3OD:TFA-D=9:1 |
| Source File Reference | UWMZ7866 |