![SCORZONERIC_ACID;5-(1-(2-O-HEXANOYL)-BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXY-3-[4-(4-HYDROXYPHENYL)-2-OXOBUTYL]-BENZOIC_ACID](/api/spectrum/534Rg8lq5JQ/structure.png?h=300&w=458 "SCORZONERIC_ACID;5-(1-(2-O-HEXANOYL)-BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXY-3-[4-(4-HYDROXYPHENYL)-2-OXOBUTYL]-BENZOIC_ACID")
| SpectraBase Compound ID | KwMR24gENS1 |
|---|---|
| InChI | InChI=1S/C29H36O12/c1-2-3-4-5-23(33)41-27-26(36)25(35)22(15-30)40-29(27)39-20-13-17(24(34)21(14-20)28(37)38)12-19(32)11-8-16-6-9-18(31)10-7-16/h6-7,9-10,13-14,22,25-27,29-31,34-36H,2-5,8,11-12,15H2,1H3,(H,37,38)/t22-,25-,26+,27-,29-/m1/s1 |
| InChIKey | HZXRJYJZHWLQDS-HPTKVVQYSA-N |
| Mol Weight | 576.6 g/mol |
| Molecular Formula | C29H36O12 |
| Exact Mass | 576.220677 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 534Rg8lq5JQ |
|---|---|
| Name | SCORZONERIC_ACID;5-(1-(2-O-HEXANOYL)-BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXY-3-[4-(4-HYDROXYPHENYL)-2-OXOBUTYL]-BENZOIC_ACID |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C29H36O12 |
| InChI | InChI=1S/C29H36O12/c1-2-3-4-5-23(33)41-27-26(36)25(35)22(15-30)40-29(27)39-20-13-17(24(34)21(14-20)28(37)38)12-19(32)11-8-16-6-9-18(31)10-7-16/h6-7,9-10,13-14,22,25-27,29-31,34-36H,2-5,8,11-12,15H2,1H3,(H,37,38)/t22-,25-,26+,27-,29-/m1/s1 |
| InChIKey | HZXRJYJZHWLQDS-HPTKVVQYSA-N |
| Literature Reference Author | N.TSEVEGSUREN,R.A.EDRADA,W.LIN,R.EBEL,C.TORRE,S.ORTLEPP,V.WR AY,P.PROKSCH |
| Literature Reference Citation | J.NAT.PROD.,70,962(2007) |
| Literature Reference DOI | 10.1021/np070013r |
| Molecular Weight | 576.598 g/mol |
| Sample ID | 30542 |
| Solvent | DMSO-D6 |