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Ethanone, 1-[2-( .beta.-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-, 5ac derivative

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Ethanone, 1-[2-( .beta.-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-, 5ac derivative
SpectraBase Compound ID 5pIbRPMTMwD
InChI InChI=1S/C25H30O13/c1-11-8-18(33-14(4)28)9-19(21(11)12(2)26)37-25-24(36-17(7)31)23(35-16(6)30)22(34-15(5)29)20(38-25)10-32-13(3)27/h8-9,20,22-25H,10H2,1-7H3/t20-,22-,23+,24-,25-/m1/s1
InChIKey CDNXWOWAISTIGC-PRDVQWLOSA-N
Mol Weight 538.5 g/mol
Molecular Formula C25H30O13
Exact Mass 538.168641 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6CiaHHiYSCW
Name Ethanone, 1-[2-( .beta.-D-glucopyranosyloxy)-4-hydroxy-6-methylphenyl]-, 5ac derivative
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 538.168641013 u
Formula C25H30O13
InChI InChI=1S/C25H30O13/c1-11-8-18(33-14(4)28)9-19(21(11)12(2)26)37-25-24(36-17(7)31)23(35-16(6)30)22(34-15(5)29)20(38-25)10-32-13(3)27/h8-9,20,22-25H,10H2,1-7H3/t20-,22-,23+,24-,25-/m1/s1
InChIKey CDNXWOWAISTIGC-PRDVQWLOSA-N
Molecular Weight 538.502 g/mol
SMILES C(C)(C1=C(C=C(C=C1C)OC(=O)C)O[C@]1([C@](OC(=O)C)([C@@](OC(=O)C)([C@](OC(=O)C)([C@](O1)(COC(=O)C)[H])[H])[H])[H])[H])=O