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Marrubiaside

View entire compound with spectra: 1 MS (GC)

Marrubiaside
SpectraBase Compound ID Cl3EVZuvhrn
InChI InChI=1S/C26H38O9/c1-14-7-9-26(3)16(23(32)35-24-22(31)21(30)20(29)17(12-27)34-24)5-4-6-18(26)25(14,2)10-8-15-11-19(28)33-13-15/h5,11,14,17-18,20-22,24,27,29-31H,4,6-10,12-13H2,1-3H3/t14-,17-,18-,20-,21+,22-,24-,25+,26-/m1/s1
InChIKey PWVZAHFTBUBKNG-DLEQXZMBSA-N
Mol Weight 494.6 g/mol
Molecular Formula C26H38O9
Exact Mass 494.251583 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7v5w4IzUmfI
Name Marrubiaside
Alternate Name(s) (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H38O9
InChI InChI=1S/C26H38O9/c1-14-7-9-26(3)16(23(32)35-24-22(31)21(30)20(29)17(12-27)34-24)5-4-6-18(26)25(14,2)10-8-15-11-19(28)33-13-15/h5,11,14,17-18,20-22,24,27,29-31H,4,6-10,12-13H2,1-3H3/t14-,17-,18-,20-,21+,22-,24-,25+,26-/m1/s1
InChIKey PWVZAHFTBUBKNG-DLEQXZMBSA-N
Molecular Weight 494.581 g/mol
SMILES OC[C@]1(O[C@@]([C@@]([C@]([C@@]1(O)[H])(O)[H])(O)[H])(OC(C1=CCC[C@@]2([C@]([C@@](CC[C@]12C)(C)[H])(CCC1=CC(=O)OC1)C)[H])=O)[H])[H]
SPLASH splash10-01ot-0193000000-c95fce07d3f379aefe61
Source of Spectrum K-106-2938-1
Wiley ID 1793554