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Marrubiagenin methyl ester
SpectraBase Compound ID 3yvFfyH5YAW
InChI InChI=1S/C21H30O4/c1-14-8-10-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)11-9-15-12-18(22)25-13-15/h6,12,14,17H,5,7-11,13H2,1-4H3/t14-,17-,20+,21-/m1/s1
InChIKey ZAOFNJDVAJQRBK-DETPAEQWSA-N
Mol Weight 346.47 g/mol
Molecular Formula C21H30O4
Exact Mass 346.214409 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9Q0ENllH7RP
Name Marrubiagenin methyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-14-8-10-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)11-9-15-12-18(22)25-13-15/h6,12,14,17H,5,7-11,13H2,1-4H3/t14-,17-,20+,21-/m1/s1
InChIKey ZAOFNJDVAJQRBK-DETPAEQWSA-N
Literature Reference DOI 10.1002/cber.19731060923
Molecular Weight 346.467 g/mol
SMILES C1C=C(C(=O)OC)[C@]2(CC[C@]([C@](CCC3=CC(=O)OC3)([C@]2(C1)[H])C)(C)[H])C
SPLASH splash10-0ika-0497000000-a87fb1e630d559e7b295
Source of Spectrum K-106-2939-4
Synonyms Methyl (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
Wiley ID 1793557