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(Q105161024)
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English
(9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-acetyloxy-2-(hydroxymethyl)but-2-enoate
group of stereoisomers with the chemical formula C₂₂H₂₈O₉
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Statements
instance of
group of stereoisomers
0 references
subclass of
eudesmane sesquiterpenoid
1 reference
inferred from
eudesmane sesquiterpenoid
mass
436.173332476
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₂H₂₈O₉
0 references
canonical SMILES
O=CC1CCC(O)C2(C)CC(OC(=O)C(=CCOC(=O)C)CO)C3C(=C)C(=O)OC3C12
0 references
found in taxon
Centaurea spinosa
1 reference
stated in
Correction to Sesquiterpene Lactones from Centaurea spinosa and Their Antibacterial and Cytotoxic Activities
Identifiers
InChI
InChI=1S/C22H28O9/c1-11-17-15(30-21(28)14(10-24)6-7-29-12(2)25)8-22(3)16(26)5-4-13(9-23)18(22)19(17)31-20(11)27/h6,9,13,15-19,24,26H,1,4-5,7-8,10H2,2-3H3
0 references
InChIKey
MBXJTNWCNHRTMO-UHFFFAOYSA-N
0 references
PubChem CID
73045975
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
MBXJTNWCNHRTMO-UHFFFAOYSA-N
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