(Q105161023)

English

[(3aR,4S,5aR,6R,9S,9aS,9bS)-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] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

(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

1 reference

based on heuristic

inferred from SMILES

mass

436.173332476 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

4-Acetoxy-2-(hydroxymethyl)-2-butenoic acid [(3aR,3abeta,4S,9abeta,9balpha)-2-oxo-3-methylene-5aalpha-methyl-6alpha-hydroxy-9alpha-formyldodecahydronaphtho[1,2-b]furan]-4beta-yl ester

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₉

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canonical SMILES

O=CC1CCC(O)C2(C)CC(OC(=O)C(=CCOC(=O)C)CO)C3C(=C)C(=O)OC3C12

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isomeric SMILES

C=C1C(=O)O[C@H]2[C@H]3[C@@H](C=O)CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12

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found in taxon

Centaurea spinosa

1 reference

stated in

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/b14-6+/t13-,15+,16-,17-,18-,19-,22+/m1/s1

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InChIKey

MBXJTNWCNHRTMO-CCEUUYIBSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105161023)

[(3aR,4S,5aR,6R,9S,9aS,9bS)-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] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate

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