(Q105199713)

English

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

chemical compound

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Statements

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-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from SMILES

mass

436.173332476 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aR,4S,5aR,6R,9S,9aS,9bR)-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] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₉

0 references

canonical SMILES

O=CC1CCC(O)C2(C)CC(OC(=O)C(=C)C(O)COC(=O)C)C3C(=C)C(=O)OC3C12

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isomeric SMILES

C=C(C(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C=O)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)COC(C)=O

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found in taxon

Centaurea spinosa

2 references

stated in

Sesquiterpene lactones from Centaurea spinosa and their antibacterial and cytotoxic activities

stated in

Sesquiterpene lactones from Centaurea spinosa and their antibacterial and cytotoxic activities

Identifiers

InChI

InChI=1S/C22H28O9/c1-10(14(25)9-29-12(3)24)20(27)30-15-7-22(4)16(26)6-5-13(8-23)18(22)19-17(15)11(2)21(28)31-19/h8,13-19,25-26H,1-2,5-7,9H2,3-4H3/t13-,14+,15+,16-,17-,18-,19+,22+/m1/s1

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InChIKey

OTNZRRSVYLOHOL-WYOWWESVSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105199713)

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

Statements

Identifiers

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