(Q105155934)

English

[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from SMILES

mass

420.178417856 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₂₈O₈

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canonical SMILES

O=C(OC1CC(C=C)(C)C(C(=C)CO)C2OC(=O)C(=C)C12)C(=C)C(O)COC(=O)C

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isomeric SMILES

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

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found in taxon

Centaurea napifolia

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stated in

Sesquiterpene Lactones and Other Constituents ofCentaurea napifolia

Centaurea sphaerocephala

1 reference

stated in

Sesquiterpene lactones from Centaurea sphaerocephala ssp. sphaerocephala

Identifiers

InChI

InChI=1S/C22H28O8/c1-7-22(6)8-16(29-20(26)12(3)15(25)10-28-14(5)24)17-13(4)21(27)30-19(17)18(22)11(2)9-23/h7,15-19,23,25H,1-4,8-10H2,5-6H3/t15-,16+,17-,18-,19+,22-/m1/s1

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InChIKey

LQWWDXLONKHWEL-UXOZTJGMSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105155934)

[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

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Identifiers

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