(Q104977566)

English

[(3aS,4R,6E,9S,10Z,11aS)-6,10-dimethyl-9-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[6,10-Dimethyl-9-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

462.225368048 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₅H₃₄O₈

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canonical SMILES

O=C(OC1CC(=CCC(OC(=O)CC(C)C)C(=CC2OC(=O)C(=C)C21)C)C)C(=CCO)CO

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isomeric SMILES

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

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found in taxon

Schkuhria pinnata

1 reference

stated in

Sesquiterpene lactones from Schkuhria pinnata

Identifiers

InChI

InChI=1S/C25H34O8/c1-14(2)10-22(28)31-19-7-6-15(3)11-20(33-25(30)18(13-27)8-9-26)23-17(5)24(29)32-21(23)12-16(19)4/h6,8,12,14,19-21,23,26-27H,5,7,9-11,13H2,1-4H3/b15-6+,16-12-,18-8+/t19-,20+,21-,23-/m0/s1

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InChIKey

DEVZZDUZMNEGED-BQQMPTKDSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q104977566)

[(3aS,4R,6E,9S,10Z,11aS)-6,10-dimethyl-9-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

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