(Q105111239)

English

[(3aR,4S,6Z,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[7-Hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-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,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from InChI

[(3aR,4S,6E,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₉

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canonical SMILES

O=C1OC2C=C(CO)CCC(O)=C(C)CC(OC(=O)C(=C)C(O)COC(=O)C)C2C1=C

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isomeric SMILES

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

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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/c1-11-7-18(30-21(27)12(2)17(26)10-29-14(4)24)20-13(3)22(28)31-19(20)8-15(9-23)5-6-16(11)25/h8,17-20,23,25-26H,2-3,5-7,9-10H2,1,4H3/b15-8-,16-11-/t17-,18-,19+,20+/m0/s1

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InChIKey

ICZAZMYXLQSBDI-ACVWRDAESA-N

0 references

1 reference

26 December 2021

1 reference

(Q105111239)

[(3aR,4S,6Z,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate

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Identifiers

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