(Q104993722)

English

[(1S,2R,4R,7R,9R,11S)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] (E)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

[13-(Acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

420.178417856 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2R,4S,7S,9R,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] (E)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₈

0 references

canonical SMILES

O=C(OC1C2=C(C(=O)OC2C3OC3(C)CCC4OC4(C)C1)COC(=O)C)C(=CC)C

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isomeric SMILES

C/C=C(\C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12

0 references

found in taxon

Vernonia marginata

1 reference

stated in

Sesquiterpene lactones from Vernonia marginata

Identifiers

InChI

InChI=1S/C22H28O8/c1-6-11(2)19(24)27-14-9-22(5)15(29-22)7-8-21(4)18(30-21)17-16(14)13(20(25)28-17)10-26-12(3)23/h6,14-15,17-18H,7-10H2,1-5H3/b11-6+/t14-,15+,17-,18+,21+,22+/m0/s1

0 references

InChIKey

FDRHJKGAKURBFU-ZBZHJFPASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FDRHJKGAKURBFU-ZBZHJFPASA-N

(Q104993722)

[(1S,2R,4R,7R,9R,11S)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] (E)-2-methylbut-2-enoate

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