(Q105116899)

English

[(1R,2R,4R,6R,8S,9E,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

germacrane sesquiterpenoid

0 references

mass

420.178417856 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,2R,4S,6R,8S,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

2 references

based on heuristic

inferred from InChIKey

1 reference

[(1R,2R,4R,6R,8S,11R)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

[(1R,2R,4R,6R,8S,9Z,11R)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₂H₂₈O₈

0 references

canonical SMILES

O=C(OC1CC2(OC2CC(O)C(=CC3OC(=O)C(=C)C31)COC(=O)C)C)C(=CC)C

0 references

isomeric SMILES

C=C1C(=O)O[C@H]2/C=C(\COC(C)=O)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12

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found in taxon

Eupatorium luchuense

1 reference

stated in

Cytotoxic sesquiterpene lactones from Eupatorium kiirunense, a coastal plant of Taiwan.

Identifiers

InChI

InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(5)18(30-22)8-15(24)14(10-27-13(4)23)7-16-19(17)12(3)21(26)28-16/h6-7,15-19,24H,3,8-10H2,1-2,4-5H3/b11-6+,14-7+/t15-,16-,17+,18+,19-,22+/m0/s1

0 references

InChIKey

IOURGKLXEVLPNY-PXZRHKIQSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IOURGKLXEVLPNY-PXZRHKIQSA-N

(Q105116899)

[(1R,2R,4R,6R,8S,9E,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

Statements

Identifiers

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