(Q105179036)

English

[(2R,3S,4S,7S,8S,9S,10S,11S)-7-(chloromethyl)-3,7,10-trihydroxy-2,11-dimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[7-(Chloromethyl)-3,7,10-trihydroxy-2,11-dimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylbut-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

444.11871006 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3S,4S,7S,8S,9S,10S,11S)-7-(chloromethyl)-3,7,10-trihydroxy-2,11-dimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₀H₂₅ClO₉

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canonical SMILES

O=C(OC1C(O)C2(OC(=CC2=O)C(C)C(O)C3OC(=O)C(O)(CCl)C31)C)C(=CC)C

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isomeric SMILES

C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@@](C)(O2)[C@H]1O

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found in taxon

Bejaranoa balansae

1 reference

stated in

Sesquiterpene lactones from two Bejaranoa species

Identifiers

InChI

InChI=1S/C20H25ClO9/c1-5-8(2)17(25)28-15-12-14(29-18(26)20(12,27)7-21)13(23)9(3)10-6-11(22)19(4,30-10)16(15)24/h5-6,9,12-16,23-24,27H,7H2,1-4H3/b8-5+/t9-,12-,13-,14-,15-,16-,19+,20-/m0/s1

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InChIKey

NGOAHMYLNDMUGV-YJPFHOICSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105179036)

[(2R,3S,4S,7S,8S,9S,10S,11S)-7-(chloromethyl)-3,7,10-trihydroxy-2,11-dimethyl-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate

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