(Q105309015)

English

[(1R,3R,4S,6S,8S,9R,10S,11S)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] (E)-but-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(9-Acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

422.157682412 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₆O₉

0 references

canonical SMILES

O=C(OC1C(OC(=O)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C=CC

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isomeric SMILES

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

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found in taxon

Calea urticifolia

1 reference

stated in

Sesquiterpene lactones of Calea zacatechichi and C. urticifolia

Identifiers

InChI

InChI=1S/C21H26O9/c1-6-7-13(23)29-16-14-10(3)20(25)28-12(14)8-9(2)15-17(30-15)18(24)21(5,26)19(16)27-11(4)22/h6-7,9,12,14-17,19,26H,3,8H2,1-2,4-5H3/b7-6+/t9-,12-,14+,15+,16+,17+,19-,21-/m1/s1

0 references

InChIKey

WNDZOMQRKSAZFN-HBXBSYCTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WNDZOMQRKSAZFN-HBXBSYCTSA-N

(Q105309015)

[(1R,3R,4S,6S,8S,9R,10S,11S)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] (E)-but-2-enoate

Statements

Identifiers

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