(Q105226528)

English

[(3aS,4R,6E,9S,10Z,11aS)-9-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[9-(2-Hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate

1 reference

based on heuristic

inferred from SMILES

[(4R,6E,9S,10Z)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

478.220282668 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aS,4R,6E,9S,10Z,11aS)-9-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

1 reference

based on heuristic

inferred from InChI

[(3aR,4R,6E,9S,10Z,11aS)-9-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₄O₉

0 references

canonical SMILES

O=C1OC2C=C(C)C(OC(=O)C(O)C(C)C)CC=C(C)CC(OC(=O)C(=CCO)CO)C2C1=C

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isomeric SMILES

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

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found in taxon

Schkuhria pinnata

1 reference

stated in

Sesquiterpene lactones from Schkuhria pinnata

Identifiers

InChI

InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11-,17-8+/t18-,19+,20-,21-,22+/m0/s1

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InChIKey

QROCDJUXOWBONV-VCQIYVDYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QROCDJUXOWBONV-VCQIYVDYSA-N

(Q105226528)

[(3aS,4R,6E,9S,10Z,11aS)-9-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

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