(Q105131218)

English

(3aR)-3a,4,5,6,6abeta,7,9abeta,9balpha-Octahydro-3,6-dimethylene-9-methyl-4alpha-[(E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)-2-butenoyloxy]methyl]-2-butenoyloxy]azuleno[4,5-b]furan-2(3H)-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

9-methyl-3,6-dimethylidene-2-oxo-3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 4-hydroxy-2-({[2-(hydroxymethyl)but-2-enoyl]oxy}methyl)but-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

458.19406792 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₅H₃₀O₈

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canonical SMILES

O=C(OCC(=CCO)C(=O)OC1CC(=C)C2CC=C(C)C2C3OC(=O)C(=C)C13)C(=CC)CO

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isomeric SMILES

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

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found in taxon

Carphochaete pringlei

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stated in

A cyclopropanoheliangolide and guaianolides from cronquistia pringlei

Hymenopappus newberryi

1 reference

stated in

Guaianolides and heliangolides from Hymenopappus newberryi

Stevia eupatoria

1 reference

stated in

Guaianolides and other constituents from Stevia species

Identifiers

InChI

InChI=1S/C25H30O8/c1-5-16(11-27)24(29)31-12-17(8-9-26)25(30)32-19-10-14(3)18-7-6-13(2)20(18)22-21(19)15(4)23(28)33-22/h5-6,8,18-22,26-27H,3-4,7,9-12H2,1-2H3/b16-5+,17-8+/t18-,19+,20-,21+,22+/m0/s1

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InChIKey

JMAVKFPJSZIMFQ-CGWUSLHMSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JMAVKFPJSZIMFQ-CGWUSLHMSA-N

1 reference

(Q105131218)

(3aR)-3a,4,5,6,6abeta,7,9abeta,9balpha-Octahydro-3,6-dimethylene-9-methyl-4alpha-[(E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)-2-butenoyloxy]methyl]-2-butenoyloxy]azuleno[4,5-b]furan-2(3H)-one

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