(Q105262522)

English

[(3aR,4R,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2R)-2-methylbutanoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

6beta-O-(2-methylbutyryl)britannilactone

1 reference

based on heuristic

inferred from SMILES

[5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

350.20932406 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3aR,4S,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2R)-2-methylbutanoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₀H₃₀O₅

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canonical SMILES

O=C1OC2CC(=C(C(OC(=O)C(C)CC)C2C1=C)C(C)CCCO)C

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isomeric SMILES

C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@H](OC(=O)[C@H](C)CC)[C@H]12

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found in taxon

Inula britannica

1 reference

stated in

Sesquiterpene lactones from Inula britannica and their cytotoxic and apoptotic effects on human cancer cell lines.

Pentanema britannicum

1 reference

stated in

Sesquiterpene lactones from Inula britannica and their cytotoxic and apoptotic effects on human cancer cell lines.

Identifiers

InChI

InChI=1S/C20H30O5/c1-6-11(2)19(22)25-18-16(12(3)8-7-9-21)13(4)10-15-17(18)14(5)20(23)24-15/h11-12,15,17-18,21H,5-10H2,1-4H3/t11-,12+,15-,17-,18+/m1/s1

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InChIKey

SVXWZIOAARZZFZ-RCDWFSIISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SVXWZIOAARZZFZ-RCDWFSIISA-N

(Q105262522)

[(3aR,4R,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2R)-2-methylbutanoate

Statements

Identifiers

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