(Q105313578)

English

(3S,3aS,6R,7aR)-5-[(2S)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

chemical compound

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instance of

type of chemical entity

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subclass of

(3S,3aS,6R,7aR)-5-{5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

1 reference

based on heuristic

inferred from SMILES

5-{5-[6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl}-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

1 reference

based on heuristic

inferred from SMILES

mass

514.293053684 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(3S,3aS,6R,7aR)-5-[(2R)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₂O₇

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canonical SMILES

O=C1OC2C(=C1CO)CC(C(=C)CCC(C3=CC4C(OC(=O)C4(O)CO)CC3(C)CC)C)C(C=C)(C)C2

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isomeric SMILES

C=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@@H]1C(=C)CC[C@H](C)C1=C[C@H]2[C@@H](C[C@@]1(C)CC)OC(=O)[C@@]2(O)CO

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found in taxon

Inula macrophylla

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stated in

A bis-sesquiterpene and sesquiterpenolides from Inula macrophylla.

Inula grandis

1 reference

stated in

A bis-sesquiterpene and sesquiterpenolides from Inula macrophylla.

Identifiers

InChI

InChI=1S/C30H42O7/c1-7-28(5)13-24-19(20(15-31)26(33)36-24)11-21(28)17(3)9-10-18(4)22-12-23-25(14-29(22,6)8-2)37-27(34)30(23,35)16-32/h7,12,18,21,23-25,31-32,35H,1,3,8-11,13-16H2,2,4-6H3/t18-,21+,23-,24-,25+,28+,29+,30+/m0/s1

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InChIKey

WVKHAFXROTZVLY-RUPPYRRMSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WVKHAFXROTZVLY-RUPPYRRMSA-N

1 reference

(Q105313578)

(3S,3aS,6R,7aR)-5-[(2S)-5-[(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl]hex-5-en-2-yl]-6-ethyl-3-hydroxy-3-(hydroxymethyl)-6-methyl-7,7a-dihydro-3aH-1-benzofuran-2-one

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