(Q105305706)

English

[(E)-2-[[(3aS,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[[6,7-dihydroxy-6-[2-(hydroxymethyl)but-2-enoyloxymethyl]-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl 2-(hydroxymethyl)but-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

590.236326656 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₃₈O₁₂

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canonical SMILES

O=C(OCC(=CC)C(=O)OC1CC(O)(COC(=O)C(=CC)CO)C2C(O)C=C(C)C2C3OC(=O)C(=C)C13)C(=CC)CO

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isomeric SMILES

C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)C[C@](O)(COC(=O)/C(=C/C)CO)[C@@H]1[C@H](O)C=C(C)[C@@H]12

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found in taxon

Liatris squarrosa

1 reference

stated in

Guaianolides from Liatris squarrosa

Identifiers

InChI

InChI=1S/C30H38O12/c1-6-17(11-31)27(35)39-13-19(8-3)29(37)41-21-10-30(38,14-40-28(36)18(7-2)12-32)24-20(33)9-15(4)22(24)25-23(21)16(5)26(34)42-25/h6-9,20-25,31-33,38H,5,10-14H2,1-4H3/b17-6+,18-7+,19-8+/t20-,21-,22+,23+,24-,25-,30+/m1/s1

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InChIKey

WHQNWCSQCHLXGU-SRSWFCJDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WHQNWCSQCHLXGU-SRSWFCJDSA-N

(Q105305706)

[(E)-2-[[(3aS,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl]oxycarbonyl]but-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate

Statements

Identifiers

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