(Q105252247)

English

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-methylbutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

658.262541404 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₂O₁₃

0 references

canonical SMILES

O=C1OC2C(C1=C)C(OC(=O)C(O)C(C)C)CC(=C)C3CC(OC4OC(COC(=O)CC5=CC=C(O)C=C5)C(O)C(O)C4O)C(=C)C23

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isomeric SMILES

C=C1C[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12

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found in taxon

Ixeris japonica

1 reference

stated in

Sesquiterpene glycosides from Ixeris debilis and Ixeris repens

Ixeris stolonifera

1 reference

stated in

Sesquiterpene lactones from Ixeris stolonifera A. Gray.

Identifiers

InChI

InChI=1S/C34H42O13/c1-14(2)27(37)33(42)44-22-10-15(3)20-12-21(16(4)25(20)31-26(22)17(5)32(41)47-31)45-34-30(40)29(39)28(38)23(46-34)13-43-24(36)11-18-6-8-19(35)9-7-18/h6-9,14,20-23,25-31,34-35,37-40H,3-5,10-13H2,1-2H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30+,31+,34+/m0/s1

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InChIKey

SGEAESJBAYKDCK-RRSVAXDHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SGEAESJBAYKDCK-RRSVAXDHSA-N

(Q105252247)

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-methylbutanoate

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Identifiers

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