(Q105344563)

English

(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one

chemical compound

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instance of

type of chemical entity

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subclass of

4-[(3,4-Dimethoxyphenyl)methyl]-3-[[3-[5-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one

1 reference

based on heuristic

inferred from SMILES

mass

742.298926912 dalton

1 reference

1 reference

C₄₂H₄₆O₁₂

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canonical SMILES

O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC(OC)=C(O)C(=C3)C=4C=C(C=C(OC)C4O)CC5C(=O)OCC5CC6=CC=C(OC)C(OC)=C6

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isomeric SMILES

COc1ccc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@@H]4C(=O)OC[C@H]4Cc4ccc(OC)c(OC)c4)cc(OC)c3O)c2)cc1OC

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found in taxon

Arctium lappa

1 reference

stated in

A butyrolactone lignan dimer from Arctium lappa

Identifiers

InChI

InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m1/s1

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InChIKey

XYMRYKOVQDOJFH-XAZDILKDSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XYMRYKOVQDOJFH-XAZDILKDSA-N

(Q105344563)

(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one

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