(Q105006298)

English

4-(1,3-benzodioxol-5-yl)-9-[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4-(1,3-Benzodioxol-5-yl)-9-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one

1 reference

based on heuristic

inferred from SMILES

mass

674.184685008 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₃₄O₁₆

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canonical SMILES

O=C1C2=C(OC1)C(OC3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)=C5C=C(OC)C(OC)=CC5=C2C=6C=CC=7OCOC7C6

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isomeric SMILES

COc1cc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)CO3

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found in taxon

Justicia nemorosa

1 reference

stated in

Juspurpurin, an unusual secolignan glycoside from Justicia purpurea.

Hypoestes purpurea

1 reference

stated in

Juspurpurin, an unusual secolignan glycoside from Justicia purpurea.

Identifiers

InChI

InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(29-23(15(34)9-42-29)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-30(24(36)16(35)10-43-32)48-31-27(39)26(38)25(37)21(8-33)46-31/h3-7,16,21,24-27,30-33,35-39H,8-11H2,1-2H3/t16-,21-,24+,25-,26-,27-,30+,31-,32+/m1/s1

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InChIKey

GCIJJEKGIYBJRQ-GOMVUDNHSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105006298)

4-(1,3-benzodioxol-5-yl)-9-[(2S,3S,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one

Statements

Identifiers

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