(Q105136989)

English

[(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

chemical compound

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instance of

type of chemical entity

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subclass of

[6-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

804.247679188 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₄₄O₁₉

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canonical SMILES

O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(OC(=O)C4=CC(OC)=C(O)C(OC)=C4)C(O)C3O)CO)C=CC5=CC=C(O)C(O)=C5

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isomeric SMILES

COc1cc(C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](OCCc4ccc(O)c(O)c4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)[C@@H]2O)cc(OC)c1O

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found in taxon

Acanthus montanus

1 reference

stated in

Acanmontanoside, a new phenylethanoid diglycoside from Acanthus montanus.

Identifiers

InChI

InChI=1S/C38H44O19/c1-17-33(56-36(49)20-14-25(50-2)29(45)26(15-20)51-3)30(46)31(47)38(53-17)57-35-32(48)37(52-11-10-19-5-8-22(41)24(43)13-19)54-27(16-39)34(35)55-28(44)9-6-18-4-7-21(40)23(42)12-18/h4-9,12-15,17,27,30-35,37-43,45-48H,10-11,16H2,1-3H3/b9-6+/t17-,27+,30-,31+,32+,33-,34+,35+,37+,38-/m0/s1

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InChIKey

JYGIDILRMNIZGH-OVQBKRNBSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JYGIDILRMNIZGH-OVQBKRNBSA-N

(Q105136989)

[(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate

Statements

Identifiers

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