(Q105161819)

English

[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[4-(3-Acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

694.247285264 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₂O₁₆

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canonical SMILES

O=C(OC1C(OC(OCCC2=CC=C(OC)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC(=O)C)CO)C=CC4=CC=C(O)C(OC)=C4

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isomeric SMILES

COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC(C)=O)[C@H]2O)cc1O

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found in taxon

Buddleja davidii

1 reference

stated in

Phenylethanoid and lignan-iridoid complex glycosides from roots of Buddleja davidii

Identifiers

InChI

InChI=1S/C33H42O16/c1-16-26(39)27(40)31(46-17(2)35)33(45-16)49-30-28(41)32(44-12-11-19-6-9-22(42-3)21(37)13-19)47-24(15-34)29(30)48-25(38)10-7-18-5-8-20(36)23(14-18)43-4/h5-10,13-14,16,24,26-34,36-37,39-41H,11-12,15H2,1-4H3/b10-7+/t16-,24+,26-,27+,28+,29+,30+,31+,32+,33-/m0/s1

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InChIKey

MDKYHRJMEVATEZ-OPHWSTTGSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

MDKYHRJMEVATEZ-OPHWSTTGSA-N

1 reference

(Q105161819)

[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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Identifiers

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