(Q105006245)

English

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[5-Hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

652.23672058 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₀O₁₅

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canonical SMILES

O=C(OC1C(OC(OCCC=2C=CC=C(OC)C2O)C(O)C1OC3OC(C)C(O)C(O)C3O)CO)C=CC4=CC=C(O)C(OC)=C4

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isomeric SMILES

COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3cccc(OC)c3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O

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found in taxon

Rehmannia glutinosa

1 reference

stated in

Six iridoid glycosides from Rehmannia glutinosa

Identifiers

InChI

InChI=1S/C31H40O15/c1-15-23(35)25(37)26(38)31(43-15)46-29-27(39)30(42-12-11-17-5-4-6-19(40-2)24(17)36)44-21(14-32)28(29)45-22(34)10-8-16-7-9-18(33)20(13-16)41-3/h4-10,13,15,21,23,25-33,35-39H,11-12,14H2,1-3H3/b10-8+/t15-,21+,23-,25+,26+,27+,28+,29+,30+,31-/m0/s1

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InChIKey

GCEMQWRYORRDJL-IJVJKFAHSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105006245)

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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