(Q105352834)

English

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

alkyl caffeate ester

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mass

652.23672058 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₀O₁₅

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canonical SMILES

O=C(OCC1OC(OCCC2=CC=C(O)C(OC)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(OC)C(O)=C4

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isomeric SMILES

COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)c(OC)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)cc1O

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found in taxon

Prostanthera melissifolia

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stated in

Phenylethanoid glycosides from Prostanthera melissifolia

Scutellaria albida

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stated in

Iridoids from Scutellaria albida ssp. albida

Identifiers

InChI

InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-5-8-20(40-2)19(33)12-16)45-30(28(29)39)42-11-10-17-4-7-18(32)21(13-17)41-3/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1

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InChIKey

YRJXXSNZBARBSO-ZXLVUZSHSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YRJXXSNZBARBSO-ZXLVUZSHSA-N

1 reference

(Q105352834)

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxy-phenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate

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Identifiers

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