(Q105324013)

English

(2R,3R,4S,5S,6R)-2-{[(2E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-[3-[2-(3,4-Dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

1 reference

based on heuristic

inferred from SMILES

mass

534.210111908 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₄O₁₁

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canonical SMILES

OCC1OC(OCC=CC2=CC(OC)=C3OC(C4=CC=C(OC)C(OC)=C4)C(C3=C2)CO)C(O)C(O)C1O

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isomeric SMILES

COc1ccc([C@@H]2Oc3c(OC)cc(/C=C/CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3[C@H]2CO)cc1OC

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found in taxon

Pedicularis longiflora

1 reference

stated in

Neolignan glycosides from Pedicularis longiflora

Phlomis chimerae

1 reference

stated in

Neolignan glucosides from Phlomis chimerae Boiss

Echinacea purpurea

1 reference

stated in

Structure and accumulation of phenolics in elicited Echinacea purpurea cell cultures

Identifiers

InChI

InChI=1S/C27H34O11/c1-33-18-7-6-15(11-19(18)34-2)25-17(12-28)16-9-14(10-20(35-3)26(16)38-25)5-4-8-36-27-24(32)23(31)22(30)21(13-29)37-27/h4-7,9-11,17,21-25,27-32H,8,12-13H2,1-3H3/b5-4+/t17-,21-,22-,23+,24-,25+,27-/m1/s1

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InChIKey

XANQOACQMNIJQL-ZFNUXFBTSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105324013)

(2R,3R,4S,5S,6R)-2-{[(2E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

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Identifiers

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