(Q105115080)

English

[4-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1H-naphthalen-2-yl]phenyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

[4-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1H-naphthalen-2-yl]phenyl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

812.252764568 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₄₄O₁₈

0 references

canonical SMILES

O=C(OC=1C=CC(=CC1)C2=CC(=O)C3=C(O)C(=C(OC)C=C3C2)C4OC(CO)C(O)C(O)C4OC5OC(CO)C(O)C(O)C5O)C=CC6=CC(OC)=C(O)C(OC)=C6

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isomeric SMILES

COc1cc(/C=C/C(=O)Oc2ccc(C3=CC(=O)c4c(cc(OC)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4O)C3)cc2)cc(OC)c1O

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found in taxon

Eutrema salsugineum

1 reference

stated in

Metabolic responses of Thellungiella halophila/salsuginea to biotic and abiotic stresses: metabolite profiles and quantitative analyses

Identifiers

InChI

InChI=1S/C40H44O18/c1-52-23-14-20-12-19(18-5-7-21(8-6-18)55-28(44)9-4-17-10-24(53-2)31(45)25(11-17)54-3)13-22(43)29(20)34(48)30(23)38-39(36(50)33(47)26(15-41)56-38)58-40-37(51)35(49)32(46)27(16-42)57-40/h4-11,13-14,26-27,32-33,35-42,45-51H,12,15-16H2,1-3H3/b9-4+/t26-,27-,32-,33-,35+,36+,37-,38+,39-,40+/m1/s1

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InChIKey

ILBVZOLLNJGGNA-VGVAUQSOSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ILBVZOLLNJGGNA-VGVAUQSOSA-N

(Q105115080)

[4-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1H-naphthalen-2-yl]phenyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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Identifiers

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