(Q105279525)

English

[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (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

alkyl caffeate ester

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8C-substituted flavone

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mass

756.190164312 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₆H₃₆O₁₈

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canonical SMILES

O=C(OCC1OC(C=2C(O)=CC(O)=C3C(=O)C=C(OC32)C=4C=CC(O)=C(O)C4)C(OC5OCC(O)C(O)C5O)C(O)C1O)C=CC6=CC=C(O)C(OC)=C6

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isomeric SMILES

COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc34)[C@@H](O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)ccc1O

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found in taxon

Setaria italica

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stated in

Flavone O- and C-glycosides from Setaria italica

Identifiers

InChI

InChI=1S/C36H36O18/c1-49-24-8-14(2-5-17(24)38)3-7-26(44)50-13-25-30(46)31(47)35(54-36-32(48)29(45)22(43)12-51-36)34(53-25)28-20(41)10-19(40)27-21(42)11-23(52-33(27)28)15-4-6-16(37)18(39)9-15/h2-11,22,25,29-32,34-41,43,45-48H,12-13H2,1H3/b7-3+/t22-,25+,29-,30-,31-,32-,34+,35+,36-/m1/s1

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InChIKey

UUPRXDTUNKUSFL-JRGHOCALSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UUPRXDTUNKUSFL-JRGHOCALSA-N

(Q105279525)

[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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Identifiers

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