(Q105129540)

English

[(2R,3S,4S,5R,6S)-6-[4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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

[6-[4-[5,7-Dihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

816.21129368 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₄₀O₂₀

0 references

canonical SMILES

O=C(OCC1OC(OC=2C=CC(=CC2)C=3OC=4C=C(O)C=C(O)C4C(=O)C3OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C1O)C=CC6=CC(OC)=C(O)C(OC)=C6

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isomeric SMILES

COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O

0 references

found in taxon

rapeseed

1 reference

stated in

Profiling of phenylpropanoids in transgenic low-sinapine oilseed rape (Brassica napus).

Identifiers

InChI

InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)43)3-8-25(42)53-14-24-29(45)32(48)33(49)37(57-24)54-18-6-4-16(5-7-18)35-36(30(46)26-19(41)11-17(40)12-20(26)55-35)58-38-34(50)31(47)28(44)23(13-39)56-38/h3-12,23-24,28-29,31-34,37-41,43-45,47-50H,13-14H2,1-2H3/b8-3+/t23-,24-,28-,29-,31+,32+,33-,34-,37-,38+/m1/s1

0 references

InChIKey

JJCBHWCCKRCSAM-MEAXGTOMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JJCBHWCCKRCSAM-MEAXGTOMSA-N

(Q105129540)

[(2R,3S,4S,5R,6S)-6-[4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Statements

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