(Q125618111)

English

(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

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type of chemical entity

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1 reference

652.1639495639998 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

1 reference

based on heuristic

inferred from InChI

5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-(6-deoxyhexopyranosyl)hexopyranosiduronic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₂O₁₇

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canonical SMILES

O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=C(OC)C(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O

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isomeric SMILES

COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O

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found in taxon

Saccharum

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stated in

New Flavonoids from Sugarcane (Saccharum)

Identifiers

InChI

InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/t9-,19+,21+,22-,23+,24-,25-,26+,28+,29-/m1/s1

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InChIKey

CFWKEIXHBVWGIW-GMZRPNOUSA-N

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2 references

26 April 2024

inferred from InChIKey

matched by identifier from

InChIKey

CFWKEIXHBVWGIW-GMZRPNOUSA-N

(Q125618111)

(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

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