(Q105324504)

English

[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

chemical compound

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1 reference

4,5-dihydroxy-6-{4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

544.158076336 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₂₈O₁₂

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canonical SMILES

O=C(OC1C(O)C(O)C(OC2=CC=C(O)C=C2COC(=O)C3(O)C=CCCC3=O)OC1CO)C=4C=CC=CC4

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isomeric SMILES

O=C(O[C@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@@H]1CO)c1ccccc1

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found in taxon

Itoa orientalis

1 reference

stated in

Itosides J-N from Itoa orientalis and structure - anti-COX-2 activity relationship of phenolic glycosides

Identifiers

InChI

InChI=1S/C27H28O12/c28-13-19-23(39-24(33)15-6-2-1-3-7-15)21(31)22(32)25(38-19)37-18-10-9-17(29)12-16(18)14-36-26(34)27(35)11-5-4-8-20(27)30/h1-3,5-7,9-12,19,21-23,25,28-29,31-32,35H,4,8,13-14H2/t19-,21+,22-,23-,25-,27-/m1/s1

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InChIKey

XBIKYSOVRUWWOS-GYARYYMISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XBIKYSOVRUWWOS-GYARYYMISA-N

(Q105324504)

[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate

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