(Q105121580)

English

[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

[2-[6-(Benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

576.147905576 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

1alpha,2alpha,6alpha-Trihydroxy-5-oxo-3-cyclohexene-1-carboxylic acid 2-[(6-O-benzoyl-beta-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester

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based on heuristic

inferred from InChI

chemical formula

C₂₇H₂₈O₁₄

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canonical SMILES

O=C(OCC1OC(OC2=CC=C(O)C=C2COC(=O)C3(O)C(O)C=CC(=O)C3O)C(O)C(O)C1O)C=4C=CC=CC4

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isomeric SMILES

O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1

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found in taxon

Flacourtia indica

1 reference

stated in

Isolation and identification of β-hematin inhibitors from Flacourtia indica as promising antiplasmodial agents

Identifiers

InChI

InChI=1S/C27H28O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-10,18-23,25,28,30-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1

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InChIKey

IWFAUYRWNZUFAQ-MUZBHQQFSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

IWFAUYRWNZUFAQ-MUZBHQQFSA-N

1 reference

(Q105121580)

[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate

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