(Q105287828)

English

[3-hydroxy-4-methyl-8-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxatricyclo[4.2.1.03,9]nonan-9-yl]methyl benzoate

group of stereoisomers with the chemical formula C₂₃H₂₈O₁₁

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

480.163161716 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₃H₂₈O₁₁

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canonical SMILES

O=C(OCC12C3OC(OC4OC(CO)C(O)C(O)C4O)(C)C2(O)CC1C(=O)C3)C=5C=CC=CC5

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isomeric SMILES

CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC2CC(=O)C3CC1(O)C23COC(=O)c1ccccc1

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found in taxon

Chinese peony

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stated in

Chemical profiling of Radix Paeoniae evaluated by ultra-performance liquid chromatography/photo-diode-array/quadrupole time-of-flight mass spectrometry

Identifiers

InChI

InChI=1S/C23H28O11/c1-21(34-20-18(28)17(27)16(26)14(9-24)32-20)23(30)8-12-13(25)7-15(33-21)22(12,23)10-31-19(29)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-28,30H,7-10H2,1H3/t12?,14-,15?,16-,17+,18-,20+,21?,22?,23?/m1/s1

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InChIKey

VKKJTFDSHDZOGR-SRXRYUQXSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

VKKJTFDSHDZOGR-SRXRYUQXSA-N

1 reference

(Q105287828)

[3-hydroxy-4-methyl-8-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxatricyclo[4.2.1.03,9]nonan-9-yl]methyl benzoate

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