(Q105215045)

English

(2S,3R,4R)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

3-ethenyl-4-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

(2S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

374.121296904 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(2R,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

1 reference

based on heuristic

inferred from InChIKey

chemical formula

C₁₆H₂₂O₁₀

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canonical SMILES

O=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)O

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isomeric SMILES

C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@@H]1CC=O

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found in taxon

Acicarpha tribuloides

1 reference

stated in

Modified secoiridoid from Acicarpha tribuloides and inhibition of nitric oxide production in LPS-activated macrophages

Identifiers

InChI

InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8-,10-,11-,12+,13-,15+,16+/m1/s1

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InChIKey

PUEUIRDVQIKCCG-QJLMPORNSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105215045)

(2S,3R,4R)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

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