(Q105261680)

English

(2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-(2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

720.169034944 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2S)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

1 reference

based on heuristic

inferred from InChIKey

(2S)-2-[(1R,2R,3R,4R)-2-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₆H₃₂O₁₆

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canonical SMILES

O=C(O)C(OC(=O)C1C(C(=O)OC(C(=O)O)CC2=CC=C(O)C(O)=C2)C(C3=CC=C(O)C(O)=C3)C1C4=CC=C(O)C(O)=C4)CC5=CC=C(O)C(O)=C5

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isomeric SMILES

O=C(O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1[C@H](C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)[C@H](c2ccc(O)c(O)c2)[C@H]1c1ccc(O)c(O)c1

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found in taxon

Coleus amboinicus

1 reference

stated in

Chemical constituents of Plectranthus amboinicus and the synthetic analogs possessing anti-inflammatory activity

Plectranthus amboinicus

1 reference

stated in

Chemical constituents of Plectranthus amboinicus and the synthetic analogs possessing anti-inflammatory activity

Identifiers

InChI

InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-/m1/s1

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InChIKey

SUYLTDFWHNXGDX-DFPPRZEMSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105261680)

(2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

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