(Q105142155)

English

(3S)-4-[(2R,4R,5R,6S)-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxy-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid

group of stereoisomers with the chemical formula C₄₂H₃₆O₂₈

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Statements

group of stereoisomers

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chemical compound

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988.139310512 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₃₆O₂₈

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canonical SMILES

O=C(O)CC(C(=O)OC1C(OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4)C5C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(=O)OC

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isomeric SMILES

COC(=O)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2[C@@H]1[C@H](CC(=O)O)C(=O)OC1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1

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1 reference

Polyphenolic compounds in the fruits of Egyptian medicinal plants (Terminalia bellerica, Terminalia chebula and Terminalia horrida): characterization, quantitation and determination of antioxidant capacities

Identifiers

InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)/t15-,23+,26-,32+,33?,34-,35+,42-/m0/s1

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KKDZPMDDYIYZJK-HBWFUEBRSA-N

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1 reference

17 September 2022

based on heuristic

inferred from InChIKey

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