(Q105028541)

English

(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1-[3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarbonyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

690.179599628 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₃₄O₁₇

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canonical SMILES

O=C(O)C1(OC(=O)C2(O)CC(O)C(O)C(OC(=O)C=CC3=CC=C(O)C(O)=C3)C2)CC(O)C(O)C(OC(=O)C=CC4=CC=C(O)C(O)=C4)C1

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isomeric SMILES

O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O[C@@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)C[C@H](O)[C@@H]1O

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found in taxon

Cussonia arborea

1 reference

stated in

Isolation from Cussonia barteri of 1'-O-chlorogenoylchlorogenic acid and 1'-O-chlorogenoylneochlorogenic acid, a new type of quinic acid esters

Identifiers

InChI

InChI=1S/C32H34O17/c33-17-5-1-15(9-19(17)35)3-7-25(39)47-23-13-31(46,11-21(37)27(23)41)30(45)49-32(29(43)44)12-22(38)28(42)24(14-32)48-26(40)8-4-16-2-6-18(34)20(36)10-16/h1-10,21-24,27-28,33-38,41-42,46H,11-14H2,(H,43,44)/b7-3+,8-4+/t21-,22-,23-,24-,27-,28+,31+,32-/m0/s1

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InChIKey

HHSJADVFUKSUAJ-BXKPJJICSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HHSJADVFUKSUAJ-BXKPJJICSA-N

(Q105028541)

(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid

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Identifiers

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