(Q105179807)

English

[(10R,11S,13R,14R,15S)-3,4,5,11,14,20,21,22-octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(3,4,5,11,14,20,21,22-Octahydroxy-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

644.101349308 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₂₄O₁₇

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canonical SMILES

O=C(OCC1OC(O)C2OC(=O)C=3C=C(O)C(O)=C(O)C3C4=C(O)C(O)=C(O)C=C4C(=O)OC2C1O)C=CC5=CC=C(O)C(O)=C5

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isomeric SMILES

O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O

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found in taxon

Geum japonicum

1 reference

stated in

Gemins D, E and F, ellagitannins from Geum japonicum

Geum macrophyllum

1 reference

stated in

Gemins D, E and F, ellagitannins from Geum japonicum

Identifiers

InChI

InChI=1S/C29H24O17/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-8-16-22(37)25-26(29(42)44-16)46-28(41)11-7-15(33)21(36)24(39)19(11)18-10(27(40)45-25)6-14(32)20(35)23(18)38/h1-7,16,22,25-26,29-33,35-39,42H,8H2/b4-2+/t16-,22-,25+,26-,29+/m1/s1

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InChIKey

NIGWBANYTBFQGE-VMZPSXKOSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

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