(Q104668008)

English

methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(E)-3-[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

Methyl 3-(3,4-dihydroxyphenyl)-6-[3-[3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

568.158076336 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₂₈O₁₂

0 references

canonical SMILES

O=C(OC(C(=O)OC)CC1=CC=C(O)C(O)=C1)C=CC2=CC3C(=O)C(O)C2C(C(=O)OC)C3C4=CC=C(O)C(O)=C4

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isomeric SMILES

COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/C1=C[C@@H]2C(=O)[C@@H](O)[C@H]1[C@H](C(=O)OC)[C@H]2c1ccc(O)c(O)c1

0 references

found in taxon

Helicteres isora

1 reference

stated in

Helisterculins A and B, Two New (7.5′,8.2′)-Neolignans, and Helisorin, the First (6.4′,7.5′,8.2′)-Neolignan, from the Indonesian Medicinal PlantHelicteres isora

Identifiers

InChI

InChI=1S/C29H28O12/c1-39-28(37)21(10-13-3-6-17(30)19(32)9-13)41-22(34)8-5-14-11-16-23(15-4-7-18(31)20(33)12-15)25(29(38)40-2)24(14)27(36)26(16)35/h3-9,11-12,16,21,23-25,27,30-33,36H,10H2,1-2H3/b8-5+/t16-,21-,23-,24+,25+,27-/m0/s1

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InChIKey

IMSUUMDFLGOEIC-XCDYPEKCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IMSUUMDFLGOEIC-XCDYPEKCSA-N

(Q104668008)

methyl (1S,2R,3S,4S,7S)-3-(3,4-dihydroxyphenyl)-6-[(E)-3-[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-8-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

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