(Q105160108)

English

methyl (4R,5E,6S)-4-[2-[4-[2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

methyl 4-[2-[4-[2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

728.252764568 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₄O₁₈

0 references

canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3=CC=C(C=C3)CCOC4OC(COC(=O)C)C(O)C(O)C4O

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isomeric SMILES

C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)Oc1ccc(CCO[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1

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found in taxon

Ligustrum lucidum

1 reference

stated in

Secoiridoid Constituents from the Fruits ofLigustrum lucidum

Identifiers

InChI

InChI=1S/C33H44O18/c1-4-18-19(20(30(43)44-3)13-47-31(18)51-33-29(42)26(39)24(37)21(12-34)49-33)11-23(36)48-17-7-5-16(6-8-17)9-10-45-32-28(41)27(40)25(38)22(50-32)14-46-15(2)35/h4-8,13,19,21-22,24-29,31-34,37-42H,9-12,14H2,1-3H3/b18-4+/t19-,21-,22-,24-,25-,26+,27+,28-,29-,31+,32-,33+/m1/s1

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InChIKey

LZSKQERTJWCNPC-WXMRAGRASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LZSKQERTJWCNPC-WXMRAGRASA-N

(Q105160108)

methyl (4R,5E,6S)-4-[2-[4-[2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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