(Q104922271)

English

methyl (2S,3R,4R)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

chemical compound

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type of chemical entity

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subclass of

chemical compound

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mass

620.24689134 dalton

1 reference

1 reference

inferred from InChIKey

methyl (2S,3R,4S)-3-ethenyl-4-[[(2R,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₀O₁₃

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canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)CCC4=CC=C(O)C=C4)CC(=O)C3

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isomeric SMILES

C=C[C@H]1[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]1C[C@H]1CC(=O)C[C@H](CC(=O)CCc2ccc(O)cc2)O1

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found in taxon

Hydrangea chinensis

1 reference

stated in

Hydrachine A, a novel alkaloid from the roots of Hydrangea chinensis

Hydrangea serrata

1 reference

stated in

Secoiridoid glycosides from the leaves of Hydrangea macrophylla subsp. serrata

Identifiers

InChI

InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23+,25+,26+,27-,28+,30-,31-/m0/s1

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InChIKey

BAKYVUHOODEWGV-OYLIQCHPSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BAKYVUHOODEWGV-OYLIQCHPSA-N

1 reference

(Q104922271)

methyl (2S,3R,4R)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

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