(Q105008213)

English

methyl (2R,3S,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-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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1 reference

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

1 reference

based on heuristic

inferred from SMILES

mass

578.236326656 dalton

1 reference

2 references

inferred from InChIKey

1 reference

C₂₉H₃₈O₁₂

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canonical SMILES

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

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isomeric SMILES

C=C[C@H]1[C@H](C[C@H]2CC(=O)C[C@H](CCc3ccc(O)cc3)O2)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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found in taxon

Hydrangea serrata

1 reference

stated in

Secoiridoid glycosides from the leaves of Hydrangea macrophylla subsp. serrata

Identifiers

InChI

InChI=1S/C29H38O12/c1-3-20-21(12-19-11-17(32)10-18(39-19)9-6-15-4-7-16(31)8-5-15)22(27(36)37-2)14-38-28(20)41-29-26(35)25(34)24(33)23(13-30)40-29/h3-5,7-8,14,18-21,23-26,28-31,33-35H,1,6,9-13H2,2H3/t18-,19+,20-,21-,23+,24+,25-,26+,28+,29-/m0/s1

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InChIKey

GGNFGJZLCXTJLH-KMQNEXJRSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105008213)

methyl (2R,3S,4S)-3-ethenyl-4-[[(2S,6S)-6-[2-(4-hydroxyphenyl)ethyl]-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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