(Q104971469)

English

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

instance of

type of chemical entity

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subclass of

methyl 5-ethenyl-4-{[6-(4-hydroxyphenyl)-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

550.205026528 dalton

1 reference

1 reference

C₂₇H₃₄O₁₂

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canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(C4=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](c2ccc(O)cc2)O1

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found in taxon

Hydrangea chinensis

1 reference

stated in

Secoiridoid glycoside and alkaloid constituents of Hydrangea chinensis.

Identifiers

InChI

InChI=1S/C27H34O12/c1-3-17-18(10-16-8-15(30)9-20(37-16)13-4-6-14(29)7-5-13)19(25(34)35-2)12-36-26(17)39-27-24(33)23(32)22(31)21(11-28)38-27/h3-7,12,16-18,20-24,26-29,31-33H,1,8-11H2,2H3/t16-,17+,18+,20-,21-,22-,23+,24-,26+,27+/m1/s1

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InChIKey

CWRAQHOZLCMDKY-GSXINEBJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CWRAQHOZLCMDKY-GSXINEBJSA-N

(Q104971469)

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