(Q105004561)

English

methyl (4S,5R,6S)-4-{[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

methyl 4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

460.194461844 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (4S,5R,6S)-4-{[(2R,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (4S,5S,6S)-4-{[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (4S,5R,6S)-4-{[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

1 reference

based on heuristic

inferred from InChI

methyl (4S,5S,6S)-4-{[(2R,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₁H₃₂O₁₁

0 references

canonical SMILES

O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(C)C(O3)C

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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]1O[C@@H](C)[C@@H](C)O1

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found in taxon

Lonicera japonica

1 reference

stated in

Secoiridoid glycosides from the flower buds of Lonicera japonica

Identifiers

InChI

InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15+,16-,17+,18-,20+,21+/m1/s1

0 references

InChIKey

FYLXQAYYBFZLSK-ASPISHFSSA-N

0 references

NMRShiftDB structure ID

10010423

1 reference

matched by identifier from

InChIKey

FYLXQAYYBFZLSK-ASPISHFSSA-N

(Q105004561)

methyl (4S,5R,6S)-4-{[(2S,4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl}-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

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