(Q105152252)

English

(4aS,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

group of stereoisomers with the chemical formula C₂₂H₃₂O₁₄

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instance of

group of stereoisomers

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subclass of

secoiridoid monoterpenoid

1 reference

inferred from

secoiridoid monoterpenoid

mass

520.1792057039999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₂H₃₂O₁₄

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canonical SMILES

O=C1OCCC2C1=COC(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2C=C

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isomeric SMILES

C=CC1[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21

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Identifiers

InChI

InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8?,9-,11+,12+,13+,14+,15-,16-,17+,18+,20-,21+,22-/m0/s1

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InChIKey

LILOLDYAQAFVGN-HQKKLDBESA-N

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PubChem CID

11968964

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

LILOLDYAQAFVGN-HQKKLDBESA-N

1 reference

(Q105152252)

(4aS,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

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