(Q105100661)

English

5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

group of stereoisomers with the chemical formula C₂₆H₃₆O₁₂

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Statements

instance of

group of stereoisomers

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subclass of

secoiridoid monoterpenoid

1 reference

inferred from

secoiridoid monoterpenoid

2,6-dimethyloctane monoterpenoid

1 reference

inferred from

2,6-dimethyloctane monoterpenoid

mass

540.2206765919999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₆H₃₆O₁₂

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canonical SMILES

O=C(OC1OC(=O)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2C1)C(=CCCC(=CCO)C)C

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isomeric SMILES

C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC(OC(=O)/C(C)=C/CC/C(C)=C\CO)CC21

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Identifiers

InChI

InChI=1S/C26H36O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8-,14-7+/t15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1

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InChIKey

BGEODRYTLBLROB-WVKCPNKLSA-N

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PubChem CID

5317365

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

BGEODRYTLBLROB-WVKCPNKLSA-N

1 reference

(Q105100661)

5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

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