(Q104916274)

English

(2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (9Z,12Z)-octadeca-9,12-dienoate

chemical compound

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Statements

type of chemical entity

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2,6-dimethyloctane monoterpenoid

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608.44407502 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₉H₆₀O₅

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canonical SMILES

O=C(OCC=CC=1C=C(OC)C(OCC=C(C)CCC=C(C)C)=C(OC)C1)CCCCCCCC=CCC=CCCCCC

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isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C/c1cc(OC)c(OC/C=C(\C)CCC=C(C)C)c(OC)c1

1 reference

based on heuristic

inferred from InChI

Ligularia nelumbifolia

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Sinapyl alcohol derivatives and other constituents from Ligularia nelumbifolia

Identifiers

InChI=1S/C39H60O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-38(40)43-29-23-26-35-31-36(41-5)39(37(32-35)42-6)44-30-28-34(4)25-22-24-33(2)3/h11-12,14-15,23-24,26,28,31-32H,7-10,13,16-22,25,27,29-30H2,1-6H3/b12-11-,15-14-,26-23+,34-28+

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APGVHKPCMRXAPJ-VXPBKLFUSA-N

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