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CHEBI:202556 - 4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane)

ChEBI IDCHEBI:202556
ChEBI Name4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54O14
Net Charge0
Average Mass710.814
Monoisotopic Mass710.35136
SMILESCCOC(C)OC(OC(C)OC(C)OC(C)OCC(OCC)OCC)C1C2CC(COC(=O)c3c(C(=O)O)cccc3C(=O)O)C3(C2)CC1C3
InChIInChI=1S/C36H54O14/c1-8-42-20(4)49-35(50-23(7)48-22(6)47-21(5)45-19-29(43-9-2)44-10-3)30-24-14-26(36(15-24)16-25(30)17-36)18-46-34(41)31-27(32(37)38)12-11-13-28(31)33(39)40/h11-13,20-26,29-30,35H,8-10,14-19H2,1-7H3,(H,37,38)(H,39,40)
InChIKeyDTJVZZGHDFPLKZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces toxytricini (ncbitaxon:67369) - PubMed (26336904)
ChEBI Ontology
Outgoing Relation(s)
4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane) (CHEBI:202556) is a benzoate ester (CHEBI:36054)
IUPAC Name 
2-[[4-[1-[1-[1-(2,2-diethoxyethoxy)ethoxy]ethoxy]ethoxy-(1-ethoxyethoxy)methyl]-7-tricyclo[3.2.1.11,3]nonanyl]methoxycarbonyl]benzene-1,3-dicarboxylic acid
Manual XrefsDatabases
78444554ChemSpider