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CHEBI:176287 - Cucurbitacin I 2-glucoside

ChEBI IDCHEBI:176287
ChEBI NameCucurbitacin I 2-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52O12
Net Charge0
Average Mass676.800
Monoisotopic Mass676.34588
SMILESCC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+
InChIKeyLIIOJBIJVPGVGO-VAWYXSNFSA-N
Roles Classification
Biological Role:
allelochemical  A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.
ChEBI Ontology
Outgoing Relation(s)
Cucurbitacin I 2-glucoside (CHEBI:176287) is a cucurbitacin (CHEBI:16219)
Cucurbitacin I 2-glucoside (CHEBI:176287) is a glycoside (CHEBI:24400)
IUPAC Name 
17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Manual XrefsDatabases
HMDB0035701HMDB