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CHEBI:191599 - (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside

ChEBI IDCHEBI:191599
ChEBI Name(3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H62O12
Net Charge0
Average Mass710.902
Monoisotopic Mass710.42413
SMILESCC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3
InChIKeyMLRANCIIGOHULD-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
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)
(3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside (CHEBI:191599) is a cucurbitacin (CHEBI:16219)
(3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside (CHEBI:191599) is a glycoside (CHEBI:24400)
IUPAC Name 
[5,6-dihydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] acetate
Manual XrefsDatabases
HMDB0035346HMDB