EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:190284 - Isoastragaloside II

ChEBI IDCHEBI:190284
ChEBI NameIsoastragaloside II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H70O15
Net Charge0
Average Mass827.018
Monoisotopic Mass826.47147
SMILES[H][C@@]12C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3([H])C(C)(C)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](OC(C)=O)[C@H]4O)CC[C@@]34C[C@@]14CC[C@@]1(C)[C@@]2(C)C[C@H](O)[C@]1([H])[C@@]1(C)CC[C@@]([H])(C(C)(C)O)O1
InChIInChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35-,36+,39+,40-,41+,42-,43+/m0/s1
InChIKeySMZYCXAYGPGYRS-NGTUZWGPSA-N
Species of MetaboliteComponentSourceComments
Synechococcus elongatus PCC 7942 (ncbitaxon:32046) cell culture (BTO:0000214) MetaboLights (MTBLS2825)
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)
Isoastragaloside II (CHEBI:190284) is a cucurbitacin (CHEBI:16219)
Isoastragaloside II (CHEBI:190284) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
Manual XrefsDatabases
C17794KEGG COMPOUND
30790842ChemSpider