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CHEBI:168367 - Hebevinoside IX

ChEBI IDCHEBI:168367
ChEBI NameHebevinoside IX
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H58O7
Net Charge0
Average Mass590.842
Monoisotopic Mass590.41825
SMILES[H][C@]1([C@H](C)CCC=C(C)C)[C@H](O)C[C@@]2(C)C3C(O)C=C4C(C)(C)C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4([H])[C@@]3(C)CC[C@]12C
InChIInChI=1S/C35H58O7/c1-19(2)10-9-11-20(3)27-24(37)17-35(8)30-23(36)16-22-21(33(30,6)14-15-34(27,35)7)12-13-26(32(22,4)5)42-31-29(40)28(39)25(38)18-41-31/h10,16,20-21,23-31,36-40H,9,11-15,17-18H2,1-8H3/t20-,21+,23?,24-,25-,26?,27+,28+,29-,30?,31+,33-,34-,35+/m1/s1
InChIKeyQQKQWCLXOKWADM-NGTUVEGFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Hebevinoside IX (CHEBI:168367) is a cucurbitacin (CHEBI:16219)
Hebevinoside IX (CHEBI:168367) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3R,4S,5R)-2-[[(7R,9R,10R,13R,14S,16R,17R)-7,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Manual XrefsDatabases
157462ChemSpider
Registry NumbersSources
CAS:101365-11-1ChemIDplus