EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:176311 - Hebevinoside X

Default Structure
ChEBI IDCHEBI:176311
ChEBI NameHebevinoside X
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H70O12
Net Charge0
Average Mass767.010
Monoisotopic Mass766.48673
SMILES[H][C@]12CCC(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)C1=CC(OC)C1[C@]3(C)C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C(C(C)CCC=C(C)C)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C42H70O12/c1-21(2)11-10-12-22(3)30-27(52-38-35(49)33(47)32(46)28(19-43)53-38)18-42(8)36-26(50-9)17-24-23(40(36,6)15-16-41(30,42)7)13-14-29(39(24,4)5)54-37-34(48)31(45)25(44)20-51-37/h11,17,22-23,25-38,43-49H,10,12-16,18-20H2,1-9H3/t22?,23-,25+,26?,27-,28+,29?,30?,31-,32+,33+,34+,35+,36?,37-,38+,40-,41+,42-/m0/s1
InChIKeyRVSNXISMZROFAY-YVGYZMLQSA-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)
Hebevinoside X (CHEBI:176311) is a cucurbitacin (CHEBI:16219)
Hebevinoside X (CHEBI:176311) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(7R,9S,10R,13R,14S,16S)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-3,4,5-triol
Manual XrefsDatabases
157463ChemSpider