EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:172771 - Hebevinoside IV

ChEBI IDCHEBI:172771
ChEBI NameHebevinoside IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60O7
Net Charge0
Average Mass604.869
Monoisotopic Mass604.43390
SMILES[H][C@]1([C@H](C)CCC=C(C)C)[C@H](O)C[C@@]2(C)C3C(OC)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/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3/t21-,22+,24-,25-,26?,27?,28+,29+,30-,31?,32+,34-,35-,36+/m1/s1
InChIKeyAKDNVAKNWZMAKY-ILFBRDFMSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
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 IV (CHEBI:172771) is a cucurbitacin (CHEBI:16219)
Hebevinoside IV (CHEBI:172771) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3R,4S,5R)-2-[[(7R,9R,10R,13R,14S,16R,17R)-16-hydroxy-7-methoxy-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
157458ChemSpider
Registry NumbersSources
CAS:101365-06-4ChemIDplus