EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:67242 - nicotianoside I

ChEBI IDCHEBI:67242
ChEBI Namenicotianoside I
Stars
DefinitionAn acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3.
Last Modified12 March 2013
Submittermwilliams
DownloadsMolfile
FormulaC41H66O19
Net Charge0
Average Mass862.960
Monoisotopic Mass862.41983
SMILESC=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
InChIKeyKRFDPNKVOGWOGC-XUFRIGHPSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
nicotianoside I (CHEBI:67242) has functional parent lyciumoside IV (CHEBI:67240)
nicotianoside I (CHEBI:67242) has role metabolite (CHEBI:25212)
nicotianoside I (CHEBI:67242) is a disaccharide derivative (CHEBI:63353)
nicotianoside I (CHEBI:67242) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
(3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
Citations