EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:191791 - 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin

ChEBI IDCHEBI:191791
ChEBI Name11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44O11
Net Charge0
Average Mass568.660
Monoisotopic Mass568.28836
SMILESCOC1=CC(C)C2CC3OC(OC)CC4C(C)=C(OC)C(OC5OC(CO)C(O)C(O)C5O)C(C2(C)C1=O)C34C
InChIInChI=1S/C29H44O11/c1-12-8-16(35-5)26(34)29(4)14(12)9-18-28(3)15(10-19(36-6)39-18)13(2)23(37-7)24(25(28)29)40-27-22(33)21(32)20(31)17(11-30)38-27/h8,12,14-15,17-22,24-25,27,30-33H,9-11H2,1-7H3
InChIKeyHVJMGXBLFUQCGE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
bark (BTO:0001301) MetaboLights (MTBLS4572)
seed (BTO:0001226) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin (CHEBI:191791) is a quassinoid (CHEBI:72485)
IUPAC Name 
4,11,15-trimethoxy-2,6,14,17-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one
Manual XrefsDatabases
HMDB0039773HMDB