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CHEBI:68021 - nigrasin j

ChEBI IDCHEBI:68021
ChEBI Namenigrasin j
Stars
DefinitionA trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra.
Last Modified1 October 2014
DownloadsMolfile
FormulaC26H28O8
Net Charge0
Average Mass468.502
Monoisotopic Mass468.17842
SMILES[H][C@@]1(C(C)(O)CCC=C(C)C)Cc2c(-c3oc4cc(O)cc(O)c4c(=O)c3OC)ccc(O)c2O1
InChIInChI=1S/C26H28O8/c1-13(2)6-5-9-26(3,31)20-12-16-15(7-8-17(28)23(16)34-20)24-25(32-4)22(30)21-18(29)10-14(27)11-19(21)33-24/h6-8,10-11,20,27-29,31H,5,9,12H2,1-4H3/t20-,26?/m0/s1
InChIKeyZFZCFFNYBORJLD-DQUNLGLBSA-N
Species of MetaboliteComponentSourceComments
Morus nigra (ncbitaxon:85232) twig (BTO:0001411) PubMed (21401118) Milled, air-dried twigs were percolated with 95% ethanol
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
nigrasin j (CHEBI:68021) has role plant metabolite (CHEBI:76924)
nigrasin j (CHEBI:68021) is a extended flavonoid (CHEBI:71037)
nigrasin j (CHEBI:68021) is a monomethoxyflavone (CHEBI:25401)
nigrasin j (CHEBI:68021) is a trihydroxyflavone (CHEBI:27116)
IUPAC Name 
5,7-dihydroxy-2-[(2S)-7-hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-3-methoxy-4H-chromen-4-one
Registry NumbersSources
Reaxys:21444286Reaxys
Citations