CHEBI:68021 - nigrasin j

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ChEBI Name nigrasin j
ChEBI ID CHEBI:68021
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H28O8
Net Charge 0
Average Mass 468.49570
Monoisotopic Mass 468.17842
InChI InChI=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
InChIKey ZFZCFFNYBORJLD-DQUNLGLBSA-N
SMILES COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c2O[C@@H](Cc12)C(C)(O)CCC=C(C)C
Metabolite of Species Details
Morus nigra (NCBI:txid85232) Found in twig (BTO:0001411). Milled, air-dried twigs were percolated with 95% ethanol See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Number Type Source
21444286 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21401118 PubMed citation Europe PMC
Last Modified
01 October 2014