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CHEBI:64512 - emericellin

ChEBI IDCHEBI:64512
ChEBI Nameemericellin
Stars
DefinitionA xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans.
Last Modified4 May 2012
SubmitterSteve
DownloadsMolfile
FormulaC25H28O5
Net Charge0
Average Mass408.494
Monoisotopic Mass408.19367
SMILESCC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO
InChIInChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3
InChIKeyJZHBEPYIKRDWBE-UHFFFAOYSA-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)
emericellin (CHEBI:64512) has role metabolite (CHEBI:25212)
emericellin (CHEBI:64512) is a aromatic ether (CHEBI:35618)
emericellin (CHEBI:64512) is a phenols (CHEBI:33853)
emericellin (CHEBI:64512) is a xanthones (CHEBI:51149)
IUPAC Name 
8-hydroxy-1-(hydroxymethyl)-3-methyl-5-(3-methylbut-2-en-1-yl)-2-[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one
Synonym  Source
Variecoxanthone BChemIDplus
Registry NumbersSources
Reaxys:1693449Reaxys
CAS:55812-93-6ChemIDplus
Citations