EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214096 - Aspergixanthone J

ChEBI IDCHEBI:214096
ChEBI NameAspergixanthone J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H30O8
Net Charge0
Average Mass494.540
Monoisotopic Mass494.19407
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H](O)C(=C)C)ccc(O)c4c(=O)c3c2[C@@H]1OC(C)=O
InChIInChI=1S/C28H30O8/c1-12(2)17-11-34-25-14(5)10-19-21(22(25)27(17)35-15(6)29)24(32)20-18(30)9-8-16(26(20)36-19)28(33-7)23(31)13(3)4/h8-10,17,23,27-28,30-31H,1,3,11H2,2,4-7H3/t17-,23+,27-,28-/m1/s1
InChIKeyBBMMMPIRUNLRMT-KLFPKLJZSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30181432)
ChEBI Ontology
Outgoing Relation(s)
Aspergixanthone J (CHEBI:214096) is a xanthones (CHEBI:51149)
IUPAC Name 
[(1R,2S)-11-hydroxy-8-[(1R,2S)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-1-yl] acetate
Manual XrefsDatabases
78439272ChemSpider