EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209349 - Aspergilone B

ChEBI IDCHEBI:209349
ChEBI NameAspergilone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H40O6
Net Charge0
Average Mass604.743
Monoisotopic Mass604.28249
SMILESCC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)[C@@](Cc2ccccc2)(C[C@]2(Cc3ccccc3)C(=O)C3=CO[C@@H](C)[C@H](C)C3=C(C)C2=O)C1=O
InChIInChI=1S/C39H40O6/c1-22-26(5)44-19-30-32(22)24(3)34(40)38(36(30)42,17-28-13-9-7-10-14-28)21-39(18-29-15-11-8-12-16-29)35(41)25(4)33-23(2)27(6)45-20-31(33)37(39)43/h7-16,19-20,22-23,26-27H,17-18,21H2,1-6H3/t22-,23-,26-,27-,38-,39-/m0/s1
InChIKeyZABFMNJNXWCHSA-KSGLQAFKSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (21194945)
ChEBI Ontology
Outgoing Relation(s)
Aspergilone B (CHEBI:209349) is a benzopyran (CHEBI:22727)
IUPAC Name 
(3S,4R,7S)-7-benzyl-7-[[(3S,4R,7S)-7-benzyl-3,4,5-trimethyl-6,8-dioxo-3,4-dihydroisochromen-7-yl]methyl]-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
Manual XrefsDatabases
26380007ChemSpider