EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198889 - Aculeatusquinone C

ChEBI IDCHEBI:198889
ChEBI NameAculeatusquinone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22O6
Net Charge0
Average Mass322.357
Monoisotopic Mass322.14164
SMILESCO[C@@]1(C)[C@H](Oc2cc(C)cc(O)c2C)C(=O)C(C)=C(O)[C@@H]1O
InChIInChI=1S/C17H22O6/c1-8-6-11(18)9(2)12(7-8)23-16-14(20)10(3)13(19)15(21)17(16,4)22-5/h6-7,15-16,18-19,21H,1-5H3/t15-,16+,17+/m0/s1
InChIKeyVLBYFJQRLHIMDC-GVDBMIGSSA-N
Species of MetaboliteComponentSourceComments
Aspergillus aculeatus (ncbitaxon:5053) - DOI (10.3987/com-13-12667)
ChEBI Ontology
Outgoing Relation(s)
Aculeatusquinone C (CHEBI:198889) is a phenols (CHEBI:33853)
Aculeatusquinone C (CHEBI:198889) is a xylene (CHEBI:27338)
IUPAC Name 
(4S,5R,6S)-3,4-dihydroxy-6-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one
Manual XrefsDatabases
29215667ChemSpider