EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:203549 - Aurachin I

ChEBI IDCHEBI:203549
ChEBI NameAurachin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H35NO4
Net Charge0
Average Mass425.569
Monoisotopic Mass425.25661
SMILESCO[C@H]1c2c(c3ccccc3[n+]([O-])c2C)O[C@@H]1[C@](C)(O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H35NO4/c1-17(2)11-9-12-18(3)13-10-16-26(5,28)25-24(30-6)22-19(4)27(29)21-15-8-7-14-20(21)23(22)31-25/h7-8,11,13-15,24-25,28H,9-10,12,16H2,1-6H3/b18-13+/t24-,25-,26+/m0/s1
InChIKeyZDKUJHWRZZOZQM-QJWDWVNPSA-N
Species of MetaboliteComponentSourceComments
Stigmatella aurantiaca Sg a15 (ncbitaxon:675526) - PubMed (18989924)
ChEBI Ontology
Outgoing Relation(s)
Aurachin I (CHEBI:203549) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(2R,5E)-2-[(2S,3S)-3-methoxy-4-methyl-5-oxido-2,3-dihydrouro[3,2-c]quinolin-5-ium-2-yl]-6,10-dimethylundeca-5,9-dien-2-ol
Manual XrefsDatabases
78437028ChemSpider