EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213601 - Decaspirone D

ChEBI IDCHEBI:213601
ChEBI NameDecaspirone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H18O6
Net Charge0
Average Mass378.380
Monoisotopic Mass378.11034
SMILESCC(=O)O[C@@H]1C=C[C@H](O)[C@H]2C(=O)C=CC3(Oc4cccc5cccc(c45)O3)[C@@H]21
InChIInChI=1S/C22H18O6/c1-12(23)26-18-9-8-14(24)20-15(25)10-11-22(21(18)20)27-16-6-2-4-13-5-3-7-17(28-22)19(13)16/h2-11,14,18,20-21,24H,1H3/t14-,18+,20-,21+/m0/s1
InChIKeyAALXDTGORXRTKX-FCEUTRGCSA-N
Species of MetaboliteComponentSourceComments
Decaisnella (ncbitaxon:679176) - PubMed (17190439)
ChEBI Ontology
Outgoing Relation(s)
Decaspirone D (CHEBI:213601) is a naphthalenes (CHEBI:25477)
IUPAC Name 
[(1R,4S,4aS,8aS)-4-hydroxy-5-oxospiro[1,4,4a,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate
Manual XrefsDatabases
17214283ChemSpider