EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:203799 - 15-hydroxy-6alpha,12-epoxy-7beta,10alphaH,11betaH-spiroax-4-ene-12-one

ChEBI IDCHEBI:203799
ChEBI Name15-hydroxy-6alpha,12-epoxy-7beta,10alphaH,11betaH-spiroax-4-ene-12-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H22O3
Net Charge0
Average Mass250.338
Monoisotopic Mass250.15689
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1
InChIInChI=1S/C15H22O3/c1-9-3-4-12-10(2)14(17)18-13(12)15(9)6-5-11(7-15)8-16/h7,9-10,12-13,16H,3-6,8H2,1-2H3/t9-,10-,12+,13-,15-/m0/s1
InChIKeyVFSNSHDSAKLQJT-KKQCIPQASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.phytol.2014.10.011)
ChEBI Ontology
Outgoing Relation(s)
15-hydroxy-6alpha,12-epoxy-7beta,10alphaH,11betaH-spiroax-4-ene-12-one (CHEBI:203799) is a benzofurans (CHEBI:35259)
IUPAC Name 
(3S,3aR,6S,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzouran-7,3'-cyclopentene]-2-one
Manual XrefsDatabases
34981869ChemSpider