EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223646 - Peniciisocoumarin A

ChEBI IDCHEBI:223646
ChEBI NamePeniciisocoumarin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H22O5
Net Charge0
Average Mass270.325
Monoisotopic Mass270.14672
SMILESC[C@@H](O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1
InChIInChI=1S/C14H22O5/c1-8(15)3-2-4-11-6-9-5-10(16)7-12(17)13(9)14(18)19-11/h8-11,15-17H,2-7H2,1H3/t8-,9+,10-,11-/m1/s1
InChIKeyVAFJHMAUNASGIZ-LMLFDSFASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (30990038)
ChEBI Ontology
Outgoing Relation(s)
Peniciisocoumarin A (CHEBI:223646) is a benzopyran (CHEBI:22727)
IUPAC Name 
(3R,4aS,6R)-6,8-dihydroxy-3-[(4R)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one