EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:228046 - Penicisimpin B

ChEBI IDCHEBI:228046
ChEBI NamePenicisimpin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H18O4
Net Charge0
Average Mass250.294
Monoisotopic Mass250.12051
SMILESCCCCC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C14H18O4/c1-2-3-4-5-11-7-9-6-10(15)8-12(16)13(9)14(17)18-11/h6,8,11,15-16H,2-5,7H2,1H3/t11-/m1/s1
InChIKeyZCPYJMSBMMBYSS-LLVKDONJSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.phytol.2016.07.003)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Penicisimpin B (CHEBI:228046) is a hydroxybenzoic acid (CHEBI:24676)
IUPAC Name 
(3R)-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
Manual XrefsDatabases
60597176ChemSpider