EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:228042 - 3-methyl-5-[(6-methyl-4-oxo-2,3-dihydropyran-2-yl)methyl]uran-2-carboxylic acid

ChEBI IDCHEBI:228042
ChEBI Name3-methyl-5-[(6-methyl-4-oxo-2,3-dihydropyran-2-yl)methyl]uran-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H14O5
Net Charge0
Average Mass250.250
Monoisotopic Mass250.08412
SMILESCC1=CC(=O)C[C@H](Cc2cc(C)c(C(=O)O)o2)O1
InChIInChI=1S/C13H14O5/c1-7-3-10(18-12(7)13(15)16)6-11-5-9(14)4-8(2)17-11/h3-4,11H,5-6H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyADMPDLBGVMALKU-LLVKDONJSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.phytol.2015.10.016)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-methyl-5-[(6-methyl-4-oxo-2,3-dihydropyran-2-yl)methyl]uran-2-carboxylic acid (CHEBI:228042) is a furoic acid (CHEBI:36055)
IUPAC Name 
3-methyl-5-[(6-methyl-4-oxo-2,3-dihydropyran-2-yl)methyl]uran-2-carboxylic acid
Manual XrefsDatabases
58197237ChemSpider