EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:225531 - Isopyrenulin

ChEBI IDCHEBI:225531
ChEBI NameIsopyrenulin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H14O7
Net Charge0
Average Mass318.281
Monoisotopic Mass318.07395
SMILESCOc1cc(O)c2c3c(c(C)cc(C(=O)O)c13)[C@H](OC)OC2=O
InChIInChI=1S/C16H14O7/c1-6-4-7(14(18)19)11-9(21-2)5-8(17)12-13(11)10(6)16(22-3)23-15(12)20/h4-5,16-17H,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyVBWGQALOJFJFIS-MRXNPFEDSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (33296194)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Isopyrenulin (CHEBI:225531) is a naphthoic acid (CHEBI:25483)
IUPAC Name 
(4R)-12-hydroxy-4,10-dimethoxy-6-methyl-2-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-8-carboxylic acid