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CHEBI:207973 - Pestalotiopisorin A

ChEBI IDCHEBI:207973
ChEBI NamePestalotiopisorin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H14O5
Net Charge0
Average Mass262.261
Monoisotopic Mass262.08412
SMILESC[C@H]1OC(=O)c2c(ccc(/C=C/C(=O)O)c2O)[C@@H]1C
InChIInChI=1S/C14H14O5/c1-7-8(2)19-14(18)12-10(7)5-3-9(13(12)17)4-6-11(15)16/h3-8,17H,1-2H3,(H,15,16)/b6-4+/t7-,8-/m1/s1
InChIKeyXSYRDVCSKQJINC-CTDODENGSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsisspecies (ncbitaxon:36460) - DOI (10.1016/j.tetlet.2010.10.131)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Pestalotiopisorin A (CHEBI:207973) has functional parent 4-coumaric acid (CHEBI:36090)
Pestalotiopisorin A (CHEBI:207973) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
(E)-3-[(3R,4S)-8-hydroxy-3,4-dimethyl-1-oxo-3,4-dihydroisochromen-7-yl]prop-2-enoic acid
Manual XrefsDatabases
78437905ChemSpider