EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:90290 - pacein

ChEBI IDCHEBI:90290
ChEBI Namepacein
Stars
DefinitionA member of the class of benzofurans that is dibenzo[b,d]furan-3,7-dione bearing two methyl substituents at positions 1 and 9 as well as two 2,4-dihydroxy-6-methylanilino substituents at positions 2 and 8.
Last Modified10 November 2015
SubmitterSteve
DownloadsMolfile
FormulaC28H24N2O7
Net Charge0
Average Mass500.507
Monoisotopic Mass500.15835
SMILESCC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=c2oc3c(c21)C(C)=C(Nc1c(C)cc(O)cc1O)C(=O)C=3
InChIInChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3
InChIKeyVPEASJIRGSVXBF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
pacein (CHEBI:90290) is a dibenzofurans (CHEBI:38922)
pacein (CHEBI:90290) is a polyphenol (CHEBI:26195)
pacein (CHEBI:90290) is a quinomethanes (CHEBI:52404)
pacein (CHEBI:90290) is a resorcinols (CHEBI:33572)
pacein (CHEBI:90290) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
2,8-bis(2,4-dihydroxy-6-methylanilino)-1,9-dimethyldibenzo[b,d]furan-3,7-dione
Synonym  Source
NSC 610930ChEBI
Manual XrefsDatabases
HMDB0039777HMDB
CPD-12326MetaCyc
Registry NumbersSources
Reaxys:25240451Reaxys
CAS:1400-62-0ChemIDplus