CHEBI:90290 - pacein

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name pacein
ChEBI ID CHEBI:90290
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H24N2O7
Net Charge 0
Average Mass 500.500
Monoisotopic Mass 500.15835
InChI InChI=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
InChIKey VPEASJIRGSVXBF-UHFFFAOYSA-N
SMILES C1(=C(C=C(C=C1C)O)O)NC2=C(C3=C4C(=C(NC5=C(C=C(C=C5C)O)O)C(C=C4OC3=CC2=O)=O)C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 610930 ChEBI
Manual Xrefs Databases
CPD-12326 MetaCyc
HMDB0039777 HMDB
View more database links
Registry Numbers Types Sources
1400-62-0 CAS Registry Number ChemIDplus
25240451 Reaxys Registry Number Reaxys
Last Modified
10 November 2015