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CHEBI:90398 - (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1−)

Default Structure
ChEBI IDCHEBI:90398
ChEBI Name(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1−)
Stars
ASCII Name(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-)
DefinitionA phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3.
Last Modified19 November 2015
SubmitterAnne Morgat
DownloadsMolfile
FormulaC12H13Cl2O4
Net Charge-1
Average Mass292.138
Monoisotopic Mass291.01964
SMILESCCCCCC(=O)c1c(O)c(Cl)c([O-])c(Cl)c1O
InChIInChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3/p-1
InChIKeyWLWLDMLTAFSEDI-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1−) (CHEBI:90398) is a phenolate anion (CHEBI:50525)
(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1−) (CHEBI:90398) is conjugate base of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one (CHEBI:90396)
Incoming Relation(s)
(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one (CHEBI:90396) is conjugate acid of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1−) (CHEBI:90398)
IUPAC Name 
2,6-dichloro-4-hexanoyl-3,5-dihydroxyphenolate
Synonyms  Source
3,5-dichloro-THPH(1−)ChEBI
Cl2-THPH(1−)ChEBI
dichloro-THPH(1−)ChEBI
UniProt Name  Source
(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-oneUniProt
Citations