EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:38760 - mellein

ChEBI IDCHEBI:38760
ChEBI Namemellein
Stars
DefinitionAn isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively.
Last Modified6 July 2022
DownloadsMolfile
FormulaC10H10O3
Net Charge0
Average Mass178.187
Monoisotopic Mass178.06299
SMILESCC1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
InChIKeyKWILGNNWGSNMPA-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
mellein (CHEBI:38760) has functional parent isocoumarin (CHEBI:38759)
mellein (CHEBI:38760) is a isochromanes (CHEBI:38762)
Incoming Relation(s)
(R)-6-methoxymellein (CHEBI:2212) has functional parent mellein (CHEBI:38760)
4-hydroxymellein (CHEBI:141335) has functional parent mellein (CHEBI:38760)
6-hydroxymellein (CHEBI:16368) has functional parent mellein (CHEBI:38760)
6-methoxymellein (CHEBI:16252) has functional parent mellein (CHEBI:38760)
7-methylmellein (CHEBI:192524) has functional parent mellein (CHEBI:38760)
IUPAC Name 
8-hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one
Synonyms  Source
8-hydroxy-3-methylisochroman-1-oneChEBI
OchracinChemIDplus
3,4-Dihydro-8-hydroxy-3-methylisocoumarinChemIDplus
3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-oneNIST Chemistry WebBook
3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-oneNIST Chemistry WebBook
Registry NumbersSources
Reaxys:83703Reaxys
CAS:17397-85-2ChemIDplus
CAS:17397-85-2NIST Chemistry WebBook
Citations