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CHEBI:636 - 1-isomangostin

ChEBI IDCHEBI:636
ChEBI Name1-isomangostin
Stars
DefinitionAn organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12.
Last Modified2 October 2014
DownloadsMolfile
FormulaC24H26O6
Net Charge0
Average Mass410.466
Monoisotopic Mass410.17294
SMILESCOc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4
InChIInChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
InChIKeyJUHXHWKPHWGZKL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Garcinia mangostana (ncbitaxon:58228) pericarp (BTO:0001017) PubMed (24555285)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
1-isomangostin (CHEBI:636) has role plant metabolite (CHEBI:76924)
1-isomangostin (CHEBI:636) is a cyclic ether (CHEBI:37407)
1-isomangostin (CHEBI:636) is a cyclic ketone (CHEBI:3992)
1-isomangostin (CHEBI:636) is a organic heterotetracyclic compound (CHEBI:38163)
1-isomangostin (CHEBI:636) is a phenols (CHEBI:33853)
IUPAC Name 
5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one
Manual XrefsDatabases
C10071KEGG COMPOUND
C00002958KNApSAcK
HMDB0029981HMDB
Registry NumbersSources
Reaxys:1631615Reaxys
CAS:19275-44-6KEGG COMPOUND
Citations