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CHEBI:50036 - (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan

ChEBI IDCHEBI:50036
ChEBI Name(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan
Stars
ASCII Name(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan
DefinitionA member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group.
Last Modified13 August 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H20O5
Net Charge0
Average Mass340.375
Monoisotopic Mass340.13107
SMILES[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c2ccc(O)c1CC=C(C)C
InChIInChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1
InChIKeyNLHMQOCIFRDSNU-VQTJNVASSA-N
ChEBI Ontology
Outgoing Relation(s)
(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50036) has functional parent 3,6,9-trihydroxypterocarpan (CHEBI:15649)
(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50036) is a phenols (CHEBI:33853)
(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50036) is a pterocarpans (CHEBI:26377)
(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50036) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(6aS,11aS)-4-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol
Synonyms  Source
4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpanKEGG COMPOUND
4-DimethylallylglycinolKEGG COMPOUND
UniProt Name  Source
(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpanUniProt
Manual XrefsDatabases
C15510KEGG COMPOUND