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CHEBI:50118 - (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan

ChEBI IDCHEBI:50118
ChEBI Name(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
Stars
ASCII Name(6aS,11aS)-2-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 2 is substituted by a 3-methylbut-2-en-1-yl group.
Last Modified12 August 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H20O5
Net Charge0
Average Mass340.375
Monoisotopic Mass340.13107
SMILES[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc12
InChIInChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1
InChIKeyTUXXPRXOVFCNPC-VQTJNVASSA-N
ChEBI Ontology
Outgoing Relation(s)
(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50118) has functional parent 3,6,9-trihydroxypterocarpan (CHEBI:15649)
(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50118) is a phenols (CHEBI:33853)
(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50118) is a pterocarpans (CHEBI:26377)
(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan (CHEBI:50118) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol
Synonyms  Source
(+)-2-dimethylallyl-3,6a,9-trihydroxypterocarpanMetaCyc
2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpanKEGG COMPOUND
2-dimethylallylglycinolChEBI
GlyceocarpinKEGG COMPOUND
pterocarpan glyceocarpinChEBI
UniProt Name  Source
(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpanUniProt
Manual XrefsDatabases
C00009688KNApSAcK
C15509KEGG COMPOUND
CPD-4404MetaCyc
Registry NumbersSources
Reaxys:7388960Reaxys
CAS:77979-22-7KEGG COMPOUND
Citations