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CHEBI:133347 - glyceollin IV

ChEBI IDCHEBI:133347
ChEBI Nameglyceollin IV
Stars
DefinitionA member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively.
Last Modified24 February 2017
Submittermwilliams
DownloadsMolfile
FormulaC21H22O5
Net Charge0
Average Mass354.402
Monoisotopic Mass354.14672
SMILES[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(OC)c(CC=C(C)C)cc12
InChIInChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1
InChIKeyWOKIXZBYDPTMJD-LEWJYISDSA-N
Species of MetaboliteComponentSourceComments
Glycine max (ncbitaxon:3847)
seed (BTO:0001226) PubMed (25369450)
seed (BTO:0001226) MetaboLights (MTBLS117)
seed (BTO:0001226) MetaboLights (MTBLS118)
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)
glyceollin IV (CHEBI:133347) has role plant metabolite (CHEBI:76924)
glyceollin IV (CHEBI:133347) is a aromatic ether (CHEBI:35618)
glyceollin IV (CHEBI:133347) is a phenols (CHEBI:33853)
glyceollin IV (CHEBI:133347) is a pterocarpans (CHEBI:26377)
IUPAC Name 
(6aS,11aS)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6a,9(11aH)-diol
Synonym  Source
6a,9-Dihydroxy-3-methoxy-2-prenylpterocarpanLIPID MAPS
Manual XrefsDatabases
LMPK12070117LIPID MAPS
C00009690KNApSAcK
WO2012006750Patent
Registry NumbersSources
CAS:69393-94-8KNApSAcK
Citations