RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135225
RefMet nameGlyceollin I
Systematic name(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol
SynonymsPubChem Synonyms
Exact mass338.115425 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC20H18O5View other entries in RefMet with this formula
Molecular descriptors
Molfile22849 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-
,20+/m0/s1
InChIKeyYIFYYPKWOQSCRI-AZUAARDMSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC1(C)C=Cc2c(ccc3c2OC[C@]2(c4ccc(cc4O[C@@H]32)O)O)O1
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPolyketides
Main ClassFlavonoids
Sub ClassPterocarpans
Distribution of Glyceollin I in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Glyceollin I
External Links
Pubchem CID162807
LIPID MAPSLMPK12070123
ChEBI ID16470
KEGG IDC01701
HMDB IDHMDB0033901
MetaCyc IDCPD-4405
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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