RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136982
RefMet nameHyperforin
Systematic name(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SynonymsPubChem Synonyms
Exact mass536.386560 (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
FormulaC35H52O4View other entries in RefMet with this formula
Molecular descriptors
Molfile53223 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)
10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
InChIKeyIWBJJCOKGLUQIZ-HQKKAZOISA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(=C([C@@]1(C(=O)C(C)C)C2=O)O)CC=C(C)C)C
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC10 isoprenoids
Distribution of Hyperforin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Hyperforin
External Links
Pubchem CID441298
ChEBI ID5834
KEGG IDC07608
HMDB IDHMDB0030463
EPA CompToxDTXCID40812841
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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