RefMet Compound Details

Created with Raphaƫl 2.1.0OOOHOHOHOHOOO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135309
RefMet nameGentiopicrin
Systematic name(5R,6S)-5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-1H,3H-Pyrano[3,4-c]pyran-1-one
SynonymsPubChem Synonyms
Exact mass356.110735 (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
FormulaC16H20O9View other entries in RefMet with this formula
Molecular descriptors
Molfile28061 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,
11-,12+,13-,15+,16+/m1/s1
InChIKeyDUAGQYUORDTXOR-GPQRQXLASA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC10 isoprenoids
Distribution of Gentiopicrin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Gentiopicrin
External Links
Pubchem CID88708
LIPID MAPSLMPR0102070009
ChEBI ID5321
KEGG IDC09782
EPA CompToxDTXCID60819594
PhytoHub DBPHUB000041
Spectral data for Gentiopicrin standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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