RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0137304
RefMet namePodophyllotoxone
Systematic name(5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydroisobenzofuro[5,6-f][1,3]benzodioxole-5,8-dione
SynonymsPubChem Synonyms
Exact mass412.115820 (neutral)
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View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC22H20O8View other entries in RefMet with this formula
Molecular descriptors
Molfile69595 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,
8-9H2,1-3H3/t13-,18+,19-/m0/s1
InChIKeyISCQYPPCSYRZOT-BKTGTZMESA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCOc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2C(=O)[C@H]2COC(=O)[C@H]12)OCO3
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Chemical/Biochemical Classification
Super ClassLignans
Main ClassAryltetralin lignans
Sub ClassAryltetralin lignans
Distribution of Podophyllotoxone in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Podophyllotoxone
External Links
Pubchem CID443014
ChEBI ID8281
KEGG IDC10875
Spectral data for Podophyllotoxone standards
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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