RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200965
RefMet name	Podofilox
Systematic name	(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one
Synonyms	PubChem Synonyms
Exact mass	414.131468 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H22O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43396 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	YJGVMLPVUAXIQN-XVVDYKMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2[C@@H]([C@H]2COC(=O)[C@H]12)O)OCO3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Lignan lactones
Sub Class	Podophyllotoxins
Distribution of Podofilox in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Podofilox
External Links
Pubchem CID	10607
ChEBI ID	50305
KEGG ID	C10874
HMDB ID	HMDB0015310
Chemspider ID	10162
MetaCyc ID	CPD-8959
EPA CompTox	DTXCID60203611
NPAtlas DB	NP009289
Spectral data for Podofilox standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)