RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118073
RefMet name	Podolide
Systematic name	5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione
Synonyms	PubChem Synonyms
Exact mass	330.146725 (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	C19H22O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68049 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+, 14+,15?,17+,18-,19+/m0/s1
InChIKey	NGMZHPQMBVXJMC-LLFDHFTDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@H]1[C@]23C(=CC(=O)O1)[C@@]1(C)CC=C[C@@]4(C)[C@@H]1[C@@H](C2O3)OC4=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Distribution of Podolide 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 Podolide
External Links
Pubchem CID	118701074
ChEBI ID	8279
KEGG ID	C09173
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)