RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0017420
RefMet name	Pithecolobine
Systematic name	8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one
Synonyms	PubChem Synonyms
Exact mass	382.367162 (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	C22H46N4O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69481 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27)
InChIKey	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolactams
Distribution of Pithecolobine 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 Pithecolobine
External Links
Pubchem CID	442870
ChEBI ID	8253
KEGG ID	C10611
EPA CompTox	DTXCID50964426
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)