RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204346
RefMet name	Pandamine
Synonyms	PubChem Synonyms
Exact mass	552.331171 (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	C31H44N4O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69375 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	STKZKAJIJHJDCQ-CVCFRWPJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](C(C)C)Oc2ccc(cc2)C(CNC(=O)[C@H](Cc2ccccc2)NC1=O)O)N(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Oligopeptides
Distribution of Pandamine 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 Pandamine
External Links
Pubchem CID	442576
ChEBI ID	7909
KEGG ID	C10012
EPA CompTox	DTXCID50964360
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)