RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200957
RefMet name	Picrinine
Systematic name	methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Synonyms	PubChem Synonyms
Exact mass	338.163043 (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	C20H22N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	143174 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2, 1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1
InChIKey	BDXYPHKGNUGUFG-VETGLWQVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H](C(=O)OC)[C@]14C[C@@H]2O[C@@]34Nc2ccccc12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Corynanthean-type alkaloids
Distribution of Picrinine 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 Picrinine
External Links
Pubchem CID	46229104
ChEBI ID	70505
EPA CompTox	DTXCID90834270
ChEMBL DB	CHEMBL590510
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)