RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012922
RefMet name	Geissoschizine
Systematic name	methyl (19E)-16-formylcoryn-19-en-17-oate
Synonyms	PubChem Synonyms
Exact mass	352.178693 (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	C21H24N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50743 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2, 1-2H3/b13-3-/t16-,17?,19-/m0/s1
InChIKey	AUOFTPXWUVYOOQ-VJBMQPMPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C\1/CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C(C=O)C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Geissoschizine 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 Geissoschizine
External Links
Pubchem CID	5280491
ChEBI ID	17037
KEGG ID	C02151
MetaCyc ID	GEISSOSCHIZINE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)