Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50743
Common Name:	Geissoschizine
Systematic Name:	methyl (19E)-16-formylcoryn-19-en-17-oate
RefMet Name:	Geissoschizine
Synonyms:	Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-; geissoschizine [PubChem Synonyms]
Exact Mass:	352.1787 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H24N2O3
InChIKey:	AUOFTPXWUVYOOQ-VJBMQPMPSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Corynanthean-type alkaloids [C0002750]
ClassyFire subclass:	Corynanthean-type alkaloids [C0002750]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C/C=C\1/CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C(C=O)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280491
CHEBI ID:	17037
KEGG ID:	C02151
MetaCyc ID:	GEISSOSCHIZINE
Plant Metabolite Hub(Pmhub):	MS000017480

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y