Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43233
Common Name:	Physostigmine
Systematic Name:	(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate
RefMet Name:	Physostigmine
Synonyms:	[PubChem Synonyms]
Exact Mass:	275.1634 (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:	C15H21N3O2
InChIKey:	PIJVFDBKTWXHHD-HIFRSBDPSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyrroloindoles [C0001733]
ClassyFire direct parent:	Pyrroloindoles [C0001733]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@]12CCN(C)[C@@H]2N(C)c2ccc(cc12)OC(=O)NC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5983
CHEBI ID:	27953
HMDB ID:	HMDB0015116
KEGG ID:	C06535
Chemspider ID:	5763
MetaCyc ID:	CPD-12048
Natural Products Atlas ID:	NP006965
EPA CompTox DB:	DTXCID40209318
Plant Metabolite Hub(Pmhub):	MS000001790

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