Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43555
Common Name:	Ajmaline
Systematic Name:	(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol
RefMet Name:	Ajmaline
Synonyms:	[PubChem Synonyms]
Exact Mass:	326.1994 (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:	C20H26N2O2
InChIKey:	CJDRUOGAGYHKKD-HEFSZTOGSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Ajmaline-sarpagine alkaloids [C0001794]
ClassyFire subclass:	Ajmaline-sarpagine alkaloids [C0001794]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)c1ccccc1N4C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441080
CHEBI ID:	28462
HMDB ID:	HMDB0015495
KEGG ID:	C06542
Chemspider ID:	10145712
EPA CompTox DB:	DTXCID80209958
Plant Metabolite Hub(Pmhub):	MS000001379

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