Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53240
Common Name:	Karakoline
Systematic Name:	20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol
RefMet Name:	Karakoline
Synonyms:	Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-; Carmichaeline; Carmicheline; Karacoline; Karakoline [PubChem Synonyms]
Exact Mass:	377.2566 (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:	C22H35NO4
InChIKey:	HKQZUYOVMYOFIT-VHNBHZRZSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@]([C@@H](C[C@H]23)C14)([C@H]5[C@H]6O)O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441742
CHEBI ID:	6113
Plant Metabolite Hub(Pmhub):	MS000014013

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