Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67917
Common Name:	Solanocapsine
Systematic Name:	1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-butane-2,3-diol
RefMet Name:	Solanocapsine
Synonyms:	Solanocapsin; NSC102622; NSC 102622 [PubChem Synonyms]
Exact Mass:	430.3559 (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:	C27H46N2O2
InChIKey:	ZPTJKUUQUDRHTL-USVRBAEFSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Other Sterol lipids [ST00]
SMILES:	C[C@@H]1C[C@]2(C([C@@H](C)C3[C@@H](CC4[C@@H]5CCC6C[C@H](CC[C@]6(C)C5CC[C@]34C)N)O2)NC1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701057
KEGG ID:	C10821
Plant Metabolite Hub(Pmhub):	MS000021946

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