Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68344
Common Name:	DIZOCILPINE
Systematic Name:	(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile
Synonyms:	CHEBI:132408; MK 801; Lopac-M-107; Lopac-M-108; Prestwick0_000109 [PubChem Synonyms]
Exact Mass:	221.1204 (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:	C16H15N
InChIKey:	LBOJYSIDWZQNJS-CVEARBPZSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Dibenzocycloheptenes [C0000019]
ClassyFire subclass:	Dibenzocycloheptenes [C0000019]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@]12c3ccccc3C[C@H](c3ccccc13)N2
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	180081
KEGG ID:	C13737
Plant Metabolite Hub(Pmhub):	MS000023334

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