Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70851
Common Name:	Spiredine
Systematic Name:	(2S)-5-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-7-oxo-2,3-dihydropyrano[3,4-b]pyrrol-1-ium-2-carboxylate
RefMet Name:	Spiredine
Synonyms:	C08711 [PubChem Synonyms]
Exact Mass:	353.1991 (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:	C22H27NO3
InChIKey:	SMCYLHSXVDDYCA-UXTSAHMASA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@]64[C@@H]3C(=O)[C@@H]1CC2[C@H]6N1CCOC51
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953914
KEGG ID:	C08711
EPA CompTox DB:	DTXCID201008102
Plant Metabolite Hub(Pmhub):	MS000021298

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