Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68773
Common Name:	alpha-Erythroidine
Systematic Name:	4-[(R)-hydroxy-[(2S,5R)-5-vinylquinuclidin-2-yl]methyl]quinolin-6-ol
RefMet Name:	alpha-Erythroidine
Synonyms:	C06531; AC1L9AI2; SureCN4883322 [PubChem Synonyms]
Exact Mass:	273.1365 (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:	C16H19NO3
InChIKey:	IXPDLJKEPLTCOU-FFSVYQOJSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Erythrina alkaloids [C0001782]
ClassyFire subclass:	Erythrinanes [C0002780]
ClassyFire direct parent:	Erythrinanes [C0002780]
SMILES:	CO[C@H]1C=CC2=CCN3CC[C@@H]4COC(=O)C=C4[C@]23C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441076
KEGG ID:	C06531
EPA CompTox DB:	DTXCID00964097
Plant Metabolite Hub(Pmhub):	MS000019208

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