Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43687
Common Name:	Levonordefrin
Systematic Name:	4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol
RefMet Name:	Levonordefrin
Synonyms:	[PubChem Synonyms]
Exact Mass:	183.0895 (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:	C9H13NO3
InChIKey:	GEFQWZLICWMTKF-CDUCUWFYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
SMILES:	C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	164739
CHEBI ID:	128939
HMDB ID:	HMDB0015652
KEGG ID:	C11768
Chemspider ID:	144416
EPA CompTox DB:	DTXCID60198937
Plant Metabolite Hub(Pmhub):	MS000022560

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