Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49923
Common Name:	Lenticin
Systematic Name:	(2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
RefMet Name:	Lenticin
Synonyms:	(2S)-3-(1H-indol-3-yl)-2-(trimethylammonio)propionate [PubChem Synonyms]
Exact Mass:	246.1400 (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:	C14H18N2O2
InChIKey:	AOHCBEAZXHZMOR-ZDUSSCGKSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
MoNA MS spectra:	View MS spectra
SMILES:	C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442106
HMDB ID:	HMDB0061115
KEGG ID:	C09213
Plant Metabolite Hub(Pmhub):	MS000007652

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