Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87137
Common Name:	Cyclomethyltryptophan
Systematic Name:	(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
RefMet Name:	Cyclomethyltryptophan
Synonyms:	[PubChem Synonyms]
Exact Mass:	216.0899 (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:	C12H12N2O2
InChIKey:	FSNCEEGOMTYXKY-JTQLQIEISA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyridoindoles [C0001213]
ClassyFire direct parent:	Beta carbolines [C0001914]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c1C[C@@H](C(=O)O)NCc1[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	449440
Chemspider ID:	395977

Calculated physicochemical properties:

No data available

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