Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42455
Common Name:	D-Tryptophan
Systematic Name:	(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
RefMet Name:	D-Tryptophan
Synonyms:	[PubChem Synonyms]
Exact Mass:	204.0899 (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:	C11H12N2O2
InChIKey:	QIVBCDIJIAJPQS-SECBINFHSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indolyl carboxylic acids and derivatives
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(C[C@H](C(=O)O)N)c[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9060
CHEBI ID:	16296
HMDB ID:	HMDB0013609
KEGG ID:	C00525
Chemspider ID:	8707
MetaCyc ID:	D-TRYPTOPHAN
EPA CompTox DB:	DTXCID401418

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.