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 [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives [C0001290]
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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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	178.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	79.11 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	1.25
Molar Refractivity:	58.06
Fraction sp3 Carbons:	0.18
sp3 Carbons:	2

Human Pathway links:

REACTOME pathways containing this metabolite

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