Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43616
Common Name:	Oxitriptan
Systematic Name:	(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
RefMet Name:	5-Hydroxy-tryptophan
Synonyms:	[PubChem Synonyms]
Exact Mass:	220.0848 (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:	C11H12N2O3
InChIKey:	LDCYZAJDBXYCGN-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Tryptamines and derivatives [C0000183]
ClassyFire direct parent:	Serotonins [C0001637]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(cc1O)c(C[C@@H](C(=O)O)N)c[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439280
CHEBI ID:	17780
HMDB ID:	HMDB0000472
KEGG ID:	C00643
Chemspider ID:	388413
BMRB ID:	bmse000457
MetaCyc ID:	5-HYDROXY-TRYPTOPHAN
Plant Metabolite Hub(Pmhub):	MS000000226

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	187.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	99.34 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	3
logP:	0.96
Molar Refractivity:	59.72
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