Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37119
Common Name:	L-Histidine
Systematic Name:	(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
RefMet Name:	Histidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	155.0695 (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:	C6H9N3O2
InChIKey:	HNDVDQJCIGZPNO-YFKPBYRVSA-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:	Histidine and derivatives [C0004311]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(c1c[nH]cn1)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6274
CHEBI ID:	15971
HMDB ID:	HMDB0000177
KEGG ID:	C00135
Chemspider ID:	6038
METLIN ID:	21
BMRB ID:	bmse001015
MetaCyc ID:	HIS
NP-MRD ID(NMR):	NP0001101
Plant Metabolite Hub(Pmhub):	MS000000403
PhytoHub ID:	PHUB002343

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