Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49871
Common Name:	Glucosaminate
Systematic Name:	(2R,3R,4S,5R)-2-azanyl-3,4,5,6-tetrakis(oxidanyl)hexanoic acid
RefMet Name:	Glucosaminic acid
Synonyms:	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxy-hexanoic acid [PubChem Synonyms]
Exact Mass:	195.0743 (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:	C6H13NO6
InChIKey:	UFYKDFXCZBTLOO-TXICZTDVSA-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:	Alpha amino acids [C0002404]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73563
KEGG ID:	C03752
BMRB ID:	bmse000440
MetaCyc ID:	GLUCOSAMINATE
NP-MRD ID(NMR):	NP0002741
Plant Metabolite Hub(Pmhub):	MS000009586

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