Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37580
Common Name:	N-Acetyl-D-Glucosamine 6-Phosphate
Systematic Name:	{[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid
RefMet Name:	N-Acetyl-glucosamine 6-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	301.0563 (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:	C8H16NO9P
InChIKey:	BRGMHAYQAZFZDJ-RTRLPJTCSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Acylaminosugars [C0000146]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](COP(=O)(O)O)OC1O)O)O
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:	440996
CHEBI ID:	15784
HMDB ID:	HMDB0001062
KEGG ID:	C00357
Chemspider ID:	389821
METLIN ID:	5975
NP-MRD ID(NMR):	NP0002652
Plant Metabolite Hub(Pmhub):	MS000009534

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	241.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	167.85 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	9
logP:	-0.90
Molar Refractivity:	61.27
Fraction sp3 Carbons:	0.88
sp3 Carbons:	7

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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