Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37723
Common Name:	6-Phosphogluconic acid
Systematic Name:	(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid
RefMet Name:	6-Phosphogluconic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	276.0246 (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:	C6H13O10P
InChIKey:	BIRSGZKFKXLSJQ-SQOUGZDYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Monosaccharide phosphates
Massbank 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)O)O)O)O)OP(=O)(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:	91493
CHEBI ID:	48928
HMDB ID:	HMDB0001316
KEGG ID:	C00345
Chemspider ID:	82615
METLIN ID:	367
BMRB ID:	bmse000198
MetaCyc ID:	CPD-2961
NP-MRD ID(NMR):	NP0001413
Plant Metabolite Hub(Pmhub):	MS000009636

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	217.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	184.98 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	10
logP:	-1.60
Molar Refractivity:	51.92
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG 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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.