Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37617
Common Name:	6-Phosphonoglucono-D-lactone
Systematic Name:	{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methoxy}phosphonic acid
RefMet Name:	6-Phosphonoglucono-D-lactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	258.0141 (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:	C6H11O9P
InChIKey:	IJOJIVNDFQSGAB-SQOUGZDYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Hexose phosphates [C0002260]
SMILES:	C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)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:	439452
CHEBI ID:	16938
HMDB ID:	HMDB0001127
KEGG ID:	C01236
Chemspider ID:	388559
METLIN ID:	6022
MetaCyc ID:	D-6-P-GLUCONO-DELTA-LACTONE
Plant Metabolite Hub(Pmhub):	MS000017166

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	196.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	155.82 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	-1.12
Molar Refractivity:	48.16
Fraction sp3 Carbons:	0.83
sp3 Carbons:	5

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