Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38350
Common Name:	alpha-Glucose 1,6-bisphosphate
Systematic Name:	alpha-D-Glucopyranose 1,6-bisphosphate
RefMet Name:	Glucose 1,6-bisphosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	339.9961 (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:	C6H14O12P2
InChIKey:	RWHOZGRAXYWRNX-VFUOTHLCSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=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:	82400
CHEBI ID:	18148
HMDB ID:	HMDB0003514
KEGG ID:	C01231
Chemspider ID:	74362
BMRB ID:	bmse000087
MetaCyc ID:	ALPHA-GLUCOSE-16-BISPHOSPHATE
NP-MRD ID(NMR):	NP0000046
Plant Metabolite Hub(Pmhub):	MS000001253

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	245.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	205.51 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	12
logP:	-0.59
Molar Refractivity:	60.31
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

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