Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37631
Common Name:	Guanosine diphosphate mannose
Systematic Name:	{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid
RefMet Name:	GDP-mannose
Synonyms:	[PubChem Synonyms]
Exact Mass:	605.0772 (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:	C16H25N5O16P2
InChIKey:	MVMSCBBUIHUTGJ-GDJBGNAASA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine nucleotide sugars [C0001293]
ClassyFire direct parent:	Purine nucleotide sugars [C0001293]
Massbank MS spectra:	View MS spectra
SMILES:	NC1NC(=O)c2[n]c[n]([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2N=1
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:	135398627
CHEBI ID:	15820
HMDB ID:	HMDB0001163
KEGG ID:	C00096
Chemspider ID:	17372
METLIN ID:	6045
MetaCyc ID:	GDP-MANNOSE
Plant Metabolite Hub(Pmhub):	MS000001109

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	438.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	335.86 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	19
logP:	-0.68
Molar Refractivity:	124.87
Fraction sp3 Carbons:	0.69
sp3 Carbons:	11

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