Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60904
Common Name:	GDP-D-glycero-alpha-D-manno-heptose
Systematic Name:	guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) dihydrogen diphosphate]
RefMet Name:	GDP-D-glycero-alpha-D-manno-heptose
Synonyms:	[PubChem Synonyms]
Exact Mass:	635.0877 (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:	C17H27N5O17P2
InChIKey:	HRUXIQZFNLQZQA-LNASZZQASA-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]
SMILES:	NC1NC(=O)c2[n]c[n]([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2N=1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135600932
CHEBI ID:	59969
Plant Metabolite Hub(Pmhub):	MS000027509

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