Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41432
Common Name:	Guanosine 2',3'-cyclic phosphate
Systematic Name:	9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-3H-purin-6-one
RefMet Name:	2',3' cyclic GMP
Synonyms:	[PubChem Synonyms]
Exact Mass:	345.0474 (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:	C10H12N5O7P
InChIKey:	UASRYODFRYWBRC-UUOKFMHZSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Cyclic purine nucleotides [C0001491]
ClassyFire direct parent:	2',3'-cyclic purine nucleotides [C0001494]
SMILES:	C([C@@H]1[C@@H]2[C@H]([C@H](n3cnc4c3nc(N)[nH]c4=O)O1)OP(=O)(O)O2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398728
CHEBI ID:	28181
HMDB ID:	HMDB0011629
KEGG ID:	C06194
Chemspider ID:	83792
MetaCyc ID:	CPD-3709
Plant Metabolite Hub(Pmhub):	MS000019045

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	236.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	181.02 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	10
logP:	0.53
Molar Refractivity:	75.06
Fraction sp3 Carbons:	0.50
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