Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37376
Common Name:	Isoxanthopterin
Systematic Name:	2-amino-1,4,7,8-tetrahydropteridine-4,7-dione
RefMet Name:	Isoxanthopterin
Synonyms:	[PubChem Synonyms]
Exact Mass:	179.0443 (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:	C6H5N5O2
InChIKey:	GLKCOBIIZKYKFN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Pterins and derivatives [C0000110]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c(nc2c(c(nc(N)n2)O)n1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398700
CHEBI ID:	16713
HMDB ID:	HMDB0000704
KEGG ID:	C03975
Chemspider ID:	10277
METLIN ID:	5672
MetaCyc ID:	2-AMINO-47-DIHYDROXYPTERIDINE
NP-MRD ID(NMR):	NP0000886
EPA CompTox DB:	DTXCID60220787
Plant Metabolite Hub(Pmhub):	MS000000390

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	125.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.04 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	-0.59
Molar Refractivity:	42.87
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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