Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37106
Common Name:	Hypoxanthine
Systematic Name:	7H-purin-6-ol
RefMet Name:	Hypoxanthine
Synonyms:	[PubChem Synonyms]
Exact Mass:	136.0385 (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:	C5H4N4O
InChIKey:	FDGQSTZJBFJUBT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Imidazopyrimidines
ClassyFire subclass:	Purines and purine derivatives
ClassyFire direct parent:	Hypoxanthines
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1[nH]c2c(n1)nc[nH]c2=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:	135398638
CHEBI ID:	17368
HMDB ID:	HMDB0000157
KEGG ID:	C00262
Chemspider ID:	768
METLIN ID:	83
BMRB ID:	bmse000094
MetaCyc ID:	HYPOXANTHINE
NP-MRD ID(NMR):	NP0000434
EPA CompTox DB:	DTXCID6025983
Plant Metabolite Hub(Pmhub):	MS000000378

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	90.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.43 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.23
Molar Refractivity:	34.48
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.