Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37911
Common Name:	Theophylline
Systematic Name:	1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
RefMet Name:	Theophylline
Synonyms:	[PubChem Synonyms]
Exact Mass:	180.0647 (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:	C7H8N4O2
InChIKey:	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Imidazopyrimidines
ClassyFire subclass:	Purines and purine derivatives
ClassyFire direct parent:	Xanthines
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1c2c(c(=O)n(C)c1=O)[nH]cn2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2153
CHEBI ID:	28177
HMDB ID:	HMDB0001889
KEGG ID:	C07130
Chemspider ID:	2068
METLIN ID:	1458
MetaCyc ID:	CPD-12479
NP-MRD ID(NMR):	NP0000929
EPA CompTox DB:	DTXCID001336
Plant Metabolite Hub(Pmhub):	MS000000002
PhytoHub ID:	PHUB000791

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.