Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41477
Common Name:	7-Aminomethyl-7-carbaguanine
Systematic Name:	2-amino-5-(aminomethyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
RefMet Name:	7-Aminomethyl-7-carbaguanine
Synonyms:	[PubChem Synonyms]
Exact Mass:	179.0807 (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:	C7H9N5O
InChIKey:	MEYMBLGOKYDGLZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolopyrimidines [C0001799]
ClassyFire subclass:	Pyrrolo[2,3-d]pyrimidines [C0004415]
ClassyFire direct parent:	Pyrrolo[2,3-d]pyrimidines [C0004415]
SMILES:	C(c1c[nH]c2c1c(=O)[nH]c(N)n2)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398563
CHEBI ID:	45126
HMDB ID:	HMDB0011690
KEGG ID:	C16675
Chemspider ID:	166
Plant Metabolite Hub(Pmhub):	MS000025320

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