Record Information
Version1.0
Creation date2011-09-21 00:11:50 UTC
Update date2015-10-09 22:32:41 UTC
Primary IDFDB022305
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Methylguanine
Description7-Methylguanine, also known as N7-me-g, belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 7-Methylguanine exists in all eukaryotes, ranging from yeast to plants to humans. 7-Methylguanine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 7-methylguanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 7-Methylguanine.
CAS Number578-76-7
Structure
Thumb
Synonyms
SynonymSource
2-Amino-1,7-dihydro-7-methyl-6H-purin-6-oneChEBI
2-Amino-7-methylhypoxanthineChEBI
N(7)-MethylguanineChEBI
2-Amino-1,7-dihydroxy-7-methyl-6H-purine-6-oneHMDB
2-Amino-6-hydroxy-7-methylpurineHMDB
7-Methyl-guanineHMDB
7-Methyl-guanine (8ci)HMDB
N-MethylguanineHMDB
N7-MethylguanineHMDB
7-Methylguanine, 14C-labeledHMDB
N2-MethylguanineHMDB
N7-Me-gHMDB
N(2)-MethylguanineHMDB
7-MethylguanineChEBI
2-amino-1,7-dihydro-7-Methyl-6H-purin-6-oneChEBI
2-amino-1,7-dihydroxy-7-methyl-6H-purine-6-onehmdb
7-methyl-Guaninehmdb
7-methyl-Guanine (8CI)hmdb
Predicted Properties
PropertyValueSource
Water Solubility6.12 g/LALOGPS
logP-0.62ALOGPS
logP-0.37ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.35ChemAxon
pKa (Strongest Basic)2.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.8 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7N5O
IUPAC name2-amino-7-methyl-6,7-dihydro-3H-purin-6-one
InChI IdentifierInChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
InChI KeyFZWGECJQACGGTI-UHFFFAOYSA-N
Isomeric SMILESCN1C=NC2=C1C(=O)N=C(N)N2
Average Molecular Weight165.1527
Monoisotopic Molecular Weight165.065059871
Classification
Description Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentHypoxanthines
Alternative Parents
Substituents
  • 6-oxopurine
  • Hypoxanthine
  • Aminopyrimidine
  • Pyrimidone
  • N-substituted imidazole
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-Methylguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bi-2900000000-b0a95cd14f249c667450Spectrum
Predicted GC-MS7-Methylguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-Methylguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-03di-0900000000-6d69b62500523e3dc3d0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-03di-0900000000-37d2717efb3cfd99a3a5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0a4i-1900000000-9b6a6193e87ed7391bfdSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0a4i-2900000000-8bc29ce14fc996e59b37Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0a4i-6900000000-b9b860095178bfbd4cd4Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0900000000-6d69b62500523e3dc3d0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0900000000-2105f1b548050728fb41Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-1900000000-9b6a6193e87ed7391bfdSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-2900000000-8bc29ce14fc996e59b37Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-6900000000-b9b860095178bfbd4cd4Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-c64af20070e7df477027Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0a4i-6900000000-23c5e399ce7807914eceSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-2974101ec42c9398ae0eSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-6f0fe1c2283289071712Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-0900000000-9467edfe6e5fe41d80c7Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0002-0900000000-248230263bb02a17634dSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9000000000-64ba12b6ac3ae920980eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-00kb-1900000000-0d0f6cc2cd44562b2323Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-00di-9500000000-80f25018b3b2b6146ab0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-00di-9600000000-ab600e6988ac4e56e321Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-00dj-9400000000-e929965f6c63f59fcb15Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-014j-9000000000-fa82f4a1c9751a539c26Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00kb-1900000000-61125a8802327f88d32aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9500000000-80f25018b3b2b6146ab0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9600000000-8ea90be38587918e7552Spectrum
NMRNot Available
ChemSpider ID10883
ChEMBL IDNot Available
KEGG Compound IDC02242
Pubchem Compound ID11361
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00897
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDMY6
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
DNA-3-methyladenine glycosylaseMPGP29372
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference