Showing Compound 7-Methylguanine (FDB022305)

Record Information

Version

1.0

Creation date

2011-09-21 00:11:50 UTC

Update date

2015-10-09 22:32:41 UTC

Primary ID

FDB022305

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

7-Methylguanine

Description

7-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 Number

578-76-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
2-Amino-1,7-dihydro-7-methyl-6H-purin-6-one	ChEBI
2-amino-1,7-dihydro-7-Methyl-6H-purin-6-one	ChEBI
2-Amino-1,7-dihydroxy-7-methyl-6H-purine-6-one	HMDB
2-amino-1,7-dihydroxy-7-methyl-6H-purine-6-one	hmdb
2-Amino-6-hydroxy-7-methylpurine	HMDB
2-Amino-7-methylhypoxanthine	ChEBI
7-Methyl-guanine	HMDB
7-methyl-Guanine	hmdb
7-Methyl-guanine (8ci)	HMDB
7-methyl-Guanine (8CI)	hmdb

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.12 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.37	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.8 m³·mol⁻¹	ChemAxon
Polarizability	15.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H7N5O

IUPAC name

2-amino-7-methyl-6,7-dihydro-3H-purin-6-one

InChI Identifier

InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)

InChI Key

FZWGECJQACGGTI-UHFFFAOYSA-N

Isomeric SMILES

CN1C=NC2=C1C(=O)N=C(N)N2

Average Molecular Weight

165.1527

Monoisotopic Molecular Weight

165.065059871

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

7-methylguanine (CHEBI:28664 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Cell and elements:

Cell:

White blood cell

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	7-Methylguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bi-2900000000-b0a95cd14f249c667450	Spectrum
Predicted GC-MS	7-Methylguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	7-Methylguanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0900000000-9467edfe6e5fe41d80c7	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0002-0900000000-248230263bb02a17634d	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9000000000-64ba12b6ac3ae920980e	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0900000000-6d69b62500523e3dc3d0	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-0900000000-37d2717efb3cfd99a3a5	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4i-1900000000-9b6a6193e87ed7391bfd	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0a4i-2900000000-8bc29ce14fc996e59b37	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a4i-6900000000-b9b860095178bfbd4cd4	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00kb-1900000000-0d0f6cc2cd44562b2323	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00di-9500000000-80f25018b3b2b6146ab0	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-00di-9600000000-ab600e6988ac4e56e321	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-00dj-9400000000-e929965f6c63f59fcb15	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-014j-9000000000-fa82f4a1c9751a539c26	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-6d69b62500523e3dc3d0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-2105f1b548050728fb41	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-1900000000-9b6a6193e87ed7391bfd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-2900000000-8bc29ce14fc996e59b37	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-6900000000-b9b860095178bfbd4cd4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kb-1900000000-61125a8802327f88d32a	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-7bbf7f0a999ef7bf8afb	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-b6a2ab544a0f5c16da9b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9800000000-eee86daa744a6ab97786	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8ba30384438f851de3ff	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-f0d2b014e6cd3c2588c4	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-6fba35b30d5f7e144718	2016-09-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10883

ChEMBL ID

Not Available

KEGG Compound ID

C02242

Pubchem Compound ID

11361

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00897

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

MY6

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 7-Methylguanine (FDB022305)

Structure for FDB022305 (7-Methylguanine)