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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:48 UTC

HMDB ID

HMDB0001566

Secondary Accession Numbers

HMDB01566

Metabolite Identification

Common Name

3-Methylguanine

Description

3-Methylguanine belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. 3-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 3-methylguanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methylguanine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      24.727 -15.475   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      24.727 -20.095   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      27.518 -17.316   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      27.518 -19.795   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      23.393 -17.785   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      22.059 -20.095   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.060 -19.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.060 -17.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.393 -19.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.727 -17.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.727 -21.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.416 -18.555   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    7    9   11                                                  
CONECT    3    8   12                                                       
CONECT    4    7   12                                                       
CONECT    5    9   10                                                       
CONECT    6    9                                                            
CONECT    7    2    4    8                                                  
CONECT    8    3    7   10                                                  
CONECT    9    2    5    6                                                  
CONECT   10    1    5    8                                                  
CONECT   11    2                                                            
CONECT   12    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(3)-Methylguanine	ChEBI
2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one	Kegg
3-Methyl-guanine	HMDB
7-dihydro-3-Methyl-2-amino-3-6H-purin-6-one	HMDB
7-dihydro-3-Methyl-2-amino-3-6H-purin-6-one (9ci)	HMDB
N3-Methylguanine	HMDB
3-Methylguanine	MeSH

Chemical Formula

C₆H₇N₅O

Average Molecular Weight

165.1527

Monoisotopic Molecular Weight

165.065059871

IUPAC Name

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

Traditional Name

N(3)-methylguanine

CAS Registry Number

2958-98-7

SMILES

CN1C2=C(NC=N2)C(=O)N=C1N

InChI Identifier

InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)

InChI Key

XHBSBNYEHDQRCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Purines and purine derivatives

Alternative Parents

Substituents

Purine
Hydroxypyrimidine
Pyrimidine
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-methylguanine (CHEBI:27564 )
a small molecule (CPD-13319 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001566)

Source

Endogenous

Endogenous (HMDB: HMDB0001566)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.05 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	1.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.14 m³·mol⁻¹	ChemAxon
Polarizability	15.33 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	133.602	31661259
DarkChem	[M-H]-	133.893	31661259
AllCCS	[M+H]+	135.458	32859911
AllCCS	[M-H]-	131.209	32859911
DeepCCS	[M+H]+	132.341	30932474
DeepCCS	[M-H]-	130.041	30932474
DeepCCS	[M-2H]-	165.243	30932474
DeepCCS	[M+Na]+	139.251	30932474
AllCCS	[M+H]+	135.5	32859911
AllCCS	[M+H-H2O]+	131.0	32859911
AllCCS	[M+NH4]+	139.6	32859911
AllCCS	[M+Na]+	140.8	32859911
AllCCS	[M-H]-	131.2	32859911
AllCCS	[M+Na-2H]-	132.0	32859911
AllCCS	[M+HCOO]-	132.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylguanine	CN1C2=C(NC=N2)C(=O)N=C1N	2632.7	Standard polar	33892256
3-Methylguanine	CN1C2=C(NC=N2)C(=O)N=C1N	1979.5	Standard non polar	33892256
3-Methylguanine	CN1C2=C(NC=N2)C(=O)N=C1N	2290.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methylguanine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC(=O)C2=C1N=C[NH]2	2105.1	Semi standard non polar	33892256
3-Methylguanine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC(=O)C2=C1N=C[NH]2	2121.6	Standard non polar	33892256
3-Methylguanine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC(=O)C2=C1N=C[NH]2	3139.5	Standard polar	33892256
3-Methylguanine,1TMS,isomer #2	CN1C(N)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2080.8	Semi standard non polar	33892256
3-Methylguanine,1TMS,isomer #2	CN1C(N)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2112.4	Standard non polar	33892256
3-Methylguanine,1TMS,isomer #2	CN1C(N)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2974.3	Standard polar	33892256
3-Methylguanine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=C1N=C[NH]2	2026.9	Semi standard non polar	33892256
3-Methylguanine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=C1N=C[NH]2	2181.2	Standard non polar	33892256
3-Methylguanine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=C1N=C[NH]2	2847.1	Standard polar	33892256
3-Methylguanine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2080.8	Semi standard non polar	33892256
3-Methylguanine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2046.0	Standard non polar	33892256
3-Methylguanine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2752.9	Standard polar	33892256
3-Methylguanine,3TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2065.4	Semi standard non polar	33892256
3-Methylguanine,3TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2139.7	Standard non polar	33892256
3-Methylguanine,3TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C	2460.4	Standard polar	33892256
3-Methylguanine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=C[NH]2	2317.2	Semi standard non polar	33892256
3-Methylguanine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=C[NH]2	2318.1	Standard non polar	33892256
3-Methylguanine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=C[NH]2	3145.1	Standard polar	33892256
3-Methylguanine,1TBDMS,isomer #2	CN1C(N)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2337.9	Semi standard non polar	33892256
3-Methylguanine,1TBDMS,isomer #2	CN1C(N)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2268.2	Standard non polar	33892256
3-Methylguanine,1TBDMS,isomer #2	CN1C(N)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	3047.6	Standard polar	33892256
3-Methylguanine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=C[NH]2	2425.9	Semi standard non polar	33892256
3-Methylguanine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=C[NH]2	2570.4	Standard non polar	33892256
3-Methylguanine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=C[NH]2	2842.2	Standard polar	33892256
3-Methylguanine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2506.4	Semi standard non polar	33892256
3-Methylguanine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2458.9	Standard non polar	33892256
3-Methylguanine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2815.2	Standard polar	33892256
3-Methylguanine,3TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2655.4	Semi standard non polar	33892256
3-Methylguanine,3TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2790.7	Standard non polar	33892256
3-Methylguanine,3TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)C2=C1N=CN2[Si](C)(C)C(C)(C)C	2679.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylguanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ks-4900000000-89c964e93b806d54b24e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylguanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylguanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , negative-QTOF	splash10-03di-0900000000-c4ba0ed5b3ac83a6d773	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , negative-QTOF	splash10-0229-0900000000-af571ef129b2b3b3df91	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , negative-QTOF	splash10-00di-4900000000-9ca1b8bbcde0e92e9542	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , negative-QTOF	splash10-0006-9200000000-f270ece6f4adfadf299b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , negative-QTOF	splash10-00kf-9000000000-f60ca01e4c5c004b1e2e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , positive-QTOF	splash10-00kb-1900000000-f5ba70dcaf0333618ce0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , positive-QTOF	splash10-00di-9300000000-c9da84dbc7393cd52b91	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , positive-QTOF	splash10-00dj-9300000000-a69603f1c727d6e9b676	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , positive-QTOF	splash10-006t-9200000000-4fe8bf3a7624361a8258	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methylguanine LC-ESI-QQ , positive-QTOF	splash10-00kb-9000000000-c684cc4440c891627e86	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 10V, Positive-QTOF	splash10-014i-0900000000-e9b946da74da624a31e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 20V, Positive-QTOF	splash10-014i-0900000000-c6cb6f9878561963a5ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 40V, Positive-QTOF	splash10-0006-9000000000-2086b37308342d3b9796	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 10V, Negative-QTOF	splash10-03di-0900000000-bb41cab24a7d825ed51e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 20V, Negative-QTOF	splash10-03di-1900000000-708291e89fdfe380eb77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 40V, Negative-QTOF	splash10-0006-9100000000-365be27ae084e43e2c91	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 10V, Positive-QTOF	splash10-014i-0900000000-7f20cf9333bbb1eb98e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 20V, Positive-QTOF	splash10-014i-1900000000-159abc1d748adca9c71b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 40V, Positive-QTOF	splash10-00kk-9700000000-0e844a011c93edd3795b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 10V, Negative-QTOF	splash10-03di-0900000000-11e5406fb2e0acd600c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 20V, Negative-QTOF	splash10-03di-1900000000-d2b1245d26c22108718a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylguanine 40V, Negative-QTOF	splash10-0006-9100000000-1826d75f2a3b91e56c82	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022693

KNApSAcK ID

Not Available

Chemspider ID

68771

KEGG Compound ID

C02230

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylguanine

METLIN ID

Not Available

PubChem Compound

76292

PDB ID

Not Available

ChEBI ID

27564

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Itaya, Taisuke; Shioyama, Chieko; Kagatani, Seiya. Improved synthesis of 3-methylguanine. Chemical & Pharmaceutical Bulletin (1982), 30(9), 3392-4.

Material Safety Data Sheet (MSDS)

Not Available

General References

Porcelli B, Muraca LF, Frosi B, Marinello E, Vernillo R, De Martino A, Catinella S, Traldi P: Fast-atom bombardment mass spectrometry for mapping of endogenous methylated purine bases in urine extracts. Rapid Commun Mass Spectrom. 1997;11(4):398-404. [PubMed:9069642 ]

Enzymes

Enzyme Details

1. DNA-3-methyladenine glycosylase

General function:: Involved in catalytic activity
Specific function:: Hydrolysis of the deoxyribose N-glycosidic bond to excise 3-methyladenine, and 7-methylguanine from the damaged DNA polymer formed by alkylation lesions
Gene Name:: MPG
Uniprot ID:: P29372
Molecular weight:: 32868.4

Showing metabocard for 3-Methylguanine (HMDB0001566)

MOL for HMDB0001566 (3-Methylguanine)

3D MOL for HMDB0001566 (3-Methylguanine)

3D SDF for HMDB0001566 (3-Methylguanine)

3D-SDF for HMDB0001566 (3-Methylguanine)

PDB for HMDB0001566 (3-Methylguanine)

3D PDB for HMDB0001566 (3-Methylguanine)

SMILES for HMDB0001566 (3-Methylguanine)

INCHI for HMDB0001566 (3-Methylguanine)

Structure for HMDB0001566 (3-Methylguanine)

3D Structure for HMDB0001566 (3-Methylguanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes