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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:47 UTC

Update Date

2023-02-21 17:16:35 UTC

HMDB ID

HMDB0003282

Secondary Accession Numbers

HMDB03282

Metabolite Identification

Common Name

1-Methylguanine

Description

1-Methylguanine is a naturally occurring modified purine derived from tRNA, found in elevated levels in the serum and urine of cancer patients (PMID:2413515 ). Increase of 1-methylguanine in the urine of colorectal tumor bearing patients, has been justified either by a more rapid turnover of nucleic acids in tumor tissue or by an increase in the extent of their methylation (PMID:9069642 ).

Structure

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

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      53.577 -25.321   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      50.909 -29.942   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      52.243 -27.631   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      56.368 -27.162   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      53.577 -29.942   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      56.368 -29.641   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      50.909 -26.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.243 -29.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      53.577 -26.861   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.910 -29.172   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      54.910 -27.631   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      57.266 -28.402   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    8                                                            
CONECT    3    7    8    9                                                  
CONECT    4   11   12                                                       
CONECT    5    8   10                                                       
CONECT    6   10   12                                                       
CONECT    7    3                                                            
CONECT    8    2    3    5                                                  
CONECT    9    1    3   11                                                  
CONECT   10    5    6   11                                                  
CONECT   11    4    9   10                                                  
CONECT   12    4    6                                                       
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
N1-Methylguanine	ChEBI
1-Methyl-(8ci)-guanine	HMDB
1-Methyl-guanine	HMDB
RRNA containing N1-methylguanine	HMDB

Chemical Formula

C₆H₇N₅O

Average Molecular Weight

165.1527

Monoisotopic Molecular Weight

165.065059871

IUPAC Name

2-amino-1-methyl-6,7-dihydro-1H-purin-6-one

Traditional Name

2-amino-1-methyl-7H-purin-6-one

CAS Registry Number

938-85-2

SMILES

CN1C(N)=NC2=C(NC=N2)C1=O

InChI Identifier

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

InChI Key

RFLVMTUMFYRZCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-oxopurines. These are purines that carry a C=O group at position 6. 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

6-oxopurines

Alternative Parents

Substituents

6-oxopurine
Pyrimidone
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methylguanine (CHEBI:21803 )
a small molecule (CPD0-1932 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0003282)

Source

Endogenous

Endogenous (HMDB: HMDB0003282)

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)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

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	64310 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.94 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	-0.88	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.23 m³·mol⁻¹	ChemAxon
Polarizability	15.36 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]+	136.686	31661259
DarkChem	[M-H]-	133.607	31661259
DeepCCS	[M+H]+	128.8	30932474
DeepCCS	[M-H]-	125.597	30932474
DeepCCS	[M-2H]-	162.67	30932474
DeepCCS	[M+Na]+	138.109	30932474
AllCCS	[M+H]+	135.6	32859911
AllCCS	[M+H-H2O]+	131.1	32859911
AllCCS	[M+NH4]+	139.7	32859911
AllCCS	[M+Na]+	140.9	32859911
AllCCS	[M-H]-	131.3	32859911
AllCCS	[M+Na-2H]-	132.0	32859911
AllCCS	[M+HCOO]-	132.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.56 minutes	32390414
Predicted by Siyang on May 30, 2022	9.1506 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.31 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	60.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	416.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	320.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	55.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	289.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	267.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	201.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	595.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	99.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	685.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	689.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	252.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	188.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methylguanine	CN1C(N)=NC2=C(NC=N2)C1=O	2748.5	Standard polar	33892256
1-Methylguanine	CN1C(N)=NC2=C(NC=N2)C1=O	2050.7	Standard non polar	33892256
1-Methylguanine	CN1C(N)=NC2=C(NC=N2)C1=O	2295.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methylguanine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C([NH]C=N2)C1=O	2095.8	Semi standard non polar	33892256
1-Methylguanine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C([NH]C=N2)C1=O	2215.5	Standard non polar	33892256
1-Methylguanine,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C([NH]C=N2)C1=O	3181.1	Standard polar	33892256
1-Methylguanine,1TMS,isomer #2	CN1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2056.0	Semi standard non polar	33892256
1-Methylguanine,1TMS,isomer #2	CN1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2144.9	Standard non polar	33892256
1-Methylguanine,1TMS,isomer #2	CN1C(N)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	3008.1	Standard polar	33892256
1-Methylguanine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C([NH]C=N2)C1=O	2013.6	Semi standard non polar	33892256
1-Methylguanine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C([NH]C=N2)C1=O	2214.0	Standard non polar	33892256
1-Methylguanine,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C([NH]C=N2)C1=O	2909.2	Standard polar	33892256
1-Methylguanine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2115.5	Semi standard non polar	33892256
1-Methylguanine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2118.0	Standard non polar	33892256
1-Methylguanine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2775.2	Standard polar	33892256
1-Methylguanine,3TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2086.6	Semi standard non polar	33892256
1-Methylguanine,3TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2190.8	Standard non polar	33892256
1-Methylguanine,3TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C)C=N2	2490.4	Standard polar	33892256
1-Methylguanine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C([NH]C=N2)C1=O	2318.6	Semi standard non polar	33892256
1-Methylguanine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C([NH]C=N2)C1=O	2380.5	Standard non polar	33892256
1-Methylguanine,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C([NH]C=N2)C1=O	3189.3	Standard polar	33892256
1-Methylguanine,1TBDMS,isomer #2	CN1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2339.1	Semi standard non polar	33892256
1-Methylguanine,1TBDMS,isomer #2	CN1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2309.6	Standard non polar	33892256
1-Methylguanine,1TBDMS,isomer #2	CN1C(N)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	3078.3	Standard polar	33892256
1-Methylguanine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C([NH]C=N2)C1=O	2412.9	Semi standard non polar	33892256
1-Methylguanine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C([NH]C=N2)C1=O	2629.3	Standard non polar	33892256
1-Methylguanine,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C([NH]C=N2)C1=O	2902.7	Standard polar	33892256
1-Methylguanine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2552.4	Semi standard non polar	33892256
1-Methylguanine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2514.7	Standard non polar	33892256
1-Methylguanine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2831.5	Standard polar	33892256
1-Methylguanine,3TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2689.3	Semi standard non polar	33892256
1-Methylguanine,3TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2829.9	Standard non polar	33892256
1-Methylguanine,3TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N([Si](C)(C)C(C)(C)C)C=N2	2694.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methylguanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-1900000000-45dafb47231261a33e34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-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 - 1-Methylguanine Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-014i-0900000000-e0f3b732f335f66f7219	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-001j-1900000000-b84f791d4a4bc8151328	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methylguanine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-016r-9000000000-50d063af89477717240c	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 10V, Positive-QTOF	splash10-014i-0900000000-b4eedcd30b62cd8b922a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 20V, Positive-QTOF	splash10-014i-0900000000-78d5a20571bea640c96d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 40V, Positive-QTOF	splash10-053u-9100000000-62d84fcae8d967f0c60c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 10V, Negative-QTOF	splash10-03di-0900000000-5e14e1adacea2bac4677	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 20V, Negative-QTOF	splash10-03di-0900000000-62ed5e872e13f95fff3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 40V, Negative-QTOF	splash10-066u-9100000000-a6303b778bf2e8212173	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 10V, Positive-QTOF	splash10-014i-0900000000-7f20cf9333bbb1eb98e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 20V, Positive-QTOF	splash10-014i-0900000000-deea321d76dc8808ec21	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 40V, Positive-QTOF	splash10-05o0-9300000000-f70bf250b22aa781870f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 10V, Negative-QTOF	splash10-03di-0900000000-11e5406fb2e0acd600c0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 20V, Negative-QTOF	splash10-0a4i-3900000000-d42166d37275a2e5655b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylguanine 40V, Negative-QTOF	splash10-014i-9200000000-3c1e78a8e0f4457f1b8b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylguanine

METLIN ID

3778

PubChem Compound

70315

PDB ID

Not Available

ChEBI ID

21803

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Mills GC, Schmalstieg FC, Goldblum RM: Urinary excretion of modified purines and nucleosides in immunodeficient children. Biochem Med. 1985 Aug;34(1):37-51. [PubMed:4052062 ]
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 ]
Di Pietro MC, Vannoni D, Leoncini R, Liso G, Guerranti R, Marinello E: Determination of urinary methylated purine pattern by high-performance liquid chromatography. J Chromatogr B Biomed Sci Appl. 2001 Feb 10;751(1):87-92. [PubMed:11232859 ]
Kerr SJ: Induction of adipocyte formation in 10T1/2 cells by 1-methylguanine and 7-methylguanine. Tumour Biol. 1985;6(2):115-21. [PubMed:2413515 ]

Showing metabocard for 1-Methylguanine (HMDB0003282)

MOL for HMDB0003282 (1-Methylguanine)

3D MOL for HMDB0003282 (1-Methylguanine)

3D SDF for HMDB0003282 (1-Methylguanine)

3D-SDF for HMDB0003282 (1-Methylguanine)

PDB for HMDB0003282 (1-Methylguanine)

3D PDB for HMDB0003282 (1-Methylguanine)

SMILES for HMDB0003282 (1-Methylguanine)

INCHI for HMDB0003282 (1-Methylguanine)

Structure for HMDB0003282 (1-Methylguanine)

3D Structure for HMDB0003282 (1-Methylguanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra