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Showing metabocard for 8-Oxoguanine (HMDB0041820)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:40:56 UTC
Update Date2023-02-21 17:28:58 UTC
HMDB IDHMDB0041820
Secondary Accession Numbers
  • HMDB41820
Metabolite Identification
Common Name8-Oxoguanine
Description8-Oxoguanine belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 8-Oxoguanine 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 8-oxoguanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 8-Oxoguanine.
Structure
Data?1677000538
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041820 (8-Oxoguanine)


  Mrv1652304062013052D          

 12 13  0  0  0  0            999 V2000
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
Download

3D MOL for HMDB0041820 (8-Oxoguanine)

HMDB0041820
     RDKit          3D
8-Oxoguanine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.1759   -0.8432    0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.4265    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.9115   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.3312   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.6379   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.4385   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.5825   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.6225   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.8308   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.5780    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.9334    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.3022    0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -0.1465    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    3.3525   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.5708    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  5 14  1  0
 10 15  1  0
M  END
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3D SDF for HMDB0041820 (8-Oxoguanine)


  Mrv1652304062013052D          

 12 13  0  0  0  0            999 V2000
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041820

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=N)N=C2NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)

> <INCHI_KEY>
UBKVUFQGVWHZIR-UHFFFAOYSA-N

> <FORMULA>
C5H3N5O2

> <MOLECULAR_WEIGHT>
165.1096

> <EXACT_MASS>
165.028674365

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.506773411109998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2-imino-8,9-dihydro-2H-purin-8-one

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.6066196186666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.819764195607261

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.756185677738813

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9483928345829659

> <JCHEM_POLAR_SURFACE_AREA>
110.26000000000002

> <JCHEM_REFRACTIVITY>
47.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxoguanine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041820 (8-Oxoguanine)

HMDB0041820
     RDKit          3D
8-Oxoguanine
 15 16  0  0  0  0  0  0  0  0999 V2000
   -3.1759   -0.8432    0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.4265    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.9115   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.3312   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.6379   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.4385   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.5825   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141   -0.6225   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.8308   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.5780    0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.9334    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.3022    0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -0.1465    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    3.3525   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.5708    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  5 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0041820 (8-Oxoguanine)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    8    9                                                  
CONECT    3    1   10   11                                                  
CONECT    4    6    8   10                                                  
CONECT    5    7    9   12                                                  
CONECT    6    4                                                            
CONECT    7    1    5                                                       
CONECT    8    2    4                                                       
CONECT    9    2    5                                                       
CONECT   10    3    4                                                       
CONECT   11    3                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0041820 (8-Oxoguanine)

COMPND    HMDB0041820
HETATM    1  N1  UNL     1      -3.176  -0.843   0.530  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.981  -0.427   0.280  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.712   0.911  -0.117  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.522   1.331  -0.367  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.302   2.638  -0.750  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.634   0.438  -0.254  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.905   0.582  -0.438  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.614  -0.622  -0.189  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.861  -0.831  -0.274  1.00  0.00           O  
HETATM   10  N4  UNL     1       1.635  -1.578   0.184  1.00  0.00           N  
HETATM   11  C5  UNL     1       0.360  -0.933   0.152  1.00  0.00           C  
HETATM   12  N5  UNL     1      -0.843  -1.302   0.390  1.00  0.00           N  
HETATM   13  H1  UNL     1      -3.944  -0.147   0.426  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.311   3.353  -0.012  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.781  -2.571   0.439  1.00  0.00           H  
CONECT    1    2    2   13
CONECT    2    3   12
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   14
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   15
CONECT   11   12   12
END
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SMILES for HMDB0041820 (8-Oxoguanine)

OC1=NC(=N)N=C2NC(=O)N=C12
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INCHI for HMDB0041820 (8-Oxoguanine)

InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-1H-purine-6,8-dioneHMDB
8-OxyguanineHMDB
Chemical FormulaC5H3N5O2
Average Molecular Weight165.1096
Monoisotopic Molecular Weight165.028674365
IUPAC Name6-hydroxy-2-imino-8,9-dihydro-2H-purin-8-one
Traditional Name8-oxoguanine
CAS Registry Number82014-86-6
SMILES
OC1=NC(=N)N=C2NC(=O)N=C12
InChI Identifier
InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)
InChI KeyUBKVUFQGVWHZIR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. 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 ParentPurinones
Alternative Parents
Substituents
  • Purinone
  • Hydropyrimidine
  • 2,5-dihydropyrimidine
  • 3-imidazoline
  • Carbonic acid derivative
  • Amidine
  • Carboxylic acid amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP-0.98ALOGPS
logP-0.61ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area110.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability13.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.931661259
DarkChem[M-H]-130.44331661259
DeepCCS[M-2H]-169.21930932474
DeepCCS[M+Na]+144.6130932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.432859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-129.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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.-0.05 minutes32390414
Predicted by Siyang on May 30, 202210.534 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.98 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid88.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1143.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid377.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid73.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid242.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid90.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid275.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid394.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)412.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid712.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid151.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1028.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid242.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate770.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA242.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water286.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-OxoguanineOC1=NC(=N)N=C2NC(=O)N=C123515.0Standard polar33892256
8-OxoguanineOC1=NC(=N)N=C2NC(=O)N=C122097.0Standard non polar33892256
8-OxoguanineOC1=NC(=N)N=C2NC(=O)N=C122017.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Oxoguanine,1TMS,isomer #1C[Si](C)(C)OC1=NC(=N)N=C2NC(=O)N=C212276.6Semi standard non polar33892256
8-Oxoguanine,1TMS,isomer #2C[Si](C)(C)N=C1N=C(O)C2=NC(=O)NC2=N12241.2Semi standard non polar33892256
8-Oxoguanine,1TMS,isomer #3C[Si](C)(C)N1C(=O)N=C2C(O)=NC(=N)N=C212193.1Semi standard non polar33892256
8-Oxoguanine,2TMS,isomer #1C[Si](C)(C)N=C1N=C2NC(=O)N=C2C(O[Si](C)(C)C)=N12248.3Semi standard non polar33892256
8-Oxoguanine,2TMS,isomer #1C[Si](C)(C)N=C1N=C2NC(=O)N=C2C(O[Si](C)(C)C)=N12049.3Standard non polar33892256
8-Oxoguanine,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N=C2C1=NC(=O)N2[Si](C)(C)C2173.2Semi standard non polar33892256
8-Oxoguanine,2TMS,isomer #2C[Si](C)(C)OC1=NC(=N)N=C2C1=NC(=O)N2[Si](C)(C)C2050.4Standard non polar33892256
8-Oxoguanine,2TMS,isomer #3C[Si](C)(C)N=C1N=C(O)C2=NC(=O)N([Si](C)(C)C)C2=N12110.7Semi standard non polar33892256
8-Oxoguanine,2TMS,isomer #3C[Si](C)(C)N=C1N=C(O)C2=NC(=O)N([Si](C)(C)C)C2=N12098.7Standard non polar33892256
8-Oxoguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C2=N12133.6Semi standard non polar33892256
8-Oxoguanine,3TMS,isomer #1C[Si](C)(C)N=C1N=C(O[Si](C)(C)C)C2=NC(=O)N([Si](C)(C)C)C2=N12032.3Standard non polar33892256
8-Oxoguanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(=N)N=C2NC(=O)N=C212403.7Semi standard non polar33892256
8-Oxoguanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=NC(=O)NC2=N12407.5Semi standard non polar33892256
8-Oxoguanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(=O)N=C2C(O)=NC(=N)N=C212337.2Semi standard non polar33892256
8-Oxoguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C2NC(=O)N=C2C(O[Si](C)(C)C(C)(C)C)=N12502.3Semi standard non polar33892256
8-Oxoguanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C2NC(=O)N=C2C(O[Si](C)(C)C(C)(C)C)=N12505.0Standard non polar33892256
8-Oxoguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N=C2C1=NC(=O)N2[Si](C)(C)C(C)(C)C2428.2Semi standard non polar33892256
8-Oxoguanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(=N)N=C2C1=NC(=O)N2[Si](C)(C)C(C)(C)C2510.2Standard non polar33892256
8-Oxoguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C2=N12457.3Semi standard non polar33892256
8-Oxoguanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1N=C(O)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C2=N12557.3Standard non polar33892256
8-Oxoguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C2=N12583.2Semi standard non polar33892256
8-Oxoguanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N=C(O[Si](C)(C)C(C)(C)C)C2=NC(=O)N([Si](C)(C)C(C)(C)C)C2=N12651.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Oxoguanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-2900000000-e99f3dd9822e1a78a4cb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Oxoguanine GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9870000000-c791b36d46cd9f79af832017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Oxoguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Oxoguanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 10V, Positive-QTOFsplash10-014i-0900000000-49fdcb115c2330bfaba42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 20V, Positive-QTOFsplash10-014i-0900000000-5f8e486e356c71e326362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 40V, Positive-QTOFsplash10-01b9-1900000000-347bd9e7e8ffaf28fcd02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 10V, Negative-QTOFsplash10-03di-1900000000-ec51c8ce6fdbaa61f9a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 20V, Negative-QTOFsplash10-0006-9300000000-af4aa5c1323cb084f11b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 40V, Negative-QTOFsplash10-0006-9000000000-d66d571572d63a2491582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 10V, Negative-QTOFsplash10-03di-0900000000-e6ab8887b99ffd819d242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 20V, Negative-QTOFsplash10-03di-0900000000-e6ab8887b99ffd819d242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 40V, Negative-QTOFsplash10-03dl-6900000000-dcce14ef4d49b9ac36d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 10V, Positive-QTOFsplash10-014i-0900000000-6783a1f89318f3eb168a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 20V, Positive-QTOFsplash10-014i-0900000000-6783a1f89318f3eb168a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Oxoguanine 40V, Positive-QTOFsplash10-014i-9500000000-102b909edd37935ce4e22021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111670
KNApSAcK IDNot Available
Chemspider ID106574
KEGG Compound IDC20155
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link8-Oxoguanine
METLIN IDNot Available
PubChem Compound119315
PDB IDOXG
ChEBI ID44605
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available