Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:48 UTC
HMDB IDHMDB0000403
Secondary Accession Numbers
  • HMDB00403
Metabolite Identification
Common Name2-Hydroxyadenine
Description2-Hydroxyadenine, also known as 2-OH-ade or isoguanine, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 2-Hydroxyadenine 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 2-hydroxyadenine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Hydroxyadenine.
Structure
Data?1676999688
Synonyms
ValueSource
2-OxoadenineChEBI
6-Amino-1,3-dihydro-2H-purin-2-oneChEBI
6-Amino-3,7-dihydro-purin-2-oneChEBI
6-Amino-3,9-dihydro-2H-purin-2-oneChEBI
6-Amino-7H-purin-2-olChEBI
6-Amino-9H-purin-2-olChEBI
2-Hydroxy-6-aminopurineHMDB
2-OxyadenineHMDB
6-Amino-2-hydroxypurineHMDB
6-Amino-3,7(9)-dihydro-purin-2-oneHMDB
IsoguanineHMDB
2-OH-AdeHMDB
CrotonosideHMDB
2-HydroxyadenineChEBI
Chemical FormulaC5H5N5O
Average Molecular Weight151.1261
Monoisotopic Molecular Weight151.049409807
IUPAC Name6-amino-7H-purin-2-ol
Traditional Name2-hydroxy-6-aminopurine
CAS Registry Number3373-53-3
SMILES
NC1=NC(O)=NC2=C1NC=N2
InChI Identifier
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
InChI KeyDRAVOWXCEBXPTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. 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 Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • Hydroxypyrimidine
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 360 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.062 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg121.03930932474
[M+H]+MetCCS_train_pos126.97930932474
[M-H]-Not Available121.039http://allccs.zhulab.cn/database/detail?ID=AllCCS00000323
[M+H]+Not Available126.944http://allccs.zhulab.cn/database/detail?ID=AllCCS00000323
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.06 g/LALOGPS
logP-0.65ALOGPS
logP-0.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.78ChemAxon
pKa (Strongest Basic)2.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.71 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.15 m³·mol⁻¹ChemAxon
Polarizability13.36 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]+130.47831661259
DarkChem[M-H]-130.29231661259
AllCCS[M+H]+132.83132859911
AllCCS[M-H]-126.22732859911
DeepCCS[M+H]+130.50730932474
DeepCCS[M-H]-127.72530932474
DeepCCS[M-2H]-164.57630932474
DeepCCS[M+Na]+139.4830932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-126.232859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-128.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxyadenineNC1=NC(O)=NC2=C1NC=N22833.7Standard polar33892256
2-HydroxyadenineNC1=NC(O)=NC2=C1NC=N22091.2Standard non polar33892256
2-HydroxyadenineNC1=NC(O)=NC2=C1NC=N21918.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyadenine,1TMS,isomer #1C[Si](C)(C)OC1=NC(N)=C2[NH]C=NC2=N12019.2Semi standard non polar33892256
2-Hydroxyadenine,1TMS,isomer #2C[Si](C)(C)NC1=NC(O)=NC2=C1[NH]C=N22196.1Semi standard non polar33892256
2-Hydroxyadenine,1TMS,isomer #3C[Si](C)(C)N1C=NC2=NC(O)=NC(N)=C212089.7Semi standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #1C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1[NH]C=N22053.7Semi standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #1C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1[NH]C=N22079.9Standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #1C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1[NH]C=N23114.7Standard polar33892256
2-Hydroxyadenine,2TMS,isomer #2C[Si](C)(C)OC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C2097.0Semi standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #2C[Si](C)(C)OC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C2017.9Standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #2C[Si](C)(C)OC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C2778.8Standard polar33892256
2-Hydroxyadenine,2TMS,isomer #3C[Si](C)(C)N(C1=NC(O)=NC2=C1[NH]C=N2)[Si](C)(C)C2119.4Semi standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #3C[Si](C)(C)N(C1=NC(O)=NC2=C1[NH]C=N2)[Si](C)(C)C2143.8Standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #3C[Si](C)(C)N(C1=NC(O)=NC2=C1[NH]C=N2)[Si](C)(C)C2843.2Standard polar33892256
2-Hydroxyadenine,2TMS,isomer #4C[Si](C)(C)NC1=NC(O)=NC2=C1N([Si](C)(C)C)C=N22183.1Semi standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #4C[Si](C)(C)NC1=NC(O)=NC2=C1N([Si](C)(C)C)C=N22061.1Standard non polar33892256
2-Hydroxyadenine,2TMS,isomer #4C[Si](C)(C)NC1=NC(O)=NC2=C1N([Si](C)(C)C)C=N22683.7Standard polar33892256
2-Hydroxyadenine,3TMS,isomer #1C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N12029.2Semi standard non polar33892256
2-Hydroxyadenine,3TMS,isomer #1C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N12137.1Standard non polar33892256
2-Hydroxyadenine,3TMS,isomer #1C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[NH]C=NC2=N12698.5Standard polar33892256
2-Hydroxyadenine,3TMS,isomer #2C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1N([Si](C)(C)C)C=N22111.2Semi standard non polar33892256
2-Hydroxyadenine,3TMS,isomer #2C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1N([Si](C)(C)C)C=N22006.2Standard non polar33892256
2-Hydroxyadenine,3TMS,isomer #2C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1N([Si](C)(C)C)C=N22677.6Standard polar33892256
2-Hydroxyadenine,3TMS,isomer #3C[Si](C)(C)N(C1=NC(O)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C2128.3Semi standard non polar33892256
2-Hydroxyadenine,3TMS,isomer #3C[Si](C)(C)N(C1=NC(O)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C2196.1Standard non polar33892256
2-Hydroxyadenine,3TMS,isomer #3C[Si](C)(C)N(C1=NC(O)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C2457.0Standard polar33892256
2-Hydroxyadenine,4TMS,isomer #1C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2106.8Semi standard non polar33892256
2-Hydroxyadenine,4TMS,isomer #1C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2127.9Standard non polar33892256
2-Hydroxyadenine,4TMS,isomer #1C[Si](C)(C)OC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C2421.8Standard polar33892256
2-Hydroxyadenine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N)=C2[NH]C=NC2=N12280.3Semi standard non polar33892256
2-Hydroxyadenine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1[NH]C=N22403.6Semi standard non polar33892256
2-Hydroxyadenine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=NC2=NC(O)=NC(N)=C212359.7Semi standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1[NH]C=N22482.1Semi standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1[NH]C=N22439.3Standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1[NH]C=N23148.0Standard polar33892256
2-Hydroxyadenine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2497.1Semi standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2377.3Standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=NC(N)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2842.2Standard polar33892256
2-Hydroxyadenine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C2541.4Semi standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C2568.4Standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C2850.8Standard polar33892256
2-Hydroxyadenine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22612.2Semi standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22458.7Standard non polar33892256
2-Hydroxyadenine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22754.6Standard polar33892256
2-Hydroxyadenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12580.1Semi standard non polar33892256
2-Hydroxyadenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12755.1Standard non polar33892256
2-Hydroxyadenine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[NH]C=NC2=N12815.1Standard polar33892256
2-Hydroxyadenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22680.3Semi standard non polar33892256
2-Hydroxyadenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22629.2Standard non polar33892256
2-Hydroxyadenine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N22821.9Standard polar33892256
2-Hydroxyadenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C2744.5Semi standard non polar33892256
2-Hydroxyadenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C2783.7Standard non polar33892256
2-Hydroxyadenine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C2666.6Standard polar33892256
2-Hydroxyadenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2831.0Semi standard non polar33892256
2-Hydroxyadenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2925.6Standard non polar33892256
2-Hydroxyadenine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2743.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-c16950878c62efe1b98d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (1 TMS) - 70eV, Positivesplash10-0kmi-7930000000-f60855003c167d5a61422017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyadenine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyadenine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0udi-0900000000-42af2345f291c09317472012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyadenine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-053r-2900000000-20dc64d93a8160bc7cba2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Hydroxyadenine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0kai-9200000000-dd4e5a7f42bbde9a73622012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 10V, Positive-QTOFsplash10-0udi-0900000000-20dd242c9f0be41ca3b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 20V, Positive-QTOFsplash10-0udi-0900000000-0a5cc033a455487be2012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 40V, Positive-QTOFsplash10-0a59-9700000000-88fd5f0f4ed191155fca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 10V, Negative-QTOFsplash10-0udi-0900000000-db76d46c9a9e58708daf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 20V, Negative-QTOFsplash10-0pb9-1900000000-2c2e928303dd65e7b74a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 40V, Negative-QTOFsplash10-001l-9100000000-cba052229db1704e39342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 10V, Positive-QTOFsplash10-0udi-0900000000-361a2474138028086bb32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 20V, Positive-QTOFsplash10-0udi-0900000000-c0348939b06d3f4c02ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 40V, Positive-QTOFsplash10-0a4i-9400000000-23cc92eaf9fad62612b82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 10V, Negative-QTOFsplash10-0udi-0900000000-21c3d82f91283a8a49e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 20V, Negative-QTOFsplash10-0udi-2900000000-abe3ac9c0f2bdc1aff6c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyadenine 40V, Negative-QTOFsplash10-0006-9100000000-3ba35f09b305bcf5a6cd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified<1 nmol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022019
KNApSAcK IDC00050937
Chemspider ID69351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsoguanine
METLIN ID5392
PubChem Compound76900
PDB IDNot Available
ChEBI ID62462
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceHayashi, Taketo; Tamato, Toyomochi. Preparation of isoguanine. Jpn. Kokai Tokkyo Koho (1994), 3 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Olinski R, Zastawny T, Budzbon J, Skokowski J, Zegarski W, Dizdaroglu M: DNA base modifications in chromatin of human cancerous tissues. FEBS Lett. 1992 Sep 7;309(2):193-8. [PubMed:1324197 ]
  2. Arashidani K, Iwamoto-Tanaka N, Muraoka M, Kasai H: Genotoxicity of ribo- and deoxyribonucleosides of 8-hydroxyguanine, 5-hydroxycytosine, and 2-hydroxyadenine: induction of SCE in human lymphocytes and mutagenicity in Salmonella typhimurium TA 100. Mutat Res. 1998 Jul 17;403(1-2):223-7. [PubMed:9726022 ]