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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-10-30 10:32:48 UTC
Update Date2021-09-14 15:40:09 UTC
HMDB IDHMDB0059593
Secondary Accession Numbers
  • HMDB59593
Metabolite Identification
Common Name2-hydroxy-dATP
Description2-hydroxy-dATP, also known as 2-HO-dATP or D(isogtp), belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. 2-hydroxy-dATP is a moderately basic compound (based on its pKa). A purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine.
Structure
Data?1563865952
Synonyms
ValueSource
2'-Deoxy-2-hydroxyadenosine 5'-(tetrahydrogen triphosphate)ChEBI
2'-Deoxy-2-hydroxyadenosine triphosphateChEBI
2'-Deoxyisoguanosine triphosphateChEBI
2-HO-dATPChEBI
2-OH-dATPChEBI
D(IsoGTP)ChEBI
2-Hydroxy-2'-deoxyadenosine 5'-triphosphateKegg
2'-Deoxy-2-hydroxyadenosine 5'-(tetrahydrogen triphosphoric acid)Generator
2'-Deoxy-2-hydroxyadenosine triphosphoric acidGenerator
2'-Deoxyisoguanosine triphosphoric acidGenerator
2-Hydroxy-2'-deoxyadenosine 5'-triphosphoric acidGenerator
2-Hydroxydeoxyadenosine triphosphateHMDB
Chemical FormulaC10H16N5O13P3
Average Molecular Weight507.181
Monoisotopic Molecular Weight506.995745159
IUPAC Name({[({[(2R,3S,5R)-5-(6-amino-2-hydroxy-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Traditional Name({[(2R,3S,5R)-5-(6-amino-2-hydroxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C(N)N=C(O)N=C12
InChI Identifier
InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
InChI KeyUOACBPRDWRDEHJ-KVQBGUIXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine deoxyribonucleotides
Direct ParentPurine 2'-deoxyribonucleoside triphosphates
Alternative Parents
Substituents
  • Purine 2'-deoxyribonucleoside triphosphate
  • 6-aminopurine
  • Purinone
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Pyrimidone
  • Monoalkyl phosphate
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Amine
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
  • purine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:63208 )
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.95 g/LALOGPS
logP10(-0.44) g/LALOGPS
logP10(-3.7) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)1.59ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area279.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.23 m³·mol⁻¹ChemAxon
Polarizability38.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.58231661259
DarkChem[M-H]-198.1731661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-hydroxy-dATP,1TMS,#1C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O4253.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TMS,#2C[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C2=N14135.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TMS,#3C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O4271.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TMS,#4C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4296.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TMS,#5C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4274.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TMS,#6C[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O14255.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#1C[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C2=N14057.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#2C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O4162.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#3C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O4170.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#4C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C4145.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#5C[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O14161.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#6C[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O3)C2=N14095.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#7C[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O3)C2=N14101.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#8C[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O3)C2=N14076.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#9C[Si](C)(C)NC1=NC(O[Si](C)(C)C)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O14079.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#10C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O4199.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#11C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O)O[Si](C)(C)C4175.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#12C[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O14188.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#13C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4192.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#14C[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O14201.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#15C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4168.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#16C[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O14189.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TMS,#17C[Si](C)(C)N(C1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C4206.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TBDMS,#1CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O4462.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TBDMS,#2CC(C)(C)[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C2=N14384.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TBDMS,#3CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O4500.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TBDMS,#4CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4517.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TBDMS,#5CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4501.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,1TBDMS,#6CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O14480.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#1CC(C)(C)[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)C2=N14454.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#2CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O4538.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#3CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O4544.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#4CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=C(O)N=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C4525.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#5CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O14504.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#6CC(C)(C)[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O3)C2=N14505.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#7CC(C)(C)[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O3)C2=N14511.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#8CC(C)(C)[Si](C)(C)OC1=NC(N)=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O3)C2=N14492.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#9CC(C)(C)[Si](C)(C)NC1=NC(O[Si](C)(C)C(C)(C)C)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O14472.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#10CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O4587.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#11CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O)O[Si](C)(C)C(C)(C)C4573.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#12CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O14566.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#13CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4585.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#14CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O14576.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#15CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=C(O)N=C32)C[C@@H]1O4576.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#16CC(C)(C)[Si](C)(C)NC1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O14565.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-hydroxy-dATP,2TBDMS,#17CC(C)(C)[Si](C)(C)N(C1=NC(O)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C4524.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxy-dATP GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6s-7592400000-9a5323a4a4983ce827ac2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-hydroxy-dATP GC-MS (2 TMS) - 70eV, Positivesplash10-000b-9842234000-a45ee37accdeefb305b42017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 10V, Positive-QTOFsplash10-0udi-0900100000-f273b2a1bf7b8a6086012017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 20V, Positive-QTOFsplash10-0udi-0900000000-35d6eb4bc72b93c555b22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 40V, Positive-QTOFsplash10-0udi-1900000000-8a0f9063d10c49971fdf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 10V, Negative-QTOFsplash10-0a4i-0330690000-7f5921611c0fe4b74f5c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 20V, Negative-QTOFsplash10-0h00-9730100000-7a8612dc8c0fb43eac342017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 40V, Negative-QTOFsplash10-056r-9400000000-cde04cd257963f2be3bb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 10V, Positive-QTOFsplash10-0a4i-0100090000-b9ee0c1e763f50df4e5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 20V, Positive-QTOFsplash10-0zfr-0624290000-c28d881c1405e68491bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 40V, Positive-QTOFsplash10-0udi-0922000000-a9ce1e3cd20ff47581982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 10V, Negative-QTOFsplash10-0a4i-0000190000-313876938839f19aa41b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 20V, Negative-QTOFsplash10-0a6r-8610490000-7742a8a7d76bacd934122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-dATP 40V, Negative-QTOFsplash10-004i-9100100000-b0ee81d4a57a0a71db1a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19969
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10368940
PDB IDNot Available
ChEBI ID63208
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 References
  1. Fujikawa K, Kamiya H, Yakushiji H, Fujii Y, Nakabeppu Y, Kasai H: The oxidized forms of dATP are substrates for the human MutT homologue, the hMTH1 protein. J Biol Chem. 1999 Jun 25;274(26):18201-5. [PubMed:10373420 ]
  2. Sakai Y, Furuichi M, Takahashi M, Mishima M, Iwai S, Shirakawa M, Nakabeppu Y: A molecular basis for the selective recognition of 2-hydroxy-dATP and 8-oxo-dGTP by human MTH1. J Biol Chem. 2002 Mar 8;277(10):8579-87. Epub 2001 Dec 27. [PubMed:11756418 ]

Enzymes

General function:
Involved in 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
Specific function:
Antimutagenic. Acts as a sanitizing enzyme for oxidized nucleotide pools, thus suppressing cell dysfunction and death induced by oxidative stress. Hydrolyzes 8-oxo-dGTP, 8-oxo-dATP and 2-OH-dATP, thus preventing misincorporation of oxidized purine nucleoside triphosphates into DNA and subsequently preventing A:T to C:G and G:C to T:A transversions. Able to hydrolyze also the corresponding ribonucleotides, 2-OH-ATP, 8-oxo-GTP and 8-oxo-ATP.
Gene Name:
NUDT1
Uniprot ID:
P36639
Molecular weight:
17951.435
Reactions
2-hydroxy-dATP + Water → 2-hydroxy-dAMP + Pyrophosphatedetails