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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:30 UTC
Update Date2021-09-14 15:18:56 UTC
HMDB IDHMDB0001983
Secondary Accession Numbers
  • HMDB01983
Metabolite Identification
Common Name5'-Deoxyadenosine
Description5'-Deoxyadenosine is an oxidized nucleoside found in the urine of normal subjects. Oxidized nucleosides represent excellent biomarkers for determining the extent of damage in genetic material, which has long been of interest in understanding the mechanism of aging, neurodegenerative diseases, and carcinogenesis. (PMID 15116424 ). The normal form of deoxyadenosine used in DNA synthesis and repair is 2'-deoxyadenosine where the hydroxyl group (-OH) is at the 2' position of its ribose sugar moiety. 5'-deoxyadenosine has its hydroxyl group at the 5' position of the ribose sugar.
Structure
Data?1584472250
Synonyms
ValueSource
5'-Deoxy-adenosineHMDB
5'-DAdo nucleosideMeSH, HMDB
Chemical FormulaC10H13N5O3
Average Molecular Weight251.2419
Monoisotopic Molecular Weight251.101839307
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol
Traditional Name5'-deoxyadenosine
CAS Registry Number4754-39-6
SMILES
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChI KeyXGYIMTFOTBMPFP-KQYNXXCUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class5'-deoxyribonucleosides
Sub ClassNot Available
Direct Parent5'-deoxyribonucleosides
Alternative Parents
Substituents
  • 5'-deoxyribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • 1,2-diol
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point213.0 - 214.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker160.1930932474
[M-H]-MetCCS_train_neg151.90530932474
[M+H]+Baker162.130932474
[M-H]-Not Available155.5http://allccs.zhulab.cn/database/detail?ID=AllCCS00000131
[M+H]+Not Available162.1http://allccs.zhulab.cn/database/detail?ID=AllCCS00000131
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.88 g/LALOGPS
logP-0.52ALOGPS
logP-1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)3.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.65 m³·mol⁻¹ChemAxon
Polarizability24.3 ųChemAxon
Number of Rings3ChemAxon
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]+158.73431661259
DarkChem[M-H]-152.57531661259
AllCCS[M+H]+157.61332859911
AllCCS[M-H]-156.63132859911
DeepCCS[M-2H]-185.18130932474
DeepCCS[M+Na]+160.02230932474
AllCCS[M+H]+157.632859911
AllCCS[M+H-H2O]+154.032859911
AllCCS[M+NH4]+161.032859911
AllCCS[M+Na]+162.032859911
AllCCS[M-H]-156.632859911
AllCCS[M+Na-2H]-156.332859911
AllCCS[M+HCOO]-156.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5'-DeoxyadenosineC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C123367.2Standard polar33892256
5'-DeoxyadenosineC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C122091.8Standard non polar33892256
5'-DeoxyadenosineC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C122379.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5'-Deoxyadenosine,1TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O2427.0Semi standard non polar33892256
5'-Deoxyadenosine,1TMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C2446.6Semi standard non polar33892256
5'-Deoxyadenosine,1TMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O2464.4Semi standard non polar33892256
5'-Deoxyadenosine,2TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2412.7Semi standard non polar33892256
5'-Deoxyadenosine,2TMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O2417.7Semi standard non polar33892256
5'-Deoxyadenosine,2TMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C2440.0Semi standard non polar33892256
5'-Deoxyadenosine,2TMS,isomer #4C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O2439.7Semi standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2449.8Semi standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2551.3Standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3507.0Standard polar33892256
5'-Deoxyadenosine,3TMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O2446.2Semi standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O2599.4Standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O3306.0Standard polar33892256
5'-Deoxyadenosine,3TMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C2457.2Semi standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C2591.0Standard non polar33892256
5'-Deoxyadenosine,3TMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C3214.5Standard polar33892256
5'-Deoxyadenosine,4TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2500.4Semi standard non polar33892256
5'-Deoxyadenosine,4TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2641.3Standard non polar33892256
5'-Deoxyadenosine,4TMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2979.4Standard polar33892256
5'-Deoxyadenosine,1TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2672.4Semi standard non polar33892256
5'-Deoxyadenosine,1TBDMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2701.6Semi standard non polar33892256
5'-Deoxyadenosine,1TBDMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O2648.3Semi standard non polar33892256
5'-Deoxyadenosine,2TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2848.0Semi standard non polar33892256
5'-Deoxyadenosine,2TBDMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2807.2Semi standard non polar33892256
5'-Deoxyadenosine,2TBDMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2824.4Semi standard non polar33892256
5'-Deoxyadenosine,2TBDMS,isomer #4C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O2817.2Semi standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3010.4Semi standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3221.0Standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3638.6Standard polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2978.5Semi standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3254.2Standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #2C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3455.2Standard polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2996.4Semi standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3247.4Standard non polar33892256
5'-Deoxyadenosine,3TBDMS,isomer #3C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3382.6Standard polar33892256
5'-Deoxyadenosine,4TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3183.4Semi standard non polar33892256
5'-Deoxyadenosine,4TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3464.5Standard non polar33892256
5'-Deoxyadenosine,4TBDMS,isomer #1C[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3321.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxyadenosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9640000000-ee63a0f0a804463c5d3b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxyadenosine GC-MS (2 TMS) - 70eV, Positivesplash10-00wi-9757000000-b8ba57885a813934cb022017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxyadenosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5'-Deoxyadenosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine , negative-QTOFsplash10-001i-0910000000-e2fb3e0d3b85b88eaf9f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine LC-ESI-QQ , positive-QTOFsplash10-0udi-0490000000-2d56a55a6dcc84b79cbb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine LC-ESI-QQ , positive-QTOFsplash10-000i-0900000000-bc60a46e6751486debe12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine LC-ESI-QQ , positive-QTOFsplash10-000i-1900000000-aa5e98075bbd2c17e6e92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine LC-ESI-QQ , positive-QTOFsplash10-000i-3900000000-97cb5373efd784d8bc462017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine LC-ESI-QQ , positive-QTOFsplash10-000i-5900000000-fc447cfd2476fd6fc2482017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine LC-ESI-IT , positive-QTOFsplash10-000i-0900000000-decd8c6638992a36e5c12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine , positive-QTOFsplash10-000i-0900000000-bcb75d9aef2d7b125ff72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 20V, Positive-QTOFsplash10-000i-0900000000-7753a248c8f9e8bd3c172021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 10V, Positive-QTOFsplash10-000i-0910000000-89ee982504aa7d7e8d862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 35V, Positive-QTOFsplash10-000i-0900000000-88f38e28bec54de698eb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 40V, Positive-QTOFsplash10-00kr-2900000000-7f30e8fa287a8c04426f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 10V, Positive-QTOFsplash10-000i-0900000000-0b1ad0521a9e5b4f4e692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 20V, Positive-QTOFsplash10-000i-0900000000-33ce25ce3b126b9224772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 40V, Positive-QTOFsplash10-000i-1900000000-5ffeb1c5e0b4ba70a9a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 35V, Positive-QTOFsplash10-000i-0900000000-94d5e457c8b194127db12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 35V, Negative-QTOFsplash10-001i-0910000000-5ef9ec3078fd4597497f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 10V, Positive-QTOFsplash10-000i-0910000000-896c15b06d2fe2a894be2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5'-Deoxyadenosine 20V, Negative-QTOFsplash10-001i-0900000000-0364ac4f65cbde9247ab2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxyadenosine 10V, Positive-QTOFsplash10-000i-0940000000-20bada9b7c3914ebd8352015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxyadenosine 20V, Positive-QTOFsplash10-000i-0900000000-e218ae45a376f2d35bff2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxyadenosine 40V, Positive-QTOFsplash10-014r-3900000000-4803d4734d389249e54b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxyadenosine 10V, Negative-QTOFsplash10-0ue9-0790000000-e9f6fee027d3819741162015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxyadenosine 20V, Negative-QTOFsplash10-001i-0900000000-f8cfbe38fa6d8b9a9b3e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5'-Deoxyadenosine 40V, Negative-QTOFsplash10-05o0-4900000000-b861ad521faa95835ac12015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
details
UrineDetected and Quantified0.078 (0.054-0.102) umol/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 IDFDB022781
KNApSAcK IDNot Available
Chemspider ID388325
KEGG Compound IDC05198
BioCyc IDCH33ADO
BiGG ID45324
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439182
PDB IDNot Available
ChEBI ID17319
Food Biomarker OntologyNot Available
VMH IDDAD_5
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLerner, Leon M. An improved preparation of 5'-deoxyadenosine by coupling methods. Carbohydrate Research (1988), 184 250-3.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Lee SH, Jung BH, Kim SY, Chung BC: A rapid and sensitive method for quantitation of nucleosides in human urine using liquid chromatography/mass spectrometry with direct urine injection. Rapid Commun Mass Spectrom. 2004;18(9):973-7. [PubMed:15116424 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
Catalyzes the radical-mediated insertion of two sulfur atoms into the C-6 and C-8 positions of the octanoyl moiety bound to the lipoyl domains of lipoate-dependent enzymes, thereby converting the octanoylated domains into lipoylated derivatives (By similarity).
Gene Name:
LIAS
Uniprot ID:
O43766
Molecular weight:
41910.695
Reactions
Protein N(6)-(octanoyl)lysine + Hydrogen sulfide + S-Adenosylmethionine → protein N(6)-(lipoyl)lysine + L-Methionine + 5'-Deoxyadenosinedetails
Protein N6-(octanoyl)lysine + Sulfur donor + S-Adenosylmethionine → Protein N6-(lipoyl)lysine + L-Methionine + 5'-Deoxyadenosinedetails
Octanoyl-[acp] + Sulfur donor + S-Adenosylmethionine → Lipoyl-[acp] + L-Methionine + 5'-Deoxyadenosinedetails