Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:08:47 UTC
Update Date2021-09-26 22:51:19 UTC
HMDB IDHMDB0243935
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methyladenosin
Description15763-06-1, also known as 1-methyladenosine, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 15763-06-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methyladenosin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methyladenosin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
1-MethyladenosineMeSH
N(1)-MethyladenosineMeSH
Chemical FormulaC11H15N5O4
Average Molecular Weight281.272
Monoisotopic Molecular Weight281.112403983
IUPAC Name2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol
Traditional Name2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CAS Registry NumberNot Available
SMILES
CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N
InChI Identifier
InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3
InChI KeyGFYLSDSUCHVORB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Purine nucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monosaccharide
  • N-substituted imidazole
  • Imidolactam
  • Pyrimidine
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Primary alcohol
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP-1.8ALOGPS
logP-2.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area127.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.1 m³·mol⁻¹ChemAxon
Polarizability27.7 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
DeepCCS[M+H]+161.30530932474
DeepCCS[M-H]-158.94730932474
DeepCCS[M-2H]-192.39230932474
DeepCCS[M+Na]+167.55430932474
AllCCS[M+H]+164.532859911
AllCCS[M+H-H2O]+161.032859911
AllCCS[M+NH4]+167.732859911
AllCCS[M+Na]+168.632859911
AllCCS[M-H]-164.532859911
AllCCS[M+Na-2H]-164.132859911
AllCCS[M+HCOO]-163.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethyladenosinCN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N3608.2Standard polar33892256
1-MethyladenosinCN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N2740.9Standard non polar33892256
1-MethyladenosinCN1C=NC2=C(N=CN2C2OC(CO)C(O)C2O)C1=N2887.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Methyladenosin,2TMS,isomer #5CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C2610.0Semi standard non polar33892256
1-Methyladenosin,2TMS,isomer #5CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C2745.9Standard non polar33892256
1-Methyladenosin,2TMS,isomer #5CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C4260.4Standard polar33892256
1-Methyladenosin,3TMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N2646.6Semi standard non polar33892256
1-Methyladenosin,3TMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N2580.9Standard non polar33892256
1-Methyladenosin,3TMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N3771.6Standard polar33892256
1-Methyladenosin,3TMS,isomer #2CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C2581.4Semi standard non polar33892256
1-Methyladenosin,3TMS,isomer #2CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C2801.1Standard non polar33892256
1-Methyladenosin,3TMS,isomer #2CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1=N[Si](C)(C)C3856.8Standard polar33892256
1-Methyladenosin,3TMS,isomer #4CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C2568.8Semi standard non polar33892256
1-Methyladenosin,3TMS,isomer #4CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C2758.8Standard non polar33892256
1-Methyladenosin,3TMS,isomer #4CN1C=NC2=C(N=CN2C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C3777.9Standard polar33892256
1-Methyladenosin,4TMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C2579.1Semi standard non polar33892256
1-Methyladenosin,4TMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C2767.9Standard non polar33892256
1-Methyladenosin,4TMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=N[Si](C)(C)C3417.3Standard polar33892256
1-Methyladenosin,2TBDMS,isomer #3CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1=N[Si](C)(C)C(C)(C)C3073.6Semi standard non polar33892256
1-Methyladenosin,2TBDMS,isomer #3CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1=N[Si](C)(C)C(C)(C)C3266.9Standard non polar33892256
1-Methyladenosin,2TBDMS,isomer #3CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1=N[Si](C)(C)C(C)(C)C4252.1Standard polar33892256
1-Methyladenosin,4TBDMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C3373.9Semi standard non polar33892256
1-Methyladenosin,4TBDMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C3575.1Standard non polar33892256
1-Methyladenosin,4TBDMS,isomer #1CN1C=NC2=C(N=CN2C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1=N[Si](C)(C)C(C)(C)C3688.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-9260000000-df75440994d3681767ba2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyladenosin GC-MS (TBDMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyladenosin 10V, Positive-QTOFsplash10-0udi-0920000000-81b09f8e41377ade84452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyladenosin 20V, Positive-QTOFsplash10-0udi-0900000000-064e0554c4efa5f20bc32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyladenosin 40V, Positive-QTOFsplash10-0udi-1900000000-2f8351d25037e8d6a6de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyladenosin 10V, Negative-QTOFsplash10-0002-0920000000-4e9c4d462ccf1bf4731e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyladenosin 20V, Negative-QTOFsplash10-000t-0900000000-a7f3c6886bb0df4d800a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyladenosin 40V, Negative-QTOFsplash10-001j-1900000000-05fc12b470da83b2dcc52021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC00052103
Chemspider ID21239044
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound260623
PDB IDNot Available
ChEBI IDNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]