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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:44:32 UTC
Update Date2021-09-26 22:57:32 UTC
HMDB IDHMDB0247685
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine
DescriptionN-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 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 N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(1r)-2,3-dihydro-1h-inden-1-yl]-adenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 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
N-(2,3-Dihydro-1H-inden-1-yl)adenosineHMDB
N-(2,3-Dihydro-1H-inden-1-yl)adenosine, (R)-isomerHMDB
Chemical FormulaC19H21N5O4
Average Molecular Weight383.408
Monoisotopic Molecular Weight383.159354176
IUPAC Name2-{6-[(2,3-dihydro-1H-inden-1-yl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
Traditional Name2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CAS Registry NumberNot Available
SMILES
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)
InChI KeyFSKMJUWPFLDDRS-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
  • 6-alkylaminopurine
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Indane
  • Purine
  • Aminopyrimidine
  • Monosaccharide
  • N-substituted imidazole
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Oxolane
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Primary alcohol
  • Amine
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.98ALOGPS
logP0.48ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)3.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.55 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.88 m³·mol⁻¹ChemAxon
Polarizability40 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-210.91730932474
DeepCCS[M+Na]+186.14530932474
AllCCS[M+H]+191.432859911
AllCCS[M+H-H2O]+189.032859911
AllCCS[M+NH4]+193.732859911
AllCCS[M+Na]+194.432859911
AllCCS[M-H]-186.232859911
AllCCS[M+Na-2H]-185.932859911
AllCCS[M+HCOO]-185.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosineOCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C124269.2Standard polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosineOCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C122788.8Standard non polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosineOCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C123748.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3331.0Semi standard non polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3465.2Standard non polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TMS,isomer #1C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4079.1Standard polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3967.7Semi standard non polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4275.9Standard non polar33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4318.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0avl-9125000000-ca4b30a9f618b85bcf262021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 10V, Positive-QTOFsplash10-0ue9-0098000000-cd28fd01460a6dd6ebb52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 20V, Positive-QTOFsplash10-0udi-0291000000-59b80fcdd1aac44e8f452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 40V, Positive-QTOFsplash10-0gc9-1931000000-74efd474dc8d510cad6e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 10V, Negative-QTOFsplash10-0f89-0059000000-2221e6a0f766b667fd732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 20V, Negative-QTOFsplash10-0udi-0093000000-270e417ca541300d751e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 40V, Negative-QTOFsplash10-001i-0910000000-39c9f91c4a65cda00a972021-10-12Wishart 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 IDNot Available
Chemspider ID14805632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13424661
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 ]