Record Information
Version1.0
Creation date2020-04-06 11:09:12 UTC
Update date2020-04-06 23:43:20 UTC
Primary IDFDB111691
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThymidine glycol
DescriptionThymidine glycol, also known as glycolthymidine, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Thymidine glycol 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 thymidine glycol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thymidine glycol.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility86.8 g/LALOGPS
logP-2.2ALOGPS
logP-2.2ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area143.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.23 m³·mol⁻¹ChemAxon
Polarizability24.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16N2O7
IUPAC name4,5,6-trihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,5,6-tetrahydropyrimidin-2-one
InChI IdentifierInChI=1S/C10H16N2O7/c1-10(18)7(15)11-9(17)12(8(10)16)6-2-4(14)5(3-13)19-6/h4-6,8,13-14,16,18H,2-3H2,1H3,(H,11,15,17)/t4-,5+,6+,8?,10?/m0/s1
InChI KeyRKEITGVZZHXKON-SKAWGCAZSA-N
Isomeric SMILESCC1(O)C(O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O
Average Molecular Weight276.2432
Monoisotopic Molecular Weight276.095750876
Classification
Description Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleosides
Sub ClassPyrimidine 2'-deoxyribonucleosides
Direct ParentPyrimidine 2'-deoxyribonucleosides
Alternative Parents
Substituents
  • Pyrimidine 2'-deoxyribonucleoside
  • Pentose monosaccharide
  • Barbiturate
  • N-acyl urea
  • Pyrimidone
  • Ureide
  • 1,3-diazinane
  • Monosaccharide
  • Pyrimidine
  • Dicarboximide
  • Tetrahydrofuran
  • Tertiary alcohol
  • Carbonic acid derivative
  • Urea
  • Secondary alcohol
  • Alkanolamine
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThymidine glycol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05ts-5290000000-235e78c9d740ee21b7cfSpectrum
Predicted GC-MSThymidine glycol, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1110169000-0362236d3ab9846457e5Spectrum
Predicted GC-MSThymidine glycol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-64b022d4fccc5f107a632017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053l-8920000000-1d2c2b37a5326eb8cca32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-1900000000-94593e549bc35d8f7d402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a7l-0890000000-67d9a230a9e49dc395b42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9610000000-bac4b8dd8bd6ce35738b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-18a2a0e5278d3469af122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-ab3d9485c704c7f50fc42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1950000000-bf8ed52ffd013dc583fd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9820000000-97b9b0c9bc773e2e5b662021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-1190000000-7cedee041402b0ddcc6a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-8940000000-e6d8221930258d6dbdc82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-78d3c140e7204d6929612021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference