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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:24:26 UTC
Update Date2018-05-17 04:09:30 UTC
HMDB IDHMDB0062805
Secondary Accession Numbers
  • HMDB62805
Metabolite Identification
Common NameDTDP-alpha-D-glucose(2-)
DescriptionDTDP-alpha-D-glucose(2-) is also known as dTDP-a-D-Glucose or dTDP-Glucose dianion. DTDP-alpha-D-glucose(2-) is considered to be soluble (in water) and acidic. DTDP-alpha-D-glucose(2-) can be found throughout numerous foods such as Common walnuts, Sacred lotus, Ryes, and Tea. DTDP-alpha-D-glucose(2-) may be a unique E.coli metabolite
Structure
Thumb
Synonyms
ValueSource
dTDP-a-D-Glucose(2-)Generator
dTDP-Α-D-glucose(2-)Generator
dTDP-alpha-D-GlucoseHMDB
dTDP-Glucose dianionHMDB
dTDP-Glucose(2-)HMDB
dTDP-a-D-GlucoseHMDB
Deoxythymidine diphosphate-glucoseHMDB
Chemical FormulaC16H26N2O16P2
Average Molecular Weight564.33
Monoisotopic Molecular Weight564.075756761
IUPAC Name{[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
Traditional Name[hydroxy([3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy([3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CC1=CN(C2CC(O)C(COP(O)(=O)OP(O)(=O)OC3OC(CO)C(O)C(O)C3O)O2)C(=O)N=C1O
InChI Identifier
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)
InChI KeyYSYKRGRSMLTJNL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine nucleotide sugars
Direct ParentPyrimidine nucleotide sugars
Alternative Parents
Substituents
  • Pyrimidine nucleotide sugar
  • Pyrimidine 2'-deoxyribonucleoside diphosphate
  • Pentose phosphate
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Monoalkyl phosphate
  • Pyrimidone
  • Hydropyrimidine
  • Phosphoric acid ester
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Oxane
  • Alkyl phosphate
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrahydrofuran
  • Urea
  • Lactam
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility33 g/lALOGPS
LogP-1.70ALOGPS
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-3.3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area274.8 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity109.62 m³·mol⁻¹ChemAxon
Polarizability47.85 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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
FoodDB IDFDB030839
KNApSAcK IDNot Available
Chemspider ID664
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound684
PDB IDNot Available
ChEBI ID57477
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available