Back to Compounds

Showing Compound dTDP-D-glucose (FDB022557)

Record Information
Version1.0
Creation date2011-09-21 00:15:49 UTC
Update date2015-07-21 06:57:15 UTC
Primary IDFDB022557
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamedTDP-D-glucose
DescriptiondTDP-D-glucose, also known as dTDP-glucose or TDP-GLC, 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. dTDP-D-glucose is an extremely weak basic (essentially neutral) compound (based on its pKa). dTDP-D-glucose exists in all living organisms, ranging from bacteria to humans.
CAS Number2196-62-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
dTDP-delta-GlucoseHMDB
dTDP-GlucoseHMDB
DTDPglucoseHMDB
mono-a-D-Glucopyranosyl esterHMDB
mono-alpha-D-Glucopyranosyl esterHMDB
mono-alpha-delta-Glucopyranosyl esterHMDB
TDP-D-GlucoseHMDB
TDP-delta-GlucoseHMDB
TDP-GLCHMDB
TDPGHMDB
Thymidine 5-diphosphate-D-glucoseHMDB
Thymidine 5-diphosphate-delta-glucoseHMDB
dTDP-D-glucosehmdb
dTDP-delta-glucosehmdb
dTDP-glucosehmdb
dTDPglucosehmdb
Mono-a-D-glucopyranosyl esterhmdb
Mono-alpha-D-glucopyranosyl esterhmdb
Mono-alpha-delta-glucopyranosyl esterhmdb
TDP-D-glucosehmdb
TDP-delta-glucosehmdb
TDP-Glchmdb
Thymidine 5-diate-D-glucoseHMDB
Thymidine 5-diate-delta-glucoseHMDB
Thymidine 5-diphosphate-D-Glucosehmdb
Thymidine 5-diphosphate-delta-Glucosehmdb
Predicted Properties
PropertyValueSource
Water Solubility11.2 g/LALOGPS
logP-1.2ALOGPS
logP-3.7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area271.31 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity109.3 m³·mol⁻¹ChemAxon
Polarizability46.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H26N2O16P2
IUPAC name{[hydroxy({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
InChI IdentifierInChI=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)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1
InChI KeyYSYKRGRSMLTJNL-KFQCIAAJSA-N
Isomeric SMILESCC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O
Average Molecular Weight564.329
Monoisotopic Molecular Weight564.075755818
Classification
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 Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSdTDP-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054p-7920560000-231b6626719eee6c053eSpectrum
Predicted GC-MSdTDP-D-glucose, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0600-9411517000-1aaf284fc97b157c78d4Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-312a08522e3cb22b111b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2921000000-d3da9a944bb5a8c62cfb2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4900000000-415f5eced8f6fd67d5352015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-1403290000-6b2a8c7a42ac2eaa39c32015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fbc-4905010000-8e6b9db92566b846a8002015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-4901000000-4c65036f67c107c3bdf52015-09-15View Spectrum
NMRNot Available
ChemSpider ID388455
ChEMBL IDNot Available
KEGG Compound IDC00842
Pubchem Compound ID439324
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01328
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID36175
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
FoodReference
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