Record Information
Version1.0
Creation date2011-09-21 00:12:09 UTC
Update date2015-07-21 06:57:09 UTC
Primary IDFDB022324
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUridine diphosphate acetylgalactosamine 4-sulfate
DescriptionUridine diphosphate acetylgalactosamine 4-sulfate, also known as UDP-N-acetylgalactosamine 4-sulfate or UDP-galnac-S, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Uridine diphosphate acetylgalactosamine 4-sulfate 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 uridine diphosphate acetylgalactosamine 4-sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Uridine diphosphate acetylgalactosamine 4-sulfate.
CAS Number3863-56-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility18.3 g/LALOGPS
logP-0.44ALOGPS
logP-6.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area365.61 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity129.35 m³·mol⁻¹ChemAxon
Polarizability55.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H27N3O20P2S
IUPAC name[({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
InChI IdentifierInChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1
InChI KeyMVHRGUAARHOHCJ-JANKDUHBSA-N
Isomeric SMILESCC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO
Average Molecular Weight687.417
Monoisotopic Molecular Weight687.038384033
Classification
Description Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine ribonucleotides
Direct ParentPyrimidine ribonucleoside diphosphates
Alternative Parents
Substituents
  • Pyrimidine ribonucleoside diphosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • Pyrimidone
  • Sulfuric acid diester
  • Monoalkyl phosphate
  • Amino saccharide
  • Alpha-diketone
  • Phosphoric acid ester
  • Beta-aminoketone
  • Beta-hydroxy ketone
  • Pyrimidine
  • Sulfuric acid ester
  • Alkyl sulfate
  • Alkyl phosphate
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Hydropyrimidine
  • Tetrahydrofuran
  • Organic sulfuric acid or derivatives
  • Alpha-aminoketone
  • Heteroaromatic compound
  • Vinylogous amide
  • Ketone
  • Lactam
  • Urea
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Primary amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03kc-9220124000-79cda7c8037481659d82Spectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900003000-85980a1c193e47afbb932017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-d52eb84653bbd4f831f82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-7900000000-c07851e38db539a734ab2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03g3-4700039000-453c8f226a99307b4eff2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-9600001000-f1175285415919e3ec812017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-bd3297369a67fee46f992017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000092000-776c8bca3f9939dd5ea52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bi-1000190000-8f9834c35c8b8e6e616e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000030000-0090e623e45d1b6a0b082021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ds-3400059000-fcab821fdcb18802dcc72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fu-9100010000-d43b1eee86cd62324ea62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-9000010000-7ea3c60be3c430bb68192021-09-24View Spectrum
NMRNot Available
ChemSpider ID17216024
ChEMBL IDNot Available
KEGG Compound IDC04426
Pubchem Compound ID22833553
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00934
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