Record Information
Version1.0
Creation date2011-09-21 00:37:00 UTC
Update date2017-04-03 05:02:16 UTC
Primary IDFDB023931
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetyl-D-galactosamine 1-phosphate
DescriptionN-Acetyl-D-galactosamine 1-phosphate is an intermediate in amino sugar metabolism. The enzyme UDP-N-acetylgalactosamine diphosphorylase catalyzes the conversion of this metabolite into UDP-N-acetyl-D-galactosamine. In the same pathway, the enzyme N-acetylgalactosamine kinase catalyzes the phosphorylation of this metabolite from N-Acetyl-D-galactosamine using ATP or ITP. These two reactions are irreversible and occur in the cytosol. (BiGG database) [HMDB]
CAS Number7664-41-7
Structure
Thumb
Synonyms
SynonymSource
2-Acetamido-2-deoxy-1-O-phosphono-D-galactopyranoseChEBI
N-Acetyl-D-galactosamine 1-phosphoric acidGenerator
N- Acetyl-alpha-D-galactosamine 1-phosphateHMDB
N- Acetyl-alpha-delta-galactosamine 1-phosphateHMDB
GalNAc-1-pMeSH, HMDB
N-Acetylgalactosamine-1-phosphateMeSH, HMDB
2-acetamido-2-Deoxy-1-O-ONO-D-galactopyranoseChEBI
N- Acetyl-alpha-D-galactosamine 1-ateHMDB
N- acetyl-alpha-D-galactosamine 1-phosphatehmdb
N- Acetyl-alpha-delta-galactosamine 1-ateHMDB
N- acetyl-alpha-delta-galactosamine 1-phosphatehmdb
Predicted Properties
PropertyValueSource
Water Solubility18.4 g/LALOGPS
logP-2ALOGPS
logP-3.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.18ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.78 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.9 m³·mol⁻¹ChemAxon
Polarizability25.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H16NO9P
IUPAC name{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1
InChI KeyFZLJPEPAYPUMMR-KEWYIRBNSA-N
Isomeric SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O
Average Molecular Weight301.1877
Monoisotopic Molecular Weight301.056267627
Classification
Description Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acyl-alpha-hexosamines
Alternative Parents
Substituents
  • N-acyl-alpha-hexosamine
  • Hexose monosaccharide
  • Monosaccharide phosphate
  • Monoalkyl phosphate
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Alkyl phosphate
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Carbonyl group
  • Organonitrogen compound
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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-MSN-Acetyl-D-galactosamine 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9120000000-2507499f07ea8312a877Spectrum
Predicted GC-MSN-Acetyl-D-galactosamine 1-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ukc-9670340000-8dbca241bbca6eb80421Spectrum
Predicted GC-MSN-Acetyl-D-galactosamine 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2096000000-e53b25491484b97a9340Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7n-8291000000-0484625ad8ff2894f4efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9310000000-5ab12a446ee7c0ab5907Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002s-9201000000-056a55d3c4355491d46aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-7f15395993bd262d2b95Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0fc2f90e4614dde0255fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0269000000-3075b429edd6182c13baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0559000000-4ca1cd5a6e65977c0024Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-6900000000-1cb673f71135d27b87a1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1019000000-7dfe9f6a1a82e9cc6643Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9021000000-405c928cec60fc405bdbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-5c37c1fa0342ac32c556Spectrum
NMRNot Available
ChemSpider ID17216370
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22833661
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06480
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2241575
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