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Record Information
Version	2.0
Creation Date	2012-05-31 14:33:44 -0600
Update Date	2015-06-03 17:19:34 -0600
Secondary Accession Numbers	ECMDB20219
Identification
Name:	1-Deoxyxylonojirimycin
Description	1-deoxyxylonojirimycin belongs to the class of Piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. (inferred from compound structure)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa96e9b9c> Close
Synonyms:	1-DEOXYXYLONOJIRIMYCIN
Chemical Formula:	C5H12NO3
Weight:	Average: 134.1537 Monoisotopic: 134.081718255
InChI Key:	RMCNETIHECSPMZ-UHFFFAOYSA-O
InChI:	InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1
CAS number:	Not Available
IUPAC Name:	3,4,5-trihydroxypiperidin-1-ium
Traditional IUPAC Name:	3,4,5-trihydroxypiperidin-1-ium
SMILES:	OC1C[NH2+]CC(O)C1O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Piperidines
Sub Class	Not Available
Direct Parent	Piperidines
Alternative Parents	Secondary alcohols 1,2-aminoalcohols Polyols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
Substituents	Piperidine Secondary alcohol 1,2-aminoalcohol Azacycle Secondary amine Polyol Secondary aliphatic amine Organic nitrogen compound Organic oxygen compound Organopnictogen compound Hydrocarbon derivative Organooxygen compound Organonitrogen compound Amine Alcohol Organic cation Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 279 g/L ALOGPS logP -2 ALOGPS logP -2.3 ChemAxon logS 0.22 ALOGPS pKa (Strongest Acidic) 12.98 ChemAxon pKa (Strongest Basic) 8.53 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 77.3 Ų ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 42.03 m³·mol⁻¹ ChemAxon Polarizability 13.34 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-0900000000-28c94ee9bdc56fd88bf5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-000i-2900000000-74d8bcf57e7f969f79fe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0007-9000000000-5914d2bb4d16ee7404d9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-001i-4900000000-21e4b578b9b525b3f0d1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001l-9700000000-b85d0fc57580c20c11dc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-72ec05557c464bcb9e56 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 25203271 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID 1-DEOXYXYLONOJIRIMYCIN EcoCyc ID 1-DEOXYXYLONOJIRIMYCIN

Transporters