Record Information
Version1.0
Creation date2010-04-08 22:11:02 UTC
Update date2018-05-29 01:09:16 UTC
Primary IDFDB014031
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Deoxynojirimycin
DescriptionAlkaloid from Morus subspecies 1-Deoxynojirimycin is found in fruits.
CAS Number19130-96-2
Structure
Thumb
Synonyms
SynonymSource
(2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triolHMDB
1,5-Dideoxy-1,5-imino-D-glucitol, 9ciHMDB
1-DEOXY-nojirimycinHMDB
1-DeoxymannojirimycinHMDB
1-Deoxynojirimycin (DNJ)HMDB
1HXKHMDB
1OimHMDB
Antibiotic S-giHMDB
MoranolineHMDB
NOJHMDB
S-GIHMDB
1,5-Dideoxy-1,5-imino-D-mannitolMeSH
1-Deoxynojirimycin hydrochlorideMeSH
1 DeoxynojirimycinMeSH
1,5-Deoxy-1,5-imino-D-mannitolMeSH
Bay N 5595MeSH
1 DeoxymannojirimycinMeSH
1-DeoxynojirimycinMeSH
1 Deoxynojirimycin hydrochlorideMeSH
1-DEOXY-NOJIRIMYCINbiospider
1-deoxynojirimycin (DNJ)biospider
1,5-Dideoxy-1,5-imino-D-glucitol, 9CIdb_source
1hxkbiospider
1oimbiospider
Antibiotic S-GIdb_source
Predicted Properties
PropertyValueSource
Water Solubility511 g/LALOGPS
logP-2.2ALOGPS
logP-2.9ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)12.91ChemAxon
pKa (Strongest Basic)8.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area92.95 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.57 m³·mol⁻¹ChemAxon
Polarizability15.85 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H13NO4
IUPAC name2-(hydroxymethyl)piperidine-3,4,5-triol
InChI IdentifierInChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2
InChI KeyLXBIFEVIBLOUGU-UHFFFAOYSA-N
Isomeric SMILESOCC1NCC(O)C(O)C1O
Average Molecular Weight163.1717
Monoisotopic Molecular Weight163.084457909
Classification
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary aliphatic amine
  • Polyol
  • Secondary amine
  • Azacycle
  • Primary alcohol
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.17%; H 8.03%; N 8.58%; O 39.22%DFC
Melting PointMp 206° (195-197°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP-1.80SANGSTER (1994)
Experimental pKapKa 6.6DFC
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]22D +44.7 (c, 1 in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl1-5900000000-09ccaf21e0e609efd617View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-002k-5149400000-2580a03958aa33e2bc7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0900000000-32791f75384dc6882cf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-1900000000-1faca46b0e7f58064087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9500000000-5455e98c1af669e74630View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-3a1102caeb2686ab11feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ec-1900000000-464de33687ac562c3aa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9100000000-c176fdbd82c48ed84d49View in MoNA
ChemSpider ID1333
ChEMBL IDNot Available
KEGG Compound IDC16843
Pubchem Compound ID1374
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB03206
HMDB IDHMDB35359
CRC / DFC (Dictionary of Food Compounds) IDJMS22-S:JMS25-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00029420
HET 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