Back to Compounds

Showing Compound Deoxyhypusine (FDB027925)

Record Information
Version1.0
Creation date2011-09-21 01:32:05 UTC
Update date2018-05-29 01:54:22 UTC
Primary IDFDB027925
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDeoxyhypusine
DescriptionDeoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the ε-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. [HMDB]
CAS Number82543-85-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.81 g/LALOGPS
logP-2.1ALOGPS
logP-3.3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.6ChemAxon
pKa (Strongest Basic)10.88ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area101.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.04 m³·mol⁻¹ChemAxon
Polarizability25.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H23N3O2
IUPAC name(2S)-2-amino-6-[(4-aminobutyl)amino]hexanoic acid
InChI IdentifierInChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1
InChI KeyPGPFBXMCOQNMJO-VIFPVBQESA-N
Isomeric SMILESNCCCCNCCCC[C@H](N)C(O)=O
Average Molecular Weight217.3085
Monoisotopic Molecular Weight217.179026995
Classification
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Carbonyl group
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDeoxyhypusine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-9600000000-10644ef9db042016659eSpectrum
Predicted GC-MSDeoxyhypusine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff3-9410000000-effe271cc724ad0ca698Spectrum
Predicted GC-MSDeoxyhypusine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0v4i-1890000000-98487fc4900f80e974722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-5910000000-0eac718f117c64bee8492017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac0-9200000000-c437ccb0a3d1a51299732017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-66836b0cdd113b0fda4f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-3950000000-fa623c9583b5febe35562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9300000000-23ed5f7c352e77dbff5a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-3c3add282725ff4714102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0290000000-40cbfe09e69a68dd90bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-2f01ffffcd8434e15f392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1190000000-2acb6cf8aef9cc0bdd612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-238f6d68df46730497142021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-53e16c44c2baa4f86f6b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID108888
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID122083
Pubchem Substance IDNot Available
ChEBI ID50038
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11150
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
Enzymes
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference