Record Information
Version2.0
Creation Date2015-06-08 15:38:52 -0600
Update Date2015-08-05 16:22:05 -0600
Secondary Accession Numbers
  • ECMDB23873
Identification
Name:Phospholipid olefinic fatty acid
DescriptionAny fatty acid containing at least one C=C double bond
Structure
Thumb
Synonyms:
  • (1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol
  • (1R,2S,3R,4R,5S,6S)-6-Aminocyclohexane-1,2,3,4,5-pentol
  • scyllo-Inosamine
Chemical Formula:C6H13NO5
Weight:Average: 179.172
Monoisotopic: 179.079372523
InChI Key:JXAOTICXQLILTC-CDRYSYESSA-N
InChI:InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-
CAS number:Not Available
IUPAC Name:(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol
Traditional IUPAC Name:scyllo-inosamine
SMILES:N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentAminocyclitols
Alternative Parents
Substituents
  • Aminocyclitol
  • Cyclohexylamine
  • Cyclohexanol
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Polyol
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility400 g/LALOGPS
logP-2.7ALOGPS
logP-3.9ChemAxon
logS0.35ALOGPS
pKa (Strongest Acidic)12.5ChemAxon
pKa (Strongest Basic)8.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area127.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.43 m³·mol⁻¹ChemAxon
Polarizability16.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:Not Available
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_6_4) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-393f63884d842299b5feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-1900000000-59c8e90807d207643c4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btc-9200000000-6d3e20a6befa2d480798View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-c44d409e404d8f0f57ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-48d61be2399f7c9d3107View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9100000000-9135b0fcf0f2b38bcfc1View in MoNA
MSMass Spectrum (Electron Ionization)Not AvailableView in JSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID16181
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDC01229
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available