6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol (CHEM042080)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:49:13 UTC
Update Date2016-11-09 01:22:36 UTC
Accession NumberCHEM042080
Identification
Common Name6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinateGenerator
Chemical FormulaC17H30NO17P
Average Molecular Mass551.391 g/mol
Monoisotopic Mass551.125 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinic acid
Traditional Name[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy(2R)-2,3-bis(formyloxy)propoxyphosphinic acid
SMILES[H][C@@](COC=O)(COP(O)(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N)OC=O
InChI IdentifierInChI=1S/C17H30NO17P/c18-8-10(23)9(22)7(1-19)33-17(8)34-15-13(26)11(24)12(25)14(27)16(15)35-36(28,29)32-3-6(31-5-21)2-30-4-20/h4-17,19,22-27H,1-3,18H2,(H,28,29)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-/m1/s1
InChI KeyKMXDCNYDSLACTP-SQVFPUTGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct Parent1-phosphatidyl-1D-myo-inositols
Alternative Parents
Substituents
  • 1-phosphatidyl-1d-myo-inositol
  • Aminoglycoside core
  • Amino cyclitol glycoside
  • Inositol phosphate
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide phosphate
  • Cyclohexanol
  • Amino saccharide
  • Dialkyl phosphate
  • Alkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Cyclic alcohol
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • 1,2-aminoalcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary alcohol
  • Primary amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility29 g/LALOGPS
logP-2.3ALOGPS
logP-7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area294.45 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.78 m³·mol⁻¹ChemAxon
Polarizability47.25 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0910410000-2c3b0ba5ca5469038d72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0902510000-9107d2f9df7f136aeadcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fni-5930520000-943ebf1bbd9fd86d7987Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000930000-10bccda5c3aa23f68d77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0000910000-b6b6e53bb3f0eb350933Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007o-1563930000-efabea15c42e659db566Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304224
FooDB IDFDB030591
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59054026
ChEBI IDNot Available
PubChem Compound ID25271591
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available