SUCROSE MONOPALMITATE (CHEM007588)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:27:50 UTC
Update Date2016-11-09 01:13:37 UTC
Accession NumberCHEM007588
Identification
Common NameSUCROSE MONOPALMITATE
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-D-Glucopyranoside, b-D-fructofuranosyl, hexadecanoateGenerator
a-D-Glucopyranoside, b-D-fructofuranosyl, hexadecanoic acidGenerator
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, hexadecanoic acidGenerator
Α-D-glucopyranoside, β-D-fructofuranosyl, hexadecanoateGenerator
Α-D-glucopyranoside, β-D-fructofuranosyl, hexadecanoic acidGenerator
(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl hexadecanoic acidGenerator
Chemical FormulaC28H52O12
Average Molecular Mass580.712 g/mol
Monoisotopic Mass580.346 g/mol
CAS Registry Number26446-38-8
IUPAC Name(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl hexadecanoate
Traditional Name(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl hexadecanoate
SMILES[H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(OC(=O)CCCCCCCCCCCCCCC)[C@]1([H])O
InChI IdentifierInChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)38-26-23(34)20(17-30)39-28(26,18-31)40-27-25(36)24(35)22(33)19(16-29)37-27/h19-20,22-27,29-31,33-36H,2-18H2,1H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1
InChI KeyODCGMAWJSFNWJQ-ZRVLSRDKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Disaccharide
  • O-glycosyl compound
  • Ketal
  • Fatty acid ester
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • 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 Solubility0.44 g/LALOGPS
logP2.4ALOGPS
logP2.39ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity142.37 m³·mol⁻¹ChemAxon
Polarizability64.49 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, Positivesplash10-0gb9-0410900000-74be9c1bda27cee287baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0910200000-008a632d07a5831f279bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-3910100000-ccc3b90a99918119d554Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-1219220000-ac9f7378a9c7e48b77e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xs-1937400000-04d97554a48f782fe4e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-7593100000-b14b5c335db47cb82f68Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID21140494
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available