Common Name |
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol
Description |
(R)-1-O-b-D-glucopyranosyl-1,3-octanediol is found in pomes. (R)-1-O-b-D-glucopyranosyl-1,3-octanediol is a constituent of apples.1,3-octanediol, 9ci, 8ci; (r)-form, 1-o-b-d-glucopyranoside belongs to the family of Alkyl Glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol.
Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29362 ((R)-1-O-b-D-glucopyranosyl-1,3-octanediol)
Synonyms |
Not Available
Chemical Formlia |
C14H28O7
Average Molecliar Weight |
308.3679
Monoisotopic Molecliar Weight |
308.18350325
IUPAC Name |
2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol
Traditional Name |
2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol
CAS Registry Number |
120727-21-1
SMILES |
CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O
InChI Identifier |
InChI=1S/C14H28O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h9-19H,2-8H2,1H3
InChI Key |
PDTNYXYWXDHHEM-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Lipids and lipid-like moleclies
Sub Class |
Fatty Acyls
Direct Parent |
Fatty acyl glycosides of mono- and disaccharides
Alternative Parents |
Alkyl glycosides
O-glycosyl compounds
Fatty alcohols
Oxanes
Monosaccharides
Secondary alcohols
Polyols
Oxacyclic compounds
Acetals
Primary alcohols
Hydrocarbon derivatives
Substituents |
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound
Molecliar Framework |
Aliphatic heteromonocyclic compounds
External Descriptors |
Not Available
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
Cellliar locations |
Cytoplasm
Extracellliar
Membrane
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility30.1 mg/mLALOGPS
logP-0.01ALOGPS
logP-0.65ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity74.58 m3·mol-1ChemAxon
Polarizability33.75 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Cytoplasm
Extracellliar
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB000427
KNApSAcK ID |
Not Available
Chemspider ID |
Not Available
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB29362
Metagene Link |
HMDB29362
METLIN ID |
Not Available
PubChem Compound |
Not Available
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: Madecassoside
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 21549693