1.0 2010-04-08 22:04:34 UTC 2019-11-26 02:54:46 UTC FDB000427 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol Constituent of apples. (R)-1-O-b-D-glucopyranosyl-1,3-octanediol is found in pomes. C14H28O7 308.3679 308.18350325 2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol 2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol 120727-21-1 CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O 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 PDTNYXYWXDHHEM-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides 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. Fatty acyl glycosides of mono- and disaccharides Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Fatty alcohols Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty alcohol Glycosyl compound Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -0.01 ALOGPS logs -1.01 ALOGPS solubility 3.01e+01 g/l ALOGPS logp -0.65 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol ChemAxon average_mass 308.3679 ChemAxon mono_mass 308.18350325 ChemAxon smiles CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O ChemAxon formula C14H28O7 ChemAxon inchi 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 ChemAxon inchikey PDTNYXYWXDHHEM-UHFFFAOYSA-N ChemAxon polar_surface_area 119.61 ChemAxon refractivity 74.58 ChemAxon polarizability 33.75 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14002 Specdb::CMs 41303 Specdb::CMs 157349 Specdb::NmrOneD 157750 Specdb::NmrOneD 157751 Specdb::NmrOneD 157752 Specdb::NmrOneD 157753 Specdb::NmrOneD 157754 Specdb::NmrOneD 157755 Specdb::NmrOneD 157756 Specdb::NmrOneD 157757 Specdb::NmrOneD 157758 Specdb::NmrOneD 157759 Specdb::NmrOneD 157760 Specdb::NmrOneD 157761 Specdb::NmrOneD 157762 Specdb::NmrOneD 157763 Specdb::NmrOneD 157764 Specdb::NmrOneD 157765 Specdb::NmrOneD 157766 Specdb::NmrOneD 157767 Specdb::NmrOneD 157768 Specdb::NmrOneD 157769 Specdb::MsMs 100878 Specdb::MsMs 100879 Specdb::MsMs 100880 Specdb::MsMs 166338 Specdb::MsMs 166339 Specdb::MsMs 166340 Specdb::MsMs 2447355 Specdb::MsMs 2447356 Specdb::MsMs 2447357 Specdb::MsMs 2518707 Specdb::MsMs 2518708 Specdb::MsMs 2518709 HMDB29362 #<Reference:0x000055ce31e2a5e0> Pomes Unknown generic