1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:05 UTC FDB010771 (R)-1-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside]-1,3-octanediol Constituent of calabash tree (Crescentia cujete) fruits. (R)-1-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside]-1,3-octanediol is found in fruits. C20H38O12 470.5085 470.23632668 2-[(3-hydroxyoctyl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 2-[(3-hydroxyoctyl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol CCCCCC(O)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H38O12/c1-2-3-4-5-10(22)6-7-29-19-17(27)16(26)14(24)12(32-19)9-30-20-18(28)15(25)13(23)11(8-21)31-20/h10-28H,2-9H2,1H3 ODOJEOFQPWTDSS-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 Disaccharides Fatty alcohols Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl glycoside of mono- or disaccharide Fatty alcohol Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -1.35 ALOGPS logs -1.26 ALOGPS solubility 2.59e+01 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2-[(3-hydroxyoctyl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon average_mass 470.5085 ChemAxon mono_mass 470.23632668 ChemAxon smiles CCCCCC(O)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C20H38O12 ChemAxon inchi InChI=1S/C20H38O12/c1-2-3-4-5-10(22)6-7-29-19-17(27)16(26)14(24)12(32-19)9-30-20-18(28)15(25)13(23)11(8-21)31-20/h10-28H,2-9H2,1H3 ChemAxon inchikey ODOJEOFQPWTDSS-UHFFFAOYSA-N ChemAxon polar_surface_area 198.76 ChemAxon refractivity 106.99 ChemAxon polarizability 49.03 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15126 Specdb::CMs 42966 Specdb::CMs 157047 Specdb::MsMs 79593 Specdb::MsMs 79594 Specdb::MsMs 79595 Specdb::MsMs 140232 Specdb::MsMs 140233 Specdb::MsMs 140234 Specdb::MsMs 2827500 Specdb::MsMs 2827501 Specdb::MsMs 2827502 Specdb::MsMs 2851810 Specdb::MsMs 2851811 Specdb::MsMs 2851812 Specdb::NmrOneD 115258 Specdb::NmrOneD 115259 Specdb::NmrOneD 115260 Specdb::NmrOneD 115261 Specdb::NmrOneD 115262 Specdb::NmrOneD 115263 Specdb::NmrOneD 115264 Specdb::NmrOneD 115265 Specdb::NmrOneD 115266 Specdb::NmrOneD 115267 Specdb::NmrOneD 115268 Specdb::NmrOneD 115269 Specdb::NmrOneD 115270 Specdb::NmrOneD 115271 Specdb::NmrOneD 115272 Specdb::NmrOneD 115273 Specdb::NmrOneD 115274 Specdb::NmrOneD 115275 Specdb::NmrOneD 115276 Specdb::NmrOneD 115277 HMDB32799 #<Reference:0x000055ce32cfb510> Fruits Unknown generic