1.0 2010-04-08 22:10:38 UTC 2025-11-18 23:43:22 UTC FDB013303 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) Constituent of fennel (Foeniculum vulgare). 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) is found in herbs and spices. 3-(4-Methoxyphenyl)-1-propanol 1-O-(2-O-sulfo-b-D-glucopyranoside) 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 4-Methoxybenzenepropanol 1-O-(2-O-sulfo-b-D-glucopyranoside) C16H24O10S 408.421 408.109017678 [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid 217971-99-8 COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1 InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22) NFHUINPPHVBFGH-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 Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Alkyl glycosides Alkyl sulfates Anisoles Hexoses Hydrocarbon derivatives Methoxybenzenes O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Primary alcohols Secondary alcohols Sulfuric acid monoesters Acetal Alcohol Alkyl aryl ether Alkyl glycoside Alkyl sulfate Anisole Aromatic heteromonocyclic compound Benzenoid Ether Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenoxy compound Primary alcohol Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.93 ALOGPS logs -1.71 ALOGPS solubility 7.96e+00 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -3 ChemAxon iupac [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid ChemAxon average_mass 408.421 ChemAxon mono_mass 408.109017678 ChemAxon smiles COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1 ChemAxon formula C16H24O10S ChemAxon inchi InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22) ChemAxon inchikey NFHUINPPHVBFGH-UHFFFAOYSA-N ChemAxon polar_surface_area 151.98 ChemAxon refractivity 91.1 ChemAxon polarizability 39.7 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11032 Specdb::CMs 44033 Specdb::CMs 136795 Specdb::CMs 144529 Specdb::NmrOneD 127578 Specdb::NmrOneD 127579 Specdb::NmrOneD 127580 Specdb::NmrOneD 127581 Specdb::NmrOneD 127582 Specdb::NmrOneD 127583 Specdb::NmrOneD 127584 Specdb::NmrOneD 127585 Specdb::NmrOneD 127586 Specdb::NmrOneD 127587 Specdb::NmrOneD 127588 Specdb::NmrOneD 127589 Specdb::NmrOneD 127590 Specdb::NmrOneD 127591 Specdb::NmrOneD 127592 Specdb::NmrOneD 127593 Specdb::NmrOneD 127594 Specdb::NmrOneD 127595 Specdb::NmrOneD 127596 Specdb::NmrOneD 127597 Specdb::MsMs 70368 Specdb::MsMs 70369 Specdb::MsMs 70370 Specdb::MsMs 128853 Specdb::MsMs 128854 Specdb::MsMs 128855 Specdb::MsMs 2802793 Specdb::MsMs 2802794 Specdb::MsMs 2802795 Specdb::MsMs 2879126 Specdb::MsMs 2879127 Specdb::MsMs 2879128 HMDB34757 #<Reference:0x000055ce325e90b0> Herbs and Spices Unknown generic