1.0 2010-04-08 22:15:44 UTC 2019-11-26 03:20:26 UTC FDB021490 Benzyl gentiobioside Constituent of tomato cell cultures (Lycopersicon esculentum Solanaceae). Benzyl gentiobioside is found in garden tomato. Benzyl gentiobioside C19H28O11 432.419 432.163161738 2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 56775-64-5 OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2 LLEMMFPELBNINR-UHFFFAOYSA-N 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. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Disaccharide Hydrocarbon derivative Monocyclic benzene moiety O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -1.55 ALOGPS logs -1.14 ALOGPS solubility 3.10e+01 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 432.419 ChemAxon mono_mass 432.163161738 ChemAxon smiles OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C19H28O11 ChemAxon inchi InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2 ChemAxon inchikey LLEMMFPELBNINR-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 97.7 ChemAxon polarizability 43.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 290530 Specdb::MsMs 290531 Specdb::MsMs 290532 Specdb::MsMs 330226 Specdb::MsMs 330227 Specdb::MsMs 330228 Specdb::MsMs 2355486 Specdb::MsMs 2355487 Specdb::MsMs 2355488 Specdb::MsMs 2606746 Specdb::MsMs 2606747 Specdb::MsMs 2606748 Specdb::CMs 11124 Specdb::CMs 47360 Specdb::CMs 154674 Specdb::NmrOneD 47202 Specdb::NmrOneD 47203 Specdb::NmrOneD 47204 Specdb::NmrOneD 47205 Specdb::NmrOneD 47206 Specdb::NmrOneD 47207 Specdb::NmrOneD 47208 Specdb::NmrOneD 47209 Specdb::NmrOneD 47210 Specdb::NmrOneD 47211 Specdb::NmrOneD 47212 Specdb::NmrOneD 47213 Specdb::NmrOneD 47214 Specdb::NmrOneD 47215 Specdb::NmrOneD 47216 Specdb::NmrOneD 47217 Specdb::NmrOneD 47218 Specdb::NmrOneD 47219 Specdb::NmrOneD 47220 Specdb::NmrOneD 47221 HMDB41515 #<Reference:0x000055ce3234f2c8> Garden tomato Type 1 specific Solanum lycopersicum 4081