1.0 2010-04-08 22:04:33 UTC 2019-11-26 02:54:46 UTC FDB000414 Neryl arabinofuranosyl-glucoside Isolated from wine grapes (Vitis vinifera). Neryl arabinofuranosyl-glucoside is found in alcoholic beverages, fruits, and common grape. (2Z)-3,7-Dimethyl-2,6-octadien-1-ol O-[a-L-arabinofuranosyl-(1->6)-b-D-glucopyranoside] Neryl arabinofuranosyl-glucoside Neryl O-[a-L-arabinofuranosyl-(1->6)-b-D-glucopyranoside] C21H36O10 448.5045 448.230847372 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol 84534-32-7 CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7- AWDKYYYAAQQLEF-GHXNOFRVSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocyclic monoterpenoids O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monocyclic monoterpenoid Monoterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Terpene glycoside Tetrahydrofuran logp -0.24 ALOGPS logs -2.13 ALOGPS solubility 3.32e+00 g/l ALOGPS logp -0.41 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol ChemAxon average_mass 448.5045 ChemAxon mono_mass 448.230847372 ChemAxon smiles CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O ChemAxon formula C21H36O10 ChemAxon inchi InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7- ChemAxon inchikey AWDKYYYAAQQLEF-GHXNOFRVSA-N ChemAxon polar_surface_area 158.3 ChemAxon refractivity 110.05 ChemAxon polarizability 47.8 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9576 Specdb::CMs 41294 Specdb::CMs 133945 Specdb::CMs 141679 Specdb::NmrOneD 157650 Specdb::NmrOneD 157651 Specdb::NmrOneD 157652 Specdb::NmrOneD 157653 Specdb::NmrOneD 157654 Specdb::NmrOneD 157655 Specdb::NmrOneD 157656 Specdb::NmrOneD 157657 Specdb::NmrOneD 157658 Specdb::NmrOneD 157659 Specdb::NmrOneD 157660 Specdb::NmrOneD 157661 Specdb::NmrOneD 157662 Specdb::NmrOneD 157663 Specdb::NmrOneD 157664 Specdb::NmrOneD 157665 Specdb::NmrOneD 157666 Specdb::NmrOneD 157667 Specdb::NmrOneD 157668 Specdb::NmrOneD 157669 Specdb::MsMs 56382 Specdb::MsMs 56383 Specdb::MsMs 56384 Specdb::MsMs 111780 Specdb::MsMs 111781 Specdb::MsMs 111782 Specdb::MsMs 2721315 Specdb::MsMs 2721316 Specdb::MsMs 2721317 Specdb::MsMs 2960463 Specdb::MsMs 2960464 Specdb::MsMs 2960465 HMDB29348 #<Reference:0x000055ce302a86f0> Alcoholic beverages Unknown generic Common grape Type 1 specific Vitis vinifera 29760 Fruits Unknown generic