1.0 2010-04-08 22:12:32 UTC 2019-11-26 03:13:30 UTC FDB016608 3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] Constituent of Cydonia oblonga (quince). 3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] is found in fruits. (3xi,7E,9xi)-3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] (3xi,7E,9xi)-5,7-Megastigmadiene-3,9-diol 3-[glucosyl-(1->6)-glucoside] (3xi,7E,9xi)-5,7-Megastigmadiene-3,9-diol 3-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] (3xi,7E,9xi)-5,7-Megastigmadiene-3,9-diol 3-O-[b-D-glucosyl-(1->6)-b-D-glucoside] 3-Higgp 3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] 3-Hydroxy-beta-ionol-glucopyranosyl(1-6)glucopyranoside C25H42O12 534.5938 534.267626808 2-({4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 2-({4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 137606-56-5 CC(O)\C=C\C1=C(C)CC(CC1(C)C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C25H42O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-6,12-13,15-24,26-33H,7-10H2,1-4H3/b6-5+ JZJSTNWTRLNQSL-AATRIKPKSA-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 Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sesquiterpenoids Acetal Alcohol Aliphatic heteromonocyclic compound Cyclofarsesane sesquiterpenoid Disaccharide Glycosyl compound Hydrocarbon derivative Ionone derivative Megastigmane sesquiterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sesquiterpenoid Terpene glycoside logp -0.92 ALOGPS logs -2.20 ALOGPS solubility 3.36e+00 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 2-({4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon average_mass 534.5938 ChemAxon mono_mass 534.267626808 ChemAxon smiles CC(O)\C=C\C1=C(C)CC(CC1(C)C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C25H42O12 ChemAxon inchi InChI=1S/C25H42O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-6,12-13,15-24,26-33H,7-10H2,1-4H3/b6-5+ ChemAxon inchikey JZJSTNWTRLNQSL-AATRIKPKSA-N ChemAxon polar_surface_area 198.76 ChemAxon refractivity 129.32 ChemAxon polarizability 55.95 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62940 Specdb::MsMs 62941 Specdb::MsMs 62942 Specdb::MsMs 119781 Specdb::MsMs 119782 Specdb::MsMs 119783 Specdb::MsMs 2709263 Specdb::MsMs 2709264 Specdb::MsMs 2709265 Specdb::MsMs 2995676 Specdb::MsMs 2995677 Specdb::MsMs 2995678 Specdb::CMs 17016 Specdb::CMs 45439 Specdb::CMs 248464 Specdb::CMs 248465 Specdb::CMs 248466 Specdb::CMs 248467 Specdb::CMs 248468 Specdb::CMs 248469 Specdb::CMs 248470 Specdb::CMs 248471 Specdb::CMs 248472 Specdb::CMs 248473 Specdb::CMs 248474 Specdb::CMs 248475 Specdb::CMs 248476 Specdb::CMs 248477 Specdb::CMs 248478 Specdb::CMs 248479 Specdb::CMs 248480 Specdb::CMs 248481 Specdb::CMs 248482 Specdb::CMs 248483 Specdb::CMs 248484 Specdb::CMs 248485 Specdb::CMs 248486 Specdb::NmrOneD 141430 Specdb::NmrOneD 141431 Specdb::NmrOneD 141432 Specdb::NmrOneD 141433 Specdb::NmrOneD 141434 Specdb::NmrOneD 141435 Specdb::NmrOneD 141436 Specdb::NmrOneD 141437 Specdb::NmrOneD 141438 Specdb::NmrOneD 141439 Specdb::NmrOneD 141440 Specdb::NmrOneD 141441 Specdb::NmrOneD 141442 Specdb::NmrOneD 141443 Specdb::NmrOneD 141444 Specdb::NmrOneD 141445 Specdb::NmrOneD 141446 Specdb::NmrOneD 141447 Specdb::NmrOneD 141448 Specdb::NmrOneD 141449 HMDB37527 #<Reference:0x000055ce306dec38> Fruits Unknown generic