1.0 2010-04-08 22:11:08 UTC 2019-11-26 03:09:40 UTC FDB014212 Vomifoliol 9-[xylosyl-(1->6)-glucoside] Isolated from apples, Malus sylvestris cv Johnathan. Vomifoliol 9-[xylosyl-(1->6)-glucoside] is found in malus (crab apple) and pomes. Vomifoliol 9-[xylosyl-(1->6)-glucoside] Vomifoliol 9-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside] Vomifoliol 9-O-[b-D-xylosyl-(1->6)-b-D-glucoside] C24H38O12 518.5513 518.23632668 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one 126221-59-8 CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+ ZHAMWJWQXSZIAQ-AATRIKPKSA-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 Cyclohexenones Disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Sesquiterpenoids Tertiary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Carbonyl group Cyclic ketone Cyclofarsesane sesquiterpenoid Cyclohexenone Disaccharide Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Sesquiterpenoid Tertiary alcohol logp -1.08 ALOGPS logs -2.21 ALOGPS solubility 3.20e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one ChemAxon average_mass 518.5513 ChemAxon mono_mass 518.23632668 ChemAxon smiles CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C ChemAxon formula C24H38O12 ChemAxon inchi InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+ ChemAxon inchikey ZHAMWJWQXSZIAQ-AATRIKPKSA-N ChemAxon polar_surface_area 195.6 ChemAxon refractivity 123.79 ChemAxon polarizability 53.2 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13748 Specdb::CMs 44426 Specdb::MsMs 81066 Specdb::MsMs 81067 Specdb::MsMs 81068 Specdb::MsMs 142092 Specdb::MsMs 142093 Specdb::MsMs 142094 Specdb::MsMs 2446621 Specdb::MsMs 2446622 Specdb::MsMs 2446623 Specdb::MsMs 2516286 Specdb::MsMs 2516287 Specdb::MsMs 2516288 Specdb::NmrOneD 131958 Specdb::NmrOneD 131959 Specdb::NmrOneD 131960 Specdb::NmrOneD 131961 Specdb::NmrOneD 131962 Specdb::NmrOneD 131963 Specdb::NmrOneD 131964 Specdb::NmrOneD 131965 Specdb::NmrOneD 131966 Specdb::NmrOneD 131967 Specdb::NmrOneD 131968 Specdb::NmrOneD 131969 Specdb::NmrOneD 131970 Specdb::NmrOneD 131971 Specdb::NmrOneD 131972 Specdb::NmrOneD 131973 Specdb::NmrOneD 131974 Specdb::NmrOneD 131975 Specdb::NmrOneD 131976 Specdb::NmrOneD 131977 HMDB35520 #<Reference:0x000055ce3024abe0> Malus (Crab apple) Type 1 specific Malus 3749 Pomes Unknown generic