1.0 2010-04-08 22:08:10 UTC 2019-11-26 03:02:55 UTC FDB008639 1-Isobutanol Constituent of Moringa oleifera (horseradish tree). 1-Isobutanol is found in fats and oils, herbs and spices, and green vegetables. C21H27NO10 453.4398 453.163496089 4,5-bis(acetyloxy)-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 4,5-bis(acetyloxy)-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 163812-18-8 COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1 InChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26) LCQPFOZNYVLABG-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Hexoses Hydrocarbon derivatives Methylcarbamates O-glycosyl compounds Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Tricarboxylic acids and derivatives Acetal Aromatic heteromonocyclic compound Benzenoid Carbamic acid ester Carbonic acid derivative Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hexose monosaccharide Hydrocarbon derivative Methylcarbamate Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Tricarboxylic acid or derivatives logp 2.21 ALOGPS logs -3.01 ALOGPS solubility 4.42e-01 g/l ALOGPS logp 1.34 ChemAxon pka_strongest_acidic 13.89 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 4,5-bis(acetyloxy)-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate ChemAxon average_mass 453.4398 ChemAxon mono_mass 453.163496089 ChemAxon smiles COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1 ChemAxon formula C21H27NO10 ChemAxon inchi InChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26) ChemAxon inchikey LCQPFOZNYVLABG-UHFFFAOYSA-N ChemAxon polar_surface_area 135.69 ChemAxon refractivity 105.63 ChemAxon polarizability 45.43 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24688 Specdb::MsMs 79344 Specdb::MsMs 79345 Specdb::MsMs 79346 Specdb::MsMs 139911 Specdb::MsMs 139912 Specdb::MsMs 139913 HMDB31948 #<Reference:0x000055ce315dd4f0> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic