1.0 2019-10-16 14:44:39 UTC 2019-10-16 14:44:39 UTC FDB093772 Vanillin glucuronide C14H16O9 328.273 328.079432095 (2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 FHLOUKKMIKQAHL-BYNIDDHOSA-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 Alkyl aryl ethers Anisoles Benzaldehydes Benzoyl derivatives Beta hydroxy acids and derivatives Carboxylic acids Hexoses Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aldehyde Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Aryl-aldehyde Benzaldehyde Benzenoid Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp -0.74 ALOGPS logs -1.47 ALOGPS solubility 1.11e+01 g/l ALOGPS logp -0.72 ChemAxon pka_strongest_acidic 3.03 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 328.273 ChemAxon mono_mass 328.079432095 ChemAxon smiles [H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C14H16O9 ChemAxon inchi InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 ChemAxon inchikey FHLOUKKMIKQAHL-BYNIDDHOSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 73.1 ChemAxon polarizability 30.26 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2767403 Specdb::MsMs 2767404 Specdb::MsMs 2767405 Specdb::MsMs 2911118 Specdb::MsMs 2911119 Specdb::MsMs 2911120 Specdb::CMs 134696 Specdb::CMs 142430 Specdb::NmrOneD 75672 Specdb::NmrOneD 75673 Specdb::NmrOneD 75674 Specdb::NmrOneD 75675 Specdb::NmrOneD 75676 Specdb::NmrOneD 75677 Specdb::NmrOneD 75678 Specdb::NmrOneD 75679 Specdb::NmrOneD 75680 Specdb::NmrOneD 75681 Specdb::NmrOneD 75682 Specdb::NmrOneD 75683 Specdb::NmrOneD 75684 Specdb::NmrOneD 75685 Specdb::NmrOneD 75686 Specdb::NmrOneD 75687 Specdb::NmrOneD 75688 Specdb::NmrOneD 75689 Specdb::NmrOneD 75690 Specdb::NmrOneD 75691 FOBI:030458