1.0 2019-10-16 14:41:07 UTC 2019-10-16 14:41:08 UTC FDB093755 Sinapic acid glucuronide C17H20O11 400.336 400.100561464 (2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)/t11-,12-,13+,15-,17+/m0/s1 SVMPWPWAQOHKHG-UOZBHZCFSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cinnamic acids Coumaric acids and derivatives Dicarboxylic acids and derivatives Dimethoxybenzenes Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyrans Secondary alcohols Styrenes 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Cinnamic acid or derivatives Coumaric acid or derivatives Dicarboxylic acid or derivatives Dimethoxybenzene Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid M-dimethoxybenzene Methoxybenzene 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 Styrene logp -0.08 ALOGPS logs -2.11 ALOGPS solubility 3.12e+00 g/l ALOGPS logp -0.43 ChemAxon pka_strongest_acidic 2.97 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 400.336 ChemAxon mono_mass 400.100561464 ChemAxon smiles [H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C17H20O11 ChemAxon inchi InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)/t11-,12-,13+,15-,17+/m0/s1 ChemAxon inchikey SVMPWPWAQOHKHG-UOZBHZCFSA-N ChemAxon polar_surface_area 172.21 ChemAxon refractivity 89.98 ChemAxon polarizability 37.77 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 163583 Specdb::NmrOneD 75472 Specdb::NmrOneD 75473 Specdb::NmrOneD 75474 Specdb::NmrOneD 75475 Specdb::NmrOneD 75476 Specdb::NmrOneD 75477 Specdb::NmrOneD 75478 Specdb::NmrOneD 75479 Specdb::NmrOneD 75480 Specdb::NmrOneD 75481 Specdb::NmrOneD 75482 Specdb::NmrOneD 75483 Specdb::NmrOneD 75484 Specdb::NmrOneD 75485 Specdb::NmrOneD 75486 Specdb::NmrOneD 75487 Specdb::NmrOneD 75488 Specdb::NmrOneD 75489 Specdb::NmrOneD 75490 Specdb::NmrOneD 75491 Specdb::MsMs 3061700 Specdb::MsMs 3061701 Specdb::MsMs 3061702 Specdb::MsMs 3109416 Specdb::MsMs 3109417 Specdb::MsMs 3109418 FOBI:030413