1.0 2019-10-16 14:38:47 UTC 2019-10-16 14:38:47 UTC FDB093748 Piceid 4'-sulfate C20H22O11S 470.45 470.088282702 {4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid {4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid [H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1+/t16-,17-,18+,19-,20-/m1/s1 OPXYKICHKIQGOV-CUYWLFDKSA-N belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene glycosides Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Phenylsulfates Polyols Primary alcohols Secondary alcohols Styrenes Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Arylsulfate Benzenoid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Phenylsulfate Polyol Primary alcohol Secondary alcohol Stilbene glycoside Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.45 ALOGPS logs -2.43 ALOGPS solubility 1.73e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac {4-[(E)-2-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 470.45 ChemAxon mono_mass 470.088282702 ChemAxon smiles [H]\C(=C(\[H])C1=CC(O)=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1)C1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C20H22O11S ChemAxon inchi InChI=1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1+/t16-,17-,18+,19-,20-/m1/s1 ChemAxon inchikey OPXYKICHKIQGOV-CUYWLFDKSA-N ChemAxon polar_surface_area 183.21 ChemAxon refractivity 109.59 ChemAxon polarizability 45.53 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 133606 Specdb::CMs 141340 Specdb::MsMs 2325273 Specdb::MsMs 2325274 Specdb::MsMs 2325275 Specdb::MsMs 2610431 Specdb::MsMs 2610432 Specdb::MsMs 2610433 Specdb::NmrOneD 75432 Specdb::NmrOneD 75433 Specdb::NmrOneD 75434 Specdb::NmrOneD 75435 Specdb::NmrOneD 75436 Specdb::NmrOneD 75437 Specdb::NmrOneD 75438 Specdb::NmrOneD 75439 Specdb::NmrOneD 75440 Specdb::NmrOneD 75441 Specdb::NmrOneD 75442 Specdb::NmrOneD 75443 Specdb::NmrOneD 75444 Specdb::NmrOneD 75445 Specdb::NmrOneD 75446 Specdb::NmrOneD 75447 Specdb::NmrOneD 75448 Specdb::NmrOneD 75449 Specdb::NmrOneD 75450 Specdb::NmrOneD 75451 FOBI:030609