1.0 2010-04-08 22:10:46 UTC 2019-11-26 03:08:33 UTC FDB013530 Cappariloside B Constituent of the fruit of Capparis spinosa (caper). Cappariloside B is found in capers and herbs and spices. Cappariloside B C22H28N2O11 496.4645 496.169309748 2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile 2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile 229483-42-5 OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2 YWQNATCXFBWYHU-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 heteropolycyclic compounds 3-alkylindoles Acetals Azacyclic compounds Benzenoids Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Substituted pyrroles 3-alkylindole Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonitrile Disaccharide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyrrole Secondary alcohol Substituted pyrrole logp -0.68 ALOGPS logs -1.60 ALOGPS solubility 1.25e+01 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 11.9 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile ChemAxon average_mass 496.4645 ChemAxon mono_mass 496.169309748 ChemAxon smiles OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C22H28N2O11 ChemAxon inchi InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2 ChemAxon inchikey YWQNATCXFBWYHU-UHFFFAOYSA-N ChemAxon polar_surface_area 218.11 ChemAxon refractivity 113.97 ChemAxon polarizability 47.99 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23074 Specdb::CMs 44098 Specdb::CMs 171627 Specdb::NmrOneD 128508 Specdb::NmrOneD 128509 Specdb::NmrOneD 128510 Specdb::NmrOneD 128511 Specdb::NmrOneD 128512 Specdb::NmrOneD 128513 Specdb::NmrOneD 128514 Specdb::NmrOneD 128515 Specdb::NmrOneD 128516 Specdb::NmrOneD 128517 Specdb::NmrOneD 128518 Specdb::NmrOneD 128519 Specdb::NmrOneD 128520 Specdb::NmrOneD 128521 Specdb::NmrOneD 128522 Specdb::NmrOneD 128523 Specdb::NmrOneD 128524 Specdb::NmrOneD 128525 Specdb::NmrOneD 128526 Specdb::NmrOneD 128527 Specdb::MsMs 53562 Specdb::MsMs 53563 Specdb::MsMs 53564 Specdb::MsMs 133170 Specdb::MsMs 133171 Specdb::MsMs 133172 Specdb::MsMs 2324626 Specdb::MsMs 2324627 Specdb::MsMs 2324628 Specdb::MsMs 2611424 Specdb::MsMs 2611425 Specdb::MsMs 2611426 HMDB34938 #<Reference:0x000055ce316152b0> Capers Type 1 specific Capparis spinosa 65558 Herbs and Spices Unknown generic