1.0 2010-04-08 22:15:12 UTC 2019-11-26 03:19:20 UTC FDB020709 Schaftoside 4'-glucoside Constituent of Ceratonia siliqua (carob). Schaftoside 4'-glucoside is found in carob, beverages, and fruits. 12-Phenyl-dodecanoic acid 12-Phenyldodecanoic acid 12-Phenyllauric acid Benzenedodecanoic acid Omega-phenyldodecanoic acid Schaftoside 4'-glucoside Schaftoside 4'-O-glucoside C32H38O19 726.6327 726.200729034 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 151922-20-2 OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(O)C(C4OCC(O)C(O)C4O)=C3O2)C(O)C(O)C1O InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 RQNICSULQVIVER-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals C-glycosyl compounds Chromones Dialkyl ethers Flavones Flavonoid 8-C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Ether Flavone Flavonoid c-glycoside Flavonoid o-glycoside Flavonoid-4p-o-glycoside Flavonoid-8-c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -1.21 ALOGPS logs -1.82 ALOGPS solubility 1.10e+01 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 5.76 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one ChemAxon average_mass 726.6327 ChemAxon mono_mass 726.200729034 ChemAxon smiles OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(O)C(C4OCC(O)C(O)C4O)=C3O2)C(O)C(O)C1O ChemAxon formula C32H38O19 ChemAxon inchi InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 ChemAxon inchikey RQNICSULQVIVER-UHFFFAOYSA-N ChemAxon polar_surface_area 326.21 ChemAxon refractivity 165.33 ChemAxon polarizability 70.54 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 293740 Specdb::MsMs 293741 Specdb::MsMs 293742 Specdb::MsMs 334276 Specdb::MsMs 334277 Specdb::MsMs 334278 Specdb::MsMs 2782543 Specdb::MsMs 2782544 Specdb::MsMs 2782545 Specdb::MsMs 2925922 Specdb::MsMs 2925923 Specdb::MsMs 2925924 Specdb::NmrOneD 43962 Specdb::NmrOneD 43963 Specdb::NmrOneD 43964 Specdb::NmrOneD 43965 Specdb::NmrOneD 43966 Specdb::NmrOneD 43967 Specdb::NmrOneD 43968 Specdb::NmrOneD 43969 Specdb::NmrOneD 43970 Specdb::NmrOneD 43971 Specdb::NmrOneD 43972 Specdb::NmrOneD 43973 Specdb::NmrOneD 43974 Specdb::NmrOneD 43975 Specdb::NmrOneD 43976 Specdb::NmrOneD 43977 Specdb::NmrOneD 43978 Specdb::NmrOneD 43979 Specdb::NmrOneD 43980 Specdb::NmrOneD 43981 Specdb::CMs 764357 Specdb::CMs 764358 Specdb::CMs 764359 Specdb::CMs 764360 Specdb::CMs 764361 Specdb::CMs 764362 Specdb::CMs 764363 Specdb::CMs 764364 Specdb::CMs 764365 Specdb::CMs 764366 Specdb::CMs 764367 Specdb::CMs 764368 Specdb::CMs 764369 Specdb::CMs 764370 Specdb::CMs 764371 Specdb::CMs 764372 Specdb::CMs 764373 Specdb::CMs 764374 Specdb::CMs 764375 Specdb::CMs 764376 Specdb::CMs 764377 Specdb::CMs 764378 Specdb::CMs 764379 Specdb::CMs 764380 Specdb::CMs 764381 HMDB40878 #<Reference:0x000055ce3073a218> Beverages Unknown generic Carob Type 1 specific Ceratonia siliqua 20340 Fruits Unknown generic