1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:37 UTC FDB014172 6-Caffeoylsucrose Constituent of Salvia officinalis (sage). 6-Caffeoylsucrose is found in tea and herbs and spices. 6-Caffeoylsucrose C21H28O14 504.4386 504.147905604 (6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate OCC1OC(CO)(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+ UZUDNVXQOKQTDO-DUXPYHPUSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Dialkyl ethers Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Dialkyl ether Disaccharide Ether Hydrocarbon derivative O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Polyol Secondary alcohol Tetrahydrofuran logp -1.24 ALOGPS logs -1.73 ALOGPS solubility 9.42e+00 g/l ALOGPS melting_point Mp 210-212° logp -2.1 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 504.4386 ChemAxon mono_mass 504.147905604 ChemAxon smiles OCC1OC(CO)(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O ChemAxon formula C21H28O14 ChemAxon inchi InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+ ChemAxon inchikey UZUDNVXQOKQTDO-DUXPYHPUSA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 112.3 ChemAxon polarizability 47.85 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26430 Specdb::CMs 44410 Specdb::MsMs 66312 Specdb::MsMs 66313 Specdb::MsMs 66314 Specdb::MsMs 123840 Specdb::MsMs 123841 Specdb::MsMs 123842 Specdb::MsMs 2778110 Specdb::MsMs 2778111 Specdb::MsMs 2778112 Specdb::MsMs 2901330 Specdb::MsMs 2901331 Specdb::MsMs 2901332 Specdb::NmrOneD 131858 Specdb::NmrOneD 131859 Specdb::NmrOneD 131860 Specdb::NmrOneD 131861 Specdb::NmrOneD 131862 Specdb::NmrOneD 131863 Specdb::NmrOneD 131864 Specdb::NmrOneD 131865 Specdb::NmrOneD 131866 Specdb::NmrOneD 131867 Specdb::NmrOneD 131868 Specdb::NmrOneD 131869 Specdb::NmrOneD 131870 Specdb::NmrOneD 131871 Specdb::NmrOneD 131872 Specdb::NmrOneD 131873 Specdb::NmrOneD 131874 Specdb::NmrOneD 131875 Specdb::NmrOneD 131876 Specdb::NmrOneD 131877 HMDB35486 #<Reference:0x000055ce317f0080> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442