1.0 2010-04-08 22:13:41 UTC 2019-11-26 03:16:07 UTC FDB018405 Sambacolignoside Isolated from leaves of Jasminum sambac (Arabian jasmine). Sambacolignoside is found in tea and herbs and spices. C43H54O22 922.8757 922.310673412 methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate methyl (5E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate 114449-12-6 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+ URBPIXMUXQEKHZ-DENHBWNVSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Aromatic monoterpenoids Bicyclic monoterpenoids Carbonyl compounds Dialkyl ethers Dicarboxylic acids and derivatives Enoate esters Furofuran lignans Furofurans Hydrocarbon derivatives Iridoids and derivatives Methoxybenzenes Methoxyphenols Methyl esters Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Saccharolipids Secondary alcohols Sugar acids and derivatives Terpene glycosides Tetrahydrofurans Vinylogous esters 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Aromatic monoterpenoid Benzenoid Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Enoate ester Ether Furanoid lignan Furofuran Furofuran lignan skeleton Glycosyl compound Hydrocarbon derivative Lignan glycoside Methoxybenzene Methoxyphenol Methyl ester Monocyclic benzene moiety Monosaccharide Monoterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Saccharolipid Secoiridoid-skeleton Secondary alcohol Sugar acid Terpene glycoside Tetrahydrofuran Vinylogous ester logp 1.08 ALOGPS logs -3.03 ALOGPS solubility 8.59e-01 g/l ALOGPS logp -0.82 ChemAxon pka_strongest_acidic 9.61 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate ChemAxon average_mass 922.8757 ChemAxon mono_mass 922.310673412 ChemAxon smiles COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O ChemAxon formula C43H54O22 ChemAxon inchi InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+ ChemAxon inchikey URBPIXMUXQEKHZ-DENHBWNVSA-N ChemAxon polar_surface_area 317.74 ChemAxon refractivity 215.02 ChemAxon polarizability 89.61 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 20 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 30122 Specdb::NmrOneD 30123 Specdb::NmrOneD 30124 Specdb::NmrOneD 30125 Specdb::NmrOneD 30126 Specdb::NmrOneD 30127 Specdb::NmrOneD 30128 Specdb::NmrOneD 30129 Specdb::NmrOneD 30130 Specdb::NmrOneD 30131 Specdb::NmrOneD 30132 Specdb::NmrOneD 30133 Specdb::NmrOneD 30134 Specdb::NmrOneD 30135 Specdb::NmrOneD 30136 Specdb::NmrOneD 30137 Specdb::NmrOneD 30138 Specdb::NmrOneD 30139 Specdb::NmrOneD 30140 Specdb::NmrOneD 30141 Specdb::MsMs 48177 Specdb::MsMs 48178 Specdb::MsMs 48179 Specdb::MsMs 145470 Specdb::MsMs 145471 Specdb::MsMs 145472 Specdb::MsMs 2294622 Specdb::MsMs 2294623 Specdb::MsMs 2294624 Specdb::MsMs 2641567 Specdb::MsMs 2641568 Specdb::MsMs 2641569 HMDB38933 #<Reference:0x000055ce300bbba8> 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