1.0 2010-04-08 22:15:10 UTC 2019-11-26 03:19:15 UTC FDB020660 3',6-Disinapoylsucrose Constituent of radish (Raphanus sativus). 3',6-Disinapoylsucrose is found in root vegetables. (3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside 3-SF-6-Sglu 3,6'-Disinapoyl sucrose 3',6-Disinapoylsucrose C34H42O19 754.6859 754.232029162 {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 139891-98-8 COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+ FHIJMQWMMZEFBL-KQQUZDAGSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds Alkyl aryl ethers Anisoles C-glycosyl compounds Carbonyl compounds Cinnamic acid esters Dicarboxylic acids and derivatives Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Ketals Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes Tetrahydrofurans Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid or derivatives Dicarboxylic acid or derivatives Dimethoxybenzene Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Ketal M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene Tetrahydrofuran logp 1.12 ALOGPS logs -3.22 ALOGPS solubility 4.53e-01 g/l ALOGPS melting_point Mp 138-141° logp 0.3 ChemAxon pka_strongest_acidic 8.99 ChemAxon pka_strongest_basic -3 ChemAxon iupac {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 754.6859 ChemAxon mono_mass 754.232029162 ChemAxon smiles COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C34H42O19 ChemAxon inchi InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+ ChemAxon inchikey FHIJMQWMMZEFBL-KQQUZDAGSA-N ChemAxon polar_surface_area 279.05 ChemAxon refractivity 177.72 ChemAxon polarizability 74.46 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 17 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 305695 Specdb::MsMs 305696 Specdb::MsMs 305697 Specdb::MsMs 349156 Specdb::MsMs 349157 Specdb::MsMs 349158 Specdb::MsMs 2368314 Specdb::MsMs 2368315 Specdb::MsMs 2368316 Specdb::MsMs 2567914 Specdb::MsMs 2567915 Specdb::MsMs 2567916 Specdb::CMs 71876 Specdb::CMs 779277 Specdb::CMs 779278 Specdb::CMs 779279 Specdb::CMs 779280 Specdb::CMs 779281 Specdb::CMs 779282 Specdb::CMs 779283 Specdb::CMs 779284 Specdb::CMs 779285 Specdb::CMs 779286 Specdb::CMs 779287 Specdb::CMs 779288 Specdb::CMs 779289 Specdb::CMs 779290 Specdb::CMs 779291 Specdb::CMs 779292 Specdb::CMs 779293 Specdb::CMs 779294 Specdb::CMs 779295 Specdb::CMs 779296 Specdb::CMs 779297 Specdb::CMs 779298 Specdb::CMs 779299 Specdb::CMs 779300 HMDB40838 #<Reference:0x000055ce326a14a8> Root vegetables Unknown generic