1.0 2010-04-08 22:05:16 UTC 2020-02-24 19:10:26 UTC FDB002178 1,2-Disinapoylgentiobiose Constituent of broccoli florets (Brassica oleracea variety italica). 1,2-Disinapoylgentiobiose is found in broccoli and brassicas. 1,2-Disinapoylgentiobiose C34H42O19 754.6859 754.232029162 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+ MBGNTECDWBKCKH-KQQUZDAGSA-N belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Hydroxycinnamic acid glycosides Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Carbonyl compounds Coumaric acids and derivatives Dicarboxylic acids and derivatives Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxyphenols O-cinnamoyl glycosides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid 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 Hydroxycinnamic acid glycoside M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-cinnamoyl glycoside 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 logp 0.89 ALOGPS logs -3.35 ALOGPS solubility 3.36e-01 g/l ALOGPS logp 0.13 ChemAxon pka_strongest_acidic 8.99 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (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)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O ChemAxon formula C34H42O19 ChemAxon inchi InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+ ChemAxon inchikey MBGNTECDWBKCKH-KQQUZDAGSA-N ChemAxon polar_surface_area 279.05 ChemAxon refractivity 177.29 ChemAxon polarizability 75.62 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 17 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 44874 Specdb::MsMs 44875 Specdb::MsMs 44876 Specdb::MsMs 162333 Specdb::MsMs 162334 Specdb::MsMs 162335 Specdb::MsMs 2307282 Specdb::MsMs 2307283 Specdb::MsMs 2307284 Specdb::MsMs 2654459 Specdb::MsMs 2654460 Specdb::MsMs 2654461 Specdb::CMs 67242 Specdb::CMs 779124 Specdb::CMs 779125 Specdb::CMs 779126 Specdb::CMs 779127 Specdb::CMs 779128 Specdb::CMs 779129 Specdb::CMs 779130 Specdb::CMs 779131 Specdb::CMs 779132 Specdb::CMs 779133 Specdb::CMs 779134 Specdb::CMs 779135 Specdb::CMs 779136 Specdb::CMs 779137 Specdb::CMs 779138 Specdb::CMs 779139 Specdb::CMs 779140 Specdb::CMs 779141 Specdb::CMs 779142 Specdb::CMs 779143 Specdb::CMs 779144 Specdb::CMs 779145 Specdb::CMs 779146 Specdb::CMs 779147 HMDB30335 #<Reference:0x000055ce32156f20> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 0.6338 1.267600005 0.0 mg/100 g