1.0 2010-04-08 22:05:16 UTC 2020-02-24 19:10:26 UTC FDB002177 2-Feruloyl-1-sinapoylgentiobiose Constituent of broccoli florets (Brassica oleracea variety italica). 2-Feruloyl-1-sinapoylgentiobiose is found in broccoli and brassicas. 2-Feruloyl-1-sinapoylgentiobiose C33H40O18 724.6599 724.221464476 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)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=C2)=CC(OC)=C1O InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+ QYKVHEQRAXPEEL-XVYDYJIPSA-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 1-hydroxy-2-unsubstituted benzenoids 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 1-hydroxy-2-unsubstituted benzenoid 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 0.88 ALOGPS logs -3.29 ALOGPS solubility 3.70e-01 g/l ALOGPS logp 0.28 ChemAxon pka_strongest_acidic 9.19 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)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 724.6599 ChemAxon mono_mass 724.221464476 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=C2)=CC(OC)=C1O ChemAxon formula C33H40O18 ChemAxon inchi InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+ ChemAxon inchikey QYKVHEQRAXPEEL-XVYDYJIPSA-N ChemAxon polar_surface_area 269.82 ChemAxon refractivity 170.82 ChemAxon polarizability 72.81 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94482 Specdb::MsMs 94483 Specdb::MsMs 94484 Specdb::MsMs 158514 Specdb::MsMs 158515 Specdb::MsMs 158516 Specdb::MsMs 2774525 Specdb::MsMs 2774526 Specdb::MsMs 2774527 Specdb::MsMs 2904828 Specdb::MsMs 2904829 Specdb::MsMs 2904830 Specdb::CMs 69833 Specdb::CMs 761867 Specdb::CMs 761868 Specdb::CMs 761869 Specdb::CMs 761870 Specdb::CMs 761871 Specdb::CMs 761872 Specdb::CMs 761873 Specdb::CMs 761874 Specdb::CMs 761875 Specdb::CMs 761876 Specdb::CMs 761877 Specdb::CMs 761878 Specdb::CMs 761879 Specdb::CMs 761880 Specdb::CMs 761881 Specdb::CMs 761882 Specdb::CMs 761883 Specdb::CMs 761884 Specdb::CMs 761885 Specdb::CMs 761886 Specdb::CMs 761887 Specdb::CMs 761888 Specdb::CMs 761889 Specdb::CMs 761890 HMDB30334 #<Reference:0x000055ce32614530> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 1.316 1.31599997 1.31599997 mg/100 g