1.0 2010-04-08 22:15:27 UTC 2025-11-19 02:35:21 UTC FDB021066 1-O-Sinapoylglucose Present in rhubarb (Rheum rhaponticum) and cabbage (Brassica oleracea). 1-O-Sinapoylglucose is found in brussel sprouts, brassicas, and green vegetables. 1-O-Sinapoylglucose C17H22O10 386.3506 386.121296924 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+ XRKBRPFTFKKHEF-ONEGZZNKSA-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 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl sulfates Carbonyl compounds Catechols Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharide sulfates O-cinnamoyl glycosides Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Styrenes Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl sulfate Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Monosaccharide sulfate O-cinnamoyl glycoside Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.18 ALOGPS logs -2.05 ALOGPS solubility 3.47e+00 g/l ALOGPS logp -0.52 ChemAxon pka_strongest_acidic 9.29 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 386.3506 ChemAxon mono_mass 386.121296924 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C17H22O10 ChemAxon inchi InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+ ChemAxon inchikey XRKBRPFTFKKHEF-ONEGZZNKSA-N ChemAxon polar_surface_area 155.14 ChemAxon refractivity 90.4 ChemAxon polarizability 38.21 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 45142 Specdb::NmrOneD 45143 Specdb::NmrOneD 45144 Specdb::NmrOneD 45145 Specdb::NmrOneD 45146 Specdb::NmrOneD 45147 Specdb::NmrOneD 45148 Specdb::NmrOneD 45149 Specdb::NmrOneD 45150 Specdb::NmrOneD 45151 Specdb::NmrOneD 45152 Specdb::NmrOneD 45153 Specdb::NmrOneD 45154 Specdb::NmrOneD 45155 Specdb::NmrOneD 45156 Specdb::NmrOneD 45157 Specdb::NmrOneD 45158 Specdb::NmrOneD 45159 Specdb::NmrOneD 45160 Specdb::NmrOneD 45161 Specdb::CMs 25629 Specdb::CMs 47158 Specdb::CMs 168097 Specdb::MsMs 322780 Specdb::MsMs 322781 Specdb::MsMs 322782 Specdb::MsMs 370783 Specdb::MsMs 370784 Specdb::MsMs 370785 Specdb::MsMs 2714932 Specdb::MsMs 2714933 Specdb::MsMs 2714934 Specdb::MsMs 2967816 Specdb::MsMs 2967817 Specdb::MsMs 2967818 HMDB41175 #<Reference:0x000055ce31ed5d50> Brassicas Unknown generic 3705 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Green vegetables Unknown generic