1.0 2010-04-08 22:09:50 UTC 2019-11-26 03:05:27 UTC FDB011803 trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester Constituent of Salvia officinalis (sage). trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester is found in herbs and spices. (E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid [b-D-apiofuranosyl-(1->6)-b-D-glucopyranosyl] ester trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester trans-Caffeic acid [b-D-apiofuranosyl-(1->6)-b-D-glucopyranosyl] ester C20H26O13 474.4126 474.137340918 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 501-16-6 OCC1(O)COC(OCC2OC(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+ LULOGYYPGZOKQW-DUXPYHPUSA-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 Carbonyl compounds Catechols Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives O-cinnamoyl glycosides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes Tertiary alcohols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol 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 Disaccharide Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety O-cinnamoyl glycoside O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene Tertiary alcohol Tetrahydrofuran logp -1.18 ALOGPS logs -1.88 ALOGPS solubility 6.29e+00 g/l ALOGPS melting_point Mp 69-71° logp -1.8 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 474.4126 ChemAxon mono_mass 474.137340918 ChemAxon smiles OCC1(O)COC(OCC2OC(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O ChemAxon formula C20H26O13 ChemAxon inchi InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+ ChemAxon inchikey LULOGYYPGZOKQW-DUXPYHPUSA-N ChemAxon polar_surface_area 215.83 ChemAxon refractivity 106.12 ChemAxon polarizability 45.78 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22699 Specdb::CMs 43447 Specdb::CMs 159748 Specdb::NmrOneD 121598 Specdb::NmrOneD 121599 Specdb::NmrOneD 121600 Specdb::NmrOneD 121601 Specdb::NmrOneD 121602 Specdb::NmrOneD 121603 Specdb::NmrOneD 121604 Specdb::NmrOneD 121605 Specdb::NmrOneD 121606 Specdb::NmrOneD 121607 Specdb::NmrOneD 121608 Specdb::NmrOneD 121609 Specdb::NmrOneD 121610 Specdb::NmrOneD 121611 Specdb::NmrOneD 121612 Specdb::NmrOneD 121613 Specdb::NmrOneD 121614 Specdb::NmrOneD 121615 Specdb::NmrOneD 121616 Specdb::NmrOneD 121617 Specdb::MsMs 76359 Specdb::MsMs 76360 Specdb::MsMs 76361 Specdb::MsMs 136170 Specdb::MsMs 136171 Specdb::MsMs 136172 Specdb::MsMs 2322307 Specdb::MsMs 2322308 Specdb::MsMs 2322309 Specdb::MsMs 2615862 Specdb::MsMs 2615863 Specdb::MsMs 2615864 HMDB33694 #<Reference:0x000055ce3176dd10> Herbs and Spices Unknown generic