1.0 2010-04-08 22:06:19 UTC 2025-11-18 22:56:52 UTC FDB004606 1-O-Caffeoyl-beta-D-glucose 1-o-caffeoyl-beta-d-glucose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1-o-caffeoyl-beta-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-caffeoyl-beta-d-glucose can be found in a number of food items such as wild leek, garden onion, orange bell pepper, and green bell pepper, which makes 1-o-caffeoyl-beta-d-glucose a potential biomarker for the consumption of these food products. C15H18O9 342.298 342.095082174 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 1-caffeoyl-β-D-glucose 14364-08-0 OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 WQSDYZZEIBAPIN-VBQORRLJSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Secondary alcohols Triterpenoids 3-beta-hydroxysteroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Delta-7-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Triterpenoid logp -0.70 ALOGPS logs -1.69 ALOGPS solubility 6.98e+00 g/l ALOGPS logp -0.51 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 342.298 ChemAxon mono_mass 342.095082174 ChemAxon smiles OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C15H18O9 ChemAxon inchi InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 ChemAxon inchikey WQSDYZZEIBAPIN-VBQORRLJSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 79.45 ChemAxon polarizability 32.44 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 60369 Specdb::MsMs 60370 Specdb::MsMs 60371 Specdb::MsMs 116682 Specdb::MsMs 116683 Specdb::MsMs 116684 Specdb::MsMs 3600680 Specdb::MsMs 3600681 Specdb::MsMs 3600682 Specdb::MsMs 3600683 Specdb::MsMs 3600684 Specdb::MsMs 3600685 Garden onion Type 1 specific Allium cepa 4679 Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Wild leek Type 1 specific Allium ampeloprasum 4681 Yellow bell pepper Type 1 specific Capsicum annuum 4072