1.0 2019-08-26 17:01:25 UTC 2025-11-19 03:06:36 UTC FDB093521 p-coumaroyl hexose C45H82O2 655.149 654.63148188 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate p-coumaroyl-D-glucose CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]4(C)CC[C@H]23)C1 InChI=1S/C45H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h34-42H,8-33H2,1-7H3/t35-,36?,37?,38+,39?,40-,41+,42+,44+,45-/m1/s1 QXDOCEWFNOQOEP-XPTFDYHASA-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 Carbonyl compounds Coumaric acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-cinnamoyl glycosides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid glycoside Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-cinnamoyl glycoside Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene O-acyl carbohydrate logp -0.51 ALOGPS logs -1.60 ALOGPS solubility 8.20e+00 g/l ALOGPS logp -0.2 ChemAxon pka_strongest_acidic 9.4 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 655.149 ChemAxon mono_mass 654.63148188 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CCC3[C@@H]4CC[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]4(C)CC[C@H]23)C1 ChemAxon formula C45H82O2 ChemAxon inchi InChI=1S/C45H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h34-42H,8-33H2,1-7H3/t35-,36?,37?,38+,39?,40-,41+,42+,44+,45-/m1/s1 ChemAxon inchikey QXDOCEWFNOQOEP-XPTFDYHASA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 77.47 ChemAxon polarizability 32.26 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76959 Specdb::MsMs 76960 Specdb::MsMs 76961 Specdb::MsMs 136932 Specdb::MsMs 136933 Specdb::MsMs 136934 Specdb::MsMs 3598729 Specdb::MsMs 3598730 Specdb::MsMs 3598731 Specdb::MsMs 3598732 Specdb::MsMs 3598733 Specdb::MsMs 3598734 Amaranth Type 1 specific Amaranthus 3564 American cranberry Type 1 specific Vaccinium macrocarpon 13750 8.6 8.6 8.6 mg/100 g Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949