1.0 2019-08-26 17:01:21 UTC 2019-11-26 03:24:12 UTC FDB093519 p-coumaroyl pentose C44H80O2 641.122 640.615831816 (1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione (1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione [H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)COC(=O)CCCCCCCCCCCCCCC InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1 JUQORKCNTTYBQT-JWMHQVRSSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds Acyloins Alpha-diketones Alpha-hydroxy ketones Beta-hydroxy ketones Enones Fatty alcohols Hydrocarbon derivatives Monosaccharides Organic oxides Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Acryloyl-group Acyloin Alcohol Alpha,beta-unsaturated ketone Alpha-diketone Alpha-hydroxy ketone Aromatic homomonocyclic compound Benzenoid Beta-hydroxy ketone Carbonyl group Enone Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Phenol Polyol Primary alcohol Secondary alcohol Styrene logp -0.25 ALOGPS logs -1.90 ALOGPS solubility 3.77e+00 g/l ALOGPS logp -0.1 ChemAxon pka_strongest_acidic 8.62 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione ChemAxon average_mass 641.122 ChemAxon mono_mass 640.615831816 ChemAxon smiles [H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)COC(=O)CCCCCCCCCCCCCCC ChemAxon formula C44H80O2 ChemAxon inchi InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1 ChemAxon inchikey JUQORKCNTTYBQT-JWMHQVRSSA-N ChemAxon polar_surface_area 135.29 ChemAxon refractivity 73.6 ChemAxon polarizability 29.07 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609232 Specdb::MsMs 3609233 Specdb::MsMs 3609234 Specdb::MsMs 3609235 Specdb::MsMs 3609236 Specdb::MsMs 3609237 Amaranth Type 1 specific Amaranthus 3564 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