1.0 2019-08-26 17:01:28 UTC 2019-11-26 03:24:12 UTC FDB093522 caffeoyl hexose C46H78O2 663.128 662.600181752 (2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one (2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]3(C)CC[C@]21[H] InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1 DWTYTVTUGPAKRN-MRDGGECFSA-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acryloyl compounds Alpha-hydroxy ketones C-glycosyl compounds Catechols Enones Hemiacetals Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes b'-hydroxy-alpha,beta-unsaturated ketones 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acryloyl-group Alcohol Alpha,beta-unsaturated ketone Alpha-hydroxy ketone Aromatic heteromonocyclic compound B'-hydroxy-alpha,beta-unsaturated-ketone Benzenoid C-glycosyl compound Carbonyl group Catechol Enone Glycosyl compound Hemiacetal Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene logp -0.65 ALOGPS logs -1.50 ALOGPS solubility 1.08e+01 g/l ALOGPS logp -0.83 ChemAxon pka_strongest_acidic 8.84 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one ChemAxon average_mass 663.128 ChemAxon mono_mass 662.600181752 ChemAxon smiles [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]3(C)CC[C@]21[H] ChemAxon formula C46H78O2 ChemAxon inchi InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1 ChemAxon inchikey DWTYTVTUGPAKRN-MRDGGECFSA-N ChemAxon polar_surface_area 167.91 ChemAxon refractivity 80.19 ChemAxon polarizability 32.38 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609250 Specdb::MsMs 3609251 Specdb::MsMs 3609252 Specdb::MsMs 3609253 Specdb::MsMs 3609254 Specdb::MsMs 3609255 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