1.0 2010-04-08 22:05:28 UTC 2020-02-24 19:10:35 UTC FDB002682 1,26-Dicaffeoylhexacosanediol Isolated from oats (Avena sativa). 1,26-Dicaffeoylhexacosanediol is found in oat and cereals and cereal products. 1,26-Dicaffeoylhexacosanediol 1,26-Hexacosanediol dicaffeate C44H66O8 722.99 722.475769088 26-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 26-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2/b31-27+,32-28+ MRSDYZWGUXOJBW-WWQQVGJXSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Catechols Cinnamic acid esters Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Fatty alcohol esters Hydrocarbon derivatives Organic oxides Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Coumaric acid or derivatives Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Fatty alcohol ester Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Styrene logp 9.43 ALOGPS logs -7.00 ALOGPS solubility 7.21e-05 g/l ALOGPS melting_point Mp 140-141° logp 14 ChemAxon pka_strongest_acidic 8.91 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 26-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 722.99 ChemAxon mono_mass 722.475769088 ChemAxon smiles OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 ChemAxon formula C44H66O8 ChemAxon inchi InChI=1S/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2/b31-27+,32-28+ ChemAxon inchikey MRSDYZWGUXOJBW-WWQQVGJXSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 212.34 ChemAxon polarizability 91 ChemAxon rotatable_bond_count 33 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 73156 Specdb::CMs 761461 Specdb::CMs 761462 Specdb::CMs 761463 Specdb::CMs 761464 Specdb::CMs 761465 Specdb::CMs 761466 Specdb::CMs 761467 Specdb::CMs 761468 Specdb::MsMs 48798 Specdb::MsMs 48799 Specdb::MsMs 48800 Specdb::MsMs 135849 Specdb::MsMs 135850 Specdb::MsMs 135851 Specdb::MsMs 2844707 Specdb::MsMs 2844708 Specdb::MsMs 2844709 Specdb::MsMs 2860492 Specdb::MsMs 2860493 Specdb::MsMs 2860494 HMDB30750 #<Reference:0x000055ce304e4f68> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498