1.0 2010-04-08 22:12:59 UTC 2019-11-26 03:14:35 UTC FDB017276 1,28-Dicaffeoyloctacosanediol Occurs in oats (Avena sativa). 1,28-Dicaffeoyloctacosanediol is found in oat and cereals and cereal products. 1,28-Dicaffeoyloctacosanediol C46H70O8 751.0432 750.507069216 28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ IXOGPOOZKLHKNF-BNRZXNFUSA-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 9.71 ALOGPS logs -7.13 ALOGPS solubility 5.56e-05 g/l ALOGPS logp 14.89 ChemAxon pka_strongest_acidic 8.91 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 751.0432 ChemAxon mono_mass 750.507069216 ChemAxon smiles OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 ChemAxon formula C46H70O8 ChemAxon inchi InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ ChemAxon inchikey IXOGPOOZKLHKNF-BNRZXNFUSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 221.55 ChemAxon polarizability 95.38 ChemAxon rotatable_bond_count 35 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 63347 Specdb::CMs 777707 Specdb::CMs 777708 Specdb::CMs 777709 Specdb::CMs 777710 Specdb::CMs 777711 Specdb::CMs 777712 Specdb::CMs 777713 Specdb::CMs 777714 Specdb::MsMs 52437 Specdb::MsMs 52438 Specdb::MsMs 52439 Specdb::MsMs 174216 Specdb::MsMs 174217 Specdb::MsMs 174218 Specdb::MsMs 2674795 Specdb::MsMs 2674796 Specdb::MsMs 2674797 Specdb::MsMs 3034763 Specdb::MsMs 3034764 Specdb::MsMs 3034765 HMDB38064 #<Reference:0x000055ce31beb838> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Oat Type 1 specific Avena sativa 4498