1.0 2010-04-08 22:05:37 UTC 2020-02-24 19:10:40 UTC FDB003029 5-Heneicosyl-1,3-benzenediol Constituent of wheat bran. 5-Heneicosyl-1,3-benzenediol is found in many foods, some of which are breakfast cereal, oat, rye bread, and cereals and cereal products. 1,3-benzenediol, 5-heneicosyl- 5-Heneicosylresorcinol C27H48O2 404.6688 404.36543078 5-henicosylbenzene-1,3-diol 5-henicosylbenzene-1,3-diol 70110-59-7 CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 BLHLKJLSYHEOGY-UHFFFAOYSA-N belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Resorcinols Organic compounds Benzenoids Phenols Benzenediols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Organooxygen compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Resorcinol logp 9.78 ALOGPS logs -6.90 ALOGPS solubility 5.06e-05 g/l ALOGPS melting_point Mp 99.5-100.5° logp 10.77 ChemAxon pka_strongest_acidic 9.36 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac 5-henicosylbenzene-1,3-diol ChemAxon average_mass 404.6688 ChemAxon mono_mass 404.36543078 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 ChemAxon formula C27H48O2 ChemAxon inchi InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 ChemAxon inchikey BLHLKJLSYHEOGY-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 127.08 ChemAxon polarizability 55.16 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10639 Specdb::CMs 42316 Specdb::CMs 160017 Specdb::MsMs 74874 Specdb::MsMs 74875 Specdb::MsMs 74876 Specdb::MsMs 134391 Specdb::MsMs 134392 Specdb::MsMs 134393 Specdb::MsMs 2410753 Specdb::MsMs 2410754 Specdb::MsMs 2410755 Specdb::MsMs 2554723 Specdb::MsMs 2554724 Specdb::MsMs 2554725 HMDB31035 #<Reference:0x000055ce2ca0e448> Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 1.189869 1.189869257 1.189869257 mg/100 g Breakfast cereal Type 2 specific 49.239999 92.767997742 5.712000132 mg/100 g 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 9.823288 19.29102069 0.355555561 mg/100 g Corn Type 1 specific Zea mays 4577 0.0 0.0 0.0 mg/100 g Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 11.909841 23.819682381 0.0 mg/100 g Milk and milk products Unknown generic Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 0.0 0.0 0.0 mg/100 g Oriental wheat Type 1 specific Triticum turanicum 376534 Pasta Type 2 specific 6.874092 11.948183537 1.799999952 mg/100 g Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 0.0 0.0 0.0 mg/100 g Rye Type 1 specific Secale cereale 4550 9.292338 16.178975114 2.405700048 mg/100 g Rye bread Type 2 specific 14.637 14.636999818 14.636999818 mg/100 g 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 Wheat bread Type 2 specific 5.4345 10.869000038 0.0 mg/100 g Wild rice Type 1 specific Zizania 15949