1.0 2011-03-17 23:28:13 UTC 2019-11-26 03:20:49 UTC FDB021728 8'-Apo-b-caroten-8'-ol 8'-apo-b-caroten-8'-ol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 8'-apo-b-caroten-8'-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 8'-apo-b-caroten-8'-ol can be found in mandarin orange (clementine, tangerine), which makes 8'-apo-b-caroten-8'-ol a potential biomarker for the consumption of this food product. 8'-Apo-b-caroten-8'-al; 8'-Alcohol 8'-Apo-b-caroten-8'-ol C30H42O 418.6539 418.323565966 (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol 6541-41-9 C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+ YKSARTKNUYWHKA-IPIGPKAOSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homomonocyclic compounds Hydrocarbon derivatives Long-chain fatty alcohols Primary alcohols Alcohol Aliphatic homomonocyclic compound Fatty acyl Fatty alcohol Hydrocarbon derivative Long chain fatty alcohol Organic oxygen compound Organooxygen compound Primary alcohol Triterpenoid logp 7.79 ALOGPS logs -5.69 ALOGPS solubility 8.58e-04 g/l ALOGPS melting_point Mp 148-149? logp 7.29 ChemAxon pka_strongest_acidic 16.76 ChemAxon pka_strongest_basic -2 ChemAxon iupac (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol ChemAxon average_mass 418.6539 ChemAxon mono_mass 418.323565966 ChemAxon smiles C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C ChemAxon formula C30H42O ChemAxon inchi InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+ ChemAxon inchikey YKSARTKNUYWHKA-IPIGPKAOSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 147.76 ChemAxon polarizability 54.05 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1258132 Specdb::MsMs 1258133 Specdb::MsMs 1258134 Specdb::MsMs 1373287 Specdb::MsMs 1373288 Specdb::MsMs 1373289 Specdb::MsMs 3220966 Specdb::MsMs 3220967 Specdb::MsMs 3220968 Specdb::MsMs 3606895 Specdb::MsMs 3606896 Specdb::MsMs 3606897 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571