1.0 2010-04-08 22:06:20 UTC 2019-11-26 03:00:08 UTC FDB004640 5-Hydroxycapsanthin 5-hydroxycapsanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxycapsanthin can be found in a number of food items such as green bell pepper, red bell pepper, pepper (c. annuum), and orange bell pepper, which makes 5-hydroxycapsanthin a potential biomarker for the consumption of these food products. C39H54O4 586.8437 586.402210216 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(O)C[C@@H](O)CC1(C)C InChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+/m1/s1 NMPHKTPIRWHDQK-GTYKUPBPSA-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 Acryloyl compounds Cyclic alcohols and derivatives Cyclopentanols Enols Enones Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic alcohol Cyclopentanol Enol Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid logp 7.36 ALOGPS logs -5.69 ALOGPS solubility 1.20e-03 g/l ALOGPS logp 7.36 ChemAxon pka_strongest_acidic 9.55 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one ChemAxon average_mass 586.8437 ChemAxon mono_mass 586.402210216 ChemAxon smiles O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(O)C[C@@H](O)CC1(C)C ChemAxon formula C39H54O4 ChemAxon inchi InChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+/m1/s1 ChemAxon inchikey NMPHKTPIRWHDQK-GTYKUPBPSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 192.68 ChemAxon polarizability 73.09 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67794 Specdb::MsMs 67795 Specdb::MsMs 67796 Specdb::MsMs 125688 Specdb::MsMs 125689 Specdb::MsMs 125690 Specdb::MsMs 3600797 Specdb::MsMs 3600798 Specdb::MsMs 3600799 Specdb::MsMs 3600800 Specdb::MsMs 3600801 Specdb::MsMs 3600802 Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072