1.0 2010-04-08 22:12:07 UTC 2019-11-26 03:12:24 UTC FDB015891 Capsanthone Capsanthone is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Capsanthone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Capsanthone can be found in a number of food items such as yellow bell pepper, italian sweet red pepper, red bell pepper, and pepper (c. frutescens), which makes capsanthone a potential biomarker for the consumption of these food products. 3-Hydroxy-b,k-carotene-3',6'-dione Capsanthinone Capsanthone cyclohexyl benzamide derivative, 6 cyclohexyl benzamide derivative, 7 Ketocapsanthin C40H54O3 582.855 582.407295594 3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one 3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one 28368-01-6 C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- RSVFJNWBMXVMGE-QGLVDCRNSA-N belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Xanthophylls Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Cyclic ketones Enones Hydrocarbon derivatives Organic oxides Secondary alcohols Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic ketone Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Xanthophyll logp 8.20 ALOGPS logs -6.01 ALOGPS solubility 5.73e-04 g/l ALOGPS melting_point Mp 167° logp 8.71 ChemAxon pka_strongest_acidic 18.49 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one ChemAxon average_mass 582.855 ChemAxon mono_mass 582.407295594 ChemAxon smiles C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C ChemAxon formula C40H54O3 ChemAxon inchi InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- ChemAxon inchikey RSVFJNWBMXVMGE-QGLVDCRNSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 193.94 ChemAxon polarizability 71.43 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 101826 Specdb::MsMs 101827 Specdb::MsMs 101828 Specdb::MsMs 167514 Specdb::MsMs 167515 Specdb::MsMs 167516 Specdb::MsMs 3605878 Specdb::MsMs 3605879 Specdb::MsMs 3605880 Specdb::MsMs 3605881 Specdb::MsMs 3605882 Specdb::MsMs 3605883 Green bell pepper Type 1 specific Capsicum annuum 4072 Italian sweet red pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072