1.0 2010-04-08 22:13:45 UTC 2019-11-26 03:16:15 UTC FDB018512 Semi-beta-carotenone Isolated from Triphasia trifolia (limeberry). Semi-beta-carotenone is found in fruits. Semi-beta-carotenone C40H56O2 568.8714 568.428031036 (8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione (8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione 20126-73-2 CC(=O)CCCC(C)(C)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(C)CCCC1(C)C InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13-,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ PDBIWYOLPQXSTF-LXAKRSFRSA-N belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Sesquaterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquaterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Enones Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Sesquaterpenoid logp 9.14 ALOGPS logs -6.14 ALOGPS solubility 4.09e-04 g/l ALOGPS melting_point Mp 118-119° logp 10.61 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione ChemAxon average_mass 568.8714 ChemAxon mono_mass 568.428031036 ChemAxon smiles CC(=O)CCCC(C)(C)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(C)CCCC1(C)C ChemAxon formula C40H56O2 ChemAxon inchi InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13-,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ ChemAxon inchikey PDBIWYOLPQXSTF-LXAKRSFRSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 194.22 ChemAxon polarizability 73.7 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15802 Specdb::MsMs 56535 Specdb::MsMs 56536 Specdb::MsMs 56537 Specdb::MsMs 111975 Specdb::MsMs 111976 Specdb::MsMs 111977 Specdb::MsMs 2275611 Specdb::MsMs 2275612 Specdb::MsMs 2275613 Specdb::MsMs 3093346 Specdb::MsMs 3093347 Specdb::MsMs 3093348 HMDB39017 #<Reference:0x000055ce334597f8> Fruits Unknown generic