1.0 2010-04-08 22:12:03 UTC 2019-11-26 03:12:14 UTC FDB015800 Valenciaxanthin (9e)-valenciaxanthin is a member of the class of compounds known as sesterterpenoids. Sesterterpenoids are terpenes composed of five consecutive isoprene units (9e)-valenciaxanthin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (9e)-valenciaxanthin can be found in citrus, which makes (9e)-valenciaxanthin a potential biomarker for the consumption of this food product. C27H40O3 412.6047 412.297745146 6-[(1E,3Z,5E,7Z,9Z,11Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 6-[(1E,3Z,5E,7Z,9Z,11Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 129566-99-0 C\C(CCCO)=C\C=C/C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7-,13-9+,17-16+,21-11-,22-12-,23-14- FTNZYJHYERPLRL-ICEZBKLFSA-N belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Sesterterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Aliphatic heteropolycyclic compounds Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Long-chain fatty alcohols Oxacyclic compounds Oxepanes Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl ether Ether Fatty acyl Fatty alcohol Hydrocarbon derivative Long chain fatty alcohol Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Primary alcohol Secondary alcohol Sesterterpenoid logp 6.43 ALOGPS logs -5.15 ALOGPS solubility 2.95e-03 g/l ALOGPS logp 4.79 ChemAxon pka_strongest_acidic 15.14 ChemAxon pka_strongest_basic -2 ChemAxon iupac 6-[(1E,3Z,5E,7Z,9Z,11Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol ChemAxon average_mass 412.6047 ChemAxon mono_mass 412.297745146 ChemAxon smiles C\C(CCCO)=C\C=C/C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C ChemAxon formula C27H40O3 ChemAxon inchi InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7-,13-9+,17-16+,21-11-,22-12-,23-14- ChemAxon inchikey FTNZYJHYERPLRL-ICEZBKLFSA-N ChemAxon polar_surface_area 52.99 ChemAxon refractivity 132.56 ChemAxon polarizability 50.2 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79680 Specdb::MsMs 79681 Specdb::MsMs 79682 Specdb::MsMs 140328 Specdb::MsMs 140329 Specdb::MsMs 140330 Specdb::MsMs 3605857 Specdb::MsMs 3605858 Specdb::MsMs 3605859 Specdb::MsMs 3605860 Specdb::MsMs 3605861 Specdb::MsMs 3605862 Sweet orange Type 1 specific Citrus sinensis 2711 0.3 0.3 0.3 mg/100 g