1.0 2010-04-08 22:12:03 UTC 2019-11-26 03:12:14 UTC FDB015803 Valenciachrome Constituent of Californian Valencia orange juice (Citrus species). Valenciachrome is found in sweet orange and citrus. 5,8-Epoxy-5,8-dihydro-3-hydroxy-12'-apo-b,y-carotenol, 9CI C27H40O3 412.6047 412.297745146 2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 88853-51-4 C\C(CCCO)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15- SMTGOURXPBLNQN-IOCJBXAWSA-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 Benzofurans Cyclic alcohols and derivatives Dialkyl ethers Dihydrofurans Hydrocarbon derivatives Long-chain fatty alcohols Oxacyclic compounds Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Benzofuran Cyclic alcohol Dialkyl ether Dihydrofuran Ether Fatty acyl Fatty alcohol Hydrocarbon derivative Long chain fatty alcohol Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Secondary alcohol Sesterterpenoid logp 6.23 ALOGPS logs -5.00 ALOGPS solubility 4.15e-03 g/l ALOGPS logp 4.52 ChemAxon pka_strongest_acidic 15.13 ChemAxon pka_strongest_basic -2 ChemAxon iupac 2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-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)C1OC2(C)CC(O)CC(C)(C)C2=C1 ChemAxon formula C27H40O3 ChemAxon inchi InChI=1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15- ChemAxon inchikey SMTGOURXPBLNQN-IOCJBXAWSA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 132.43 ChemAxon polarizability 49.72 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24059 Specdb::CMs 45075 Specdb::CMs 135950 Specdb::CMs 143684 Specdb::MsMs 51786 Specdb::MsMs 51787 Specdb::MsMs 51788 Specdb::MsMs 128226 Specdb::MsMs 128227 Specdb::MsMs 128228 Specdb::MsMs 2794307 Specdb::MsMs 2794308 Specdb::MsMs 2794309 Specdb::MsMs 2883926 Specdb::MsMs 2883927 Specdb::MsMs 2883928 HMDB36849 #<Reference:0x000055ce325fb210> Citrus Unknown generic Sweet orange Type 1 specific Citrus sinensis 2711