1.0 2010-04-08 22:12:08 UTC 2019-11-26 03:12:28 UTC FDB015942 5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol Isolated from Citrus reticulata (mandarin). 5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol is found in citrus. 5',6'-Epoxy-5',6'-dihydro-b,b-caroten-3-ol C40H56O2 568.8714 568.428031036 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol 29291-23-4 C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+ LLQCIZOXARRMDO-YVLVXPTKSA-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 heteropolycyclic compounds Dialkyl ethers Epoxides Hydrocarbon derivatives Oxacyclic compounds Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Secondary alcohol Xanthophyll logp 9.38 ALOGPS logs -6.12 ALOGPS solubility 4.27e-04 g/l ALOGPS melting_point Mp 158-160° logp 9.26 ChemAxon pka_strongest_acidic 18.91 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol ChemAxon average_mass 568.8714 ChemAxon mono_mass 568.428031036 ChemAxon smiles C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C ChemAxon formula C40H56O2 ChemAxon inchi InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+ ChemAxon inchikey LLQCIZOXARRMDO-YVLVXPTKSA-N ChemAxon polar_surface_area 32.76 ChemAxon refractivity 192.01 ChemAxon polarizability 73.27 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20096 Specdb::CMs 45148 Specdb::CMs 282214 Specdb::CMs 365844 Specdb::MsMs 107415 Specdb::MsMs 107416 Specdb::MsMs 107417 Specdb::MsMs 174396 Specdb::MsMs 174397 Specdb::MsMs 174398 Specdb::MsMs 2841825 Specdb::MsMs 2841826 Specdb::MsMs 2841827 Specdb::MsMs 2864562 Specdb::MsMs 2864563 Specdb::MsMs 2864564 HMDB36971 #<Reference:0x000055ce304b33a0> Citrus Unknown generic