1.0 2016-09-30 23:01:58 UTC 2020-04-22 15:11:30 UTC BMDB0002890 BMDB02890 3-cis-Hydroxy-b,e-Caroten-3'-one cis-3-Hydroxy-b,e-caroten-3'-one C40H54O 550.8562 550.41746635 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-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,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol 143167-27-5 C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC=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/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-27,36-37,41H,28-29H2,1-10H3/b12-11-,18-13+,19-14+,25-23+,26-24+,30-16-,31-17+,32-20+,33-21+ HBHHQQIZEXNSHZ-KYFZIPCGSA-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. Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Xanthophylls Hydrocarbon derivatives Secondary alcohols Alcohol Aliphatic homomonocyclic compound Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Xanthophyll Aliphatic homomonocyclic compounds Solid logp 8.96 ALOGPS logs -5.84 ALOGPS logp 9.42 ChemAxon pka_strongest_acidic 18.91 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol ChemAxon average_mass 550.8562 ChemAxon mono_mass 550.41746635 ChemAxon smiles C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC=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 C40H54O ChemAxon inchi InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-27,36-37,41H,28-29H2,1-10H3/b12-11-,18-13+,19-14+,25-23+,26-24+,30-16-,31-17+,32-20+,33-21+ ChemAxon inchikey HBHHQQIZEXNSHZ-KYFZIPCGSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 194.66 ChemAxon polarizability 71.05 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 290680 Specdb::MsMs 290681 Specdb::MsMs 290682 Specdb::MsMs 330403 Specdb::MsMs 330404 Specdb::MsMs 330405 Specdb::MsMs 2701030 Specdb::MsMs 2701031 Specdb::MsMs 2701032 Specdb::MsMs 3007169 Specdb::MsMs 3007170 Specdb::MsMs 3007171 Specdb::CMs 11188 Specdb::CMs 38490 Specdb::CMs 281753 Specdb::CMs 332968 FDB112208 35013048 53477759