1.0 2010-04-08 22:12:11 UTC 2019-11-26 03:12:38 UTC FDB016027 19'-Hexanoyloxymytiloxanthin Isolated from the edible mussel (Mytilus edulis). 19'-Hexanoyloxymytiloxanthin is found in mollusks. 19'-Hexanoyloxymytiloxanthin C46H64O6 712.9968 712.47028978 (2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate (2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+ LIBOJHYHDLWKKI-ZOKYUFNTSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Alpha-branched alpha,beta-unsaturated ketones Beta-hydroxy ketones Carboxylic acid esters Cyclic alcohols and derivatives Cyclic ketones Enones Fatty acid esters Fatty alcohol esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Tertiary alcohols b'-hydroxy-alpha,beta-unsaturated ketones Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Alpha-branched alpha,beta-unsaturated-ketone B'-hydroxy-alpha,beta-unsaturated-ketone Beta-hydroxy ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Enone Fatty acid ester Fatty acyl Fatty alcohol ester Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid logp 7.34 ALOGPS logs -5.86 ALOGPS solubility 9.92e-04 g/l ALOGPS logp 8.92 ChemAxon pka_strongest_acidic 13.97 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate ChemAxon average_mass 712.9968 ChemAxon mono_mass 712.47028978 ChemAxon smiles CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C ChemAxon formula C46H64O6 ChemAxon inchi InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+ ChemAxon inchikey LIBOJHYHDLWKKI-ZOKYUFNTSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 221.81 ChemAxon polarizability 86.41 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 57859 Specdb::CMs 757519 Specdb::CMs 757520 Specdb::CMs 757521 Specdb::CMs 757522 Specdb::CMs 757523 Specdb::CMs 757524 Specdb::CMs 757525 Specdb::CMs 757526 Specdb::CMs 757527 Specdb::CMs 757528 Specdb::CMs 757529 Specdb::CMs 757530 Specdb::CMs 757531 Specdb::CMs 757532 Specdb::CMs 757533 Specdb::CMs 757534 Specdb::CMs 757535 Specdb::CMs 757536 Specdb::CMs 757537 Specdb::MsMs 93270 Specdb::MsMs 93271 Specdb::MsMs 93272 Specdb::MsMs 157011 Specdb::MsMs 157012 Specdb::MsMs 157013 Specdb::MsMs 2297833 Specdb::MsMs 2297834 Specdb::MsMs 2297835 Specdb::MsMs 2638246 Specdb::MsMs 2638247 Specdb::MsMs 2638248 HMDB37045 #<Reference:0x000055ce330994b0> Mollusks Unknown generic 6447