1.0 2010-04-08 22:12:06 UTC 2019-11-26 03:12:23 UTC FDB015883 Isomytiloxanthin Isolated from the edible mussel (Mytilus edulis). Isomytiloxanthin is found in blue mussel and mollusks. (3'R,5R,6R)-7,8-Didehydro-5',6',7',8'-tetrahydro-3',8'-dioxo-beta,beta-carotene-3,6'-diol 7,8-Didehydro-5',6',7',8'-tetrahydro-3,6'-dihydroxy-b,b-carotene-3,8-dione Isomytiloxanthin C40H54O4 598.8544 598.402210216 4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one 4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one 50906-60-0 CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+ BNDHJHDWBOVXQE-DUUAFRJNSA-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 Cyclic alcohols and derivatives Cyclic ketones Enones Hydrocarbon 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 Cyclic alcohol Cyclic ketone Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid logp 6.97 ALOGPS logs -5.69 ALOGPS solubility 1.23e-03 g/l ALOGPS logp 7.72 ChemAxon pka_strongest_acidic 13.97 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac 4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one ChemAxon average_mass 598.8544 ChemAxon mono_mass 598.402210216 ChemAxon smiles CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C ChemAxon formula C40H54O4 ChemAxon inchi InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+ ChemAxon inchikey BNDHJHDWBOVXQE-DUUAFRJNSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 192.46 ChemAxon polarizability 72.78 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88542 Specdb::MsMs 88543 Specdb::MsMs 88544 Specdb::MsMs 151287 Specdb::MsMs 151288 Specdb::MsMs 151289 Specdb::MsMs 2288391 Specdb::MsMs 2288392 Specdb::MsMs 2288393 Specdb::MsMs 2647344 Specdb::MsMs 2647345 Specdb::MsMs 2647346 Specdb::CMs 19129 Specdb::CMs 45126 Specdb::CMs 462591 Specdb::CMs 462592 Specdb::CMs 462593 Specdb::CMs 462594 Specdb::CMs 462595 Specdb::CMs 462596 Specdb::CMs 462597 Specdb::CMs 462598 Specdb::CMs 462599 Specdb::CMs 462600 Specdb::CMs 462601 Specdb::CMs 462602 Specdb::CMs 462603 Specdb::CMs 462604 Specdb::CMs 462605 Specdb::CMs 462606 Specdb::CMs 462607 Specdb::CMs 462608 Specdb::CMs 462609 Specdb::CMs 462610 Specdb::CMs 462611 Specdb::CMs 462612 Specdb::CMs 462613 HMDB36918 #<Reference:0x000055ce325c5b38> Blue mussel Type 1 specific Mytilus edulis 6550 Mollusks Unknown generic 6447