1.0 2010-04-08 22:12:04 UTC 2019-11-26 03:12:17 UTC FDB015826 Mytiloxanthin Isolated from the mussels Mytilus edulis. Mytiloxanthin is found in blue mussel and mollusks. (3R,3'S,5'R)-7,8-Didehydro-3,3',8'-trihydroxy-beta,kappa-caroten-6'-one 7,8-Didehydro-3,3',8'-trihydroxy-b,k-carotene-6'-one C40H54O4 598.8544 598.402210216 (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one 50906-61-1 C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24- WSLGBPCJDUQFND-FAIJJFIFSA-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 Cyclic alcohols and derivatives Cyclopentanols Enols Enones Hydrocarbon derivatives Ketones Organic oxides Vinylogous acids Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic alcohol Cyclopentanol Enol Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid Vinylogous acid logp 7.43 ALOGPS logs -5.71 ALOGPS solubility 1.18e-03 g/l ALOGPS melting_point Mp 147° logp 7.78 ChemAxon pka_strongest_acidic 8.88 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one ChemAxon average_mass 598.8544 ChemAxon mono_mass 598.402210216 ChemAxon smiles C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C ChemAxon formula C40H54O4 ChemAxon inchi InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24- ChemAxon inchikey WSLGBPCJDUQFND-FAIJJFIFSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 195.1 ChemAxon polarizability 74.86 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 66324 Specdb::MsMs 66325 Specdb::MsMs 66326 Specdb::MsMs 123855 Specdb::MsMs 123856 Specdb::MsMs 123857 Specdb::MsMs 2702568 Specdb::MsMs 2702569 Specdb::MsMs 2702570 Specdb::MsMs 3002230 Specdb::MsMs 3002231 Specdb::MsMs 3002232 Specdb::CMs 25024 Specdb::CMs 45093 Specdb::CMs 462579 Specdb::CMs 462580 Specdb::CMs 462581 Specdb::CMs 462582 Specdb::CMs 462583 Specdb::CMs 462584 Specdb::CMs 462585 Specdb::CMs 462586 Specdb::CMs 462587 Specdb::CMs 462588 Specdb::CMs 462589 Specdb::CMs 462590 Specdb::CMs 792071 HMDB36871 #<Reference:0x000055ce316076b0> Blue mussel Type 1 specific Mytilus edulis 6550 Mollusks Unknown generic 6447