1.0 2010-04-08 22:12:06 UTC 2019-11-26 03:12:22 UTC FDB015875 Anhydroamarouciaxanthin B Constituent of Mytilus edulis (blue mussel). Anhydroamarouciaxanthin B is found in blue mussel and mollusks. (3R)-6',7,7',8-Tetradehydro-6',8'-dihydro-3-hydroxy-3',8'-dioxo-beta,epsilon-carotene 6',7,7',8-Tetrahydro-6',8'-dihydro-3-hydroxy-b,e-carotene-3',8'-dione C40H50O3 578.8232 578.375995466 (4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,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-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one (4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,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-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one 119286-10-1 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=C1/C(C)=CC(=O)CC1(C)C InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+ VLTTXUMXZICUTM-PTOXRNNBSA-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 Cyclohexenones Enones Hydrocarbon derivatives Organic oxides Secondary alcohols Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Alpha-branched alpha,beta-unsaturated-ketone Carbonyl group Cyclic ketone Cyclohexenone Enone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid logp 7.76 ALOGPS logs -5.76 ALOGPS solubility 1.01e-03 g/l ALOGPS logp 8.56 ChemAxon pka_strongest_acidic 18.72 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,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-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one ChemAxon average_mass 578.8232 ChemAxon mono_mass 578.375995466 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=C1/C(C)=CC(=O)CC1(C)C ChemAxon formula C40H50O3 ChemAxon inchi InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+ ChemAxon inchikey VLTTXUMXZICUTM-PTOXRNNBSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 192.81 ChemAxon polarizability 71.07 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24396 Specdb::CMs 45120 Specdb::CMs 282512 Specdb::CMs 390099 Specdb::CMs 390100 Specdb::CMs 390101 Specdb::MsMs 55848 Specdb::MsMs 55849 Specdb::MsMs 55850 Specdb::MsMs 111105 Specdb::MsMs 111106 Specdb::MsMs 111107 Specdb::MsMs 2684934 Specdb::MsMs 2684935 Specdb::MsMs 2684936 Specdb::MsMs 3024648 Specdb::MsMs 3024649 Specdb::MsMs 3024650 HMDB36911 #<Reference:0x00007f093c0b8910> Blue mussel Type 1 specific Mytilus edulis 6550 Mollusks Unknown generic 6447