1.0 2010-04-08 22:11:15 UTC 2019-11-26 03:09:59 UTC FDB014414 Pyrrhoxanthinol Constituent of Mytilus edulis (blue mussel). Pyrrhoxanthinol is found in mollusks. C37H46O5 570.7581 570.334524582 (5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one (5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]furan-2-one 54369-11-8 C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1 InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19- JPHOIGCQEIPBBI-IEMCOIITSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Butenolides Carbonyl compounds Cyclic alcohols and derivatives Dialkyl ethers Enoate esters Enol esters Epoxides Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Sesquiterpenoids 2-furanone Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclofarsesane sesquiterpenoid Dialkyl ether Dihydrofuran Enoate ester Enol ester Ether Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Secondary alcohol Sesquiterpenoid Terpene lactone logp 6.88 ALOGPS logs -5.75 ALOGPS solubility 1.01e-03 g/l ALOGPS logp 5.87 ChemAxon pka_strongest_acidic 15.14 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one ChemAxon average_mass 570.7581 ChemAxon mono_mass 570.334524582 ChemAxon smiles C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1 ChemAxon formula C37H46O5 ChemAxon inchi InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19- ChemAxon inchikey JPHOIGCQEIPBBI-IEMCOIITSA-N ChemAxon polar_surface_area 79.29 ChemAxon refractivity 177.4 ChemAxon polarizability 68.72 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19036 Specdb::CMs 44509 Specdb::CMs 282363 Specdb::CMs 369229 Specdb::CMs 369230 Specdb::CMs 369231 Specdb::CMs 369232 Specdb::CMs 369233 Specdb::MsMs 74823 Specdb::MsMs 74824 Specdb::MsMs 74825 Specdb::MsMs 134316 Specdb::MsMs 134317 Specdb::MsMs 134318 Specdb::MsMs 2675257 Specdb::MsMs 2675258 Specdb::MsMs 2675259 Specdb::MsMs 3033491 Specdb::MsMs 3033492 Specdb::MsMs 3033493 HMDB35696 #<Reference:0x000055ce33233460> Mollusks Unknown generic 6447