1.0 2010-04-08 22:12:03 UTC 2019-11-26 03:12:13 UTC FDB015793 Hydratopyrrhoxanthinol Constituent of the edible mussel Mytilus edulis. Hydratopyrrhoxanthinol is found in blue mussel and mollusks. C37H48O6 588.7734 588.345089268 (5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one (5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one 120416-68-4 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\C2(O)C(C)(C)CC(O)CC2(C)O)=C1 InChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+ NKLWCOIOKXMOKC-FSEXIHCTSA-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 heteromonocyclic compounds Butenolides Carbonyl compounds Cyclitols and derivatives Cyclohexanols Enoate esters Enol esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Sesquiterpenoids Tertiary alcohols 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Cyclofarsesane sesquiterpenoid Cyclohexanol Dihydrofuran Enoate ester Enol ester Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol logp 5.80 ALOGPS logs -5.54 ALOGPS solubility 1.69e-03 g/l ALOGPS logp 4.71 ChemAxon pka_strongest_acidic 12.9 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one ChemAxon average_mass 588.7734 ChemAxon mono_mass 588.345089268 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\C2(O)C(C)(C)CC(O)CC2(C)O)=C1 ChemAxon formula C37H48O6 ChemAxon inchi InChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+ ChemAxon inchikey NKLWCOIOKXMOKC-FSEXIHCTSA-N ChemAxon polar_surface_area 107.22 ChemAxon refractivity 180.91 ChemAxon polarizability 69.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11252 Specdb::CMs 45069 Specdb::CMs 282823 Specdb::CMs 414258 Specdb::CMs 414259 Specdb::CMs 414260 Specdb::CMs 414261 Specdb::CMs 414262 Specdb::CMs 414263 Specdb::CMs 414264 Specdb::CMs 414265 Specdb::CMs 414266 Specdb::CMs 414267 Specdb::CMs 414268 Specdb::CMs 414269 Specdb::CMs 414270 Specdb::CMs 414271 Specdb::CMs 414272 Specdb::CMs 414273 Specdb::CMs 414274 Specdb::CMs 414275 Specdb::CMs 414276 Specdb::CMs 414277 Specdb::CMs 414278 Specdb::CMs 414279 Specdb::MsMs 79785 Specdb::MsMs 79786 Specdb::MsMs 79787 Specdb::MsMs 140463 Specdb::MsMs 140464 Specdb::MsMs 140465 Specdb::MsMs 2274273 Specdb::MsMs 2274274 Specdb::MsMs 2274275 Specdb::MsMs 3091927 Specdb::MsMs 3091928 Specdb::MsMs 3091929 HMDB36842 #<Reference:0x000055ce31c8d660> Blue mussel Type 1 specific Mytilus edulis 6550 Mollusks Unknown generic 6447