1.0 2010-04-08 22:15:10 UTC 2019-11-26 03:19:16 UTC FDB020662 Annoreticuin-9-one Constituent of Annona reticulata (custard apple). Annoreticuin-9-one is found in fruits. 3-Hydroxy-4-oxo-1(4H)-pyridinealanine alpha-amino-3-Hydroxy-4-oxo-1(4H)-pyridinepropanoic acid alpha-amino-3-Hydroxy-4-oxo-1(4H)-pyridinepropionic acid Annoreticuin-9-one L-Minosine C35H62O7 594.8626 594.449554338 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-5-methyl-2,5-dihydrofuran-2-one 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-5-methyl-5H-furan-2-one 191936-12-6 CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3 QCICHLFBIUXRKT-UHFFFAOYSA-N belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Annonaceous acetogenins Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Aliphatic heteromonocyclic compounds Butenolides Dialkyl ethers Enoate esters Hydrocarbon derivatives Ketones Lactones Long-chain fatty alcohols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxolanes Secondary alcohols 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Annonaceae acetogenin skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dihydrofuran Enoate ester Ether Hydrocarbon derivative Ketone Lactone Long chain fatty alcohol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxolane Secondary alcohol logp 7.91 ChemAxon pka_strongest_acidic 13.31 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-[(13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 594.8626 ChemAxon mono_mass 594.449554338 ChemAxon smiles CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC(O)CC1=CC(C)OC1=O ChemAxon formula C35H62O7 ChemAxon inchi InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3 ChemAxon inchikey QCICHLFBIUXRKT-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 168.32 ChemAxon polarizability 72.55 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB31398 #<Reference:0x000055ce31dfbf88> Fruits Unknown generic