1.0 2010-04-08 22:10:51 UTC 2019-11-26 03:08:53 UTC FDB013697 Deacetylnomilinic acid Constituent of the extract of grapefruit seeds. Deacetylnomilinic acid is found in citrus. Deacetylnomilinic acid C26H34O9 490.5428 490.220282686 3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid 3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid 35930-21-3 CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30) OZOFRBKHLATMMU-UHFFFAOYSA-N belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Steroid lactones Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aromatic heteropolycyclic compounds 1,4-dioxepanes 11-oxosteroids 17-hydroxysteroids Beta hydroxy acids and derivatives Carbocyclic fatty acids Carboxylic acid esters Carboxylic acids Delta valerolactones Dialkyl ethers Dicarboxylic acids and derivatives Epoxides Furans Heteroaromatic compounds Hydrocarbon derivatives Hydroxy fatty acids Ketones Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Oxanes Pyrans Secondary alcohols Steroid acids Tertiary alcohols 1,4-dioxepane 11-oxosteroid 15-hydroxysteroid 17-hydroxysteroid 2-oxosteroid Alcohol Aromatic heteropolycyclic compound Beta-hydroxy acid Carbocyclic fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dialkyl ether Dicarboxylic acid or derivatives Dioxepane Ether Fatty acyl Furan Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Hydroxysteroid Ketone Lactone Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Oxosteroid Pyran Secondary alcohol Steroid acid Steroid lactone Tertiary alcohol logp 2.17 ALOGPS logs -3.58 ALOGPS solubility 1.28e-01 g/l ALOGPS logp 1.91 ChemAxon pka_strongest_acidic 4.14 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid ChemAxon average_mass 490.5428 ChemAxon mono_mass 490.220282686 ChemAxon smiles CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O ChemAxon formula C26H34O9 ChemAxon inchi InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30) ChemAxon inchikey OZOFRBKHLATMMU-UHFFFAOYSA-N ChemAxon polar_surface_area 146.8 ChemAxon refractivity 119.95 ChemAxon polarizability 49.8 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16934 Specdb::CMs 44174 Specdb::CMs 171532 Specdb::MsMs 72297 Specdb::MsMs 72298 Specdb::MsMs 72299 Specdb::MsMs 131163 Specdb::MsMs 131164 Specdb::MsMs 131165 Specdb::MsMs 2292924 Specdb::MsMs 2292925 Specdb::MsMs 2292926 Specdb::MsMs 2645331 Specdb::MsMs 2645332 Specdb::MsMs 2645333 HMDB35073 #<Reference:0x000055ce30604150> Citrus Unknown generic