1.0 2010-04-08 22:10:08 UTC 2019-11-26 03:06:38 UTC FDB012366 N-Nitrosotomatidine Present in tomatoes. N-Nitrosotomatidine is found in garden tomato. N-nitroso-tomatidine N-Nitrosotomatidine C27H44N2O3 444.6499 444.335193284 5',7,9,13-tetramethyl-1'-nitroso-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-16-ol 5',7,9,13-tetramethyl-1'-nitroso-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-16-ol 4847-05-6 CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1N=O InChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3 SGPLNSURQYXVNX-UHFFFAOYSA-N belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Pterocarpans Organic compounds Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Benzofurans Coumarans Hydrocarbon derivatives Isoflavanols Oxacyclic compounds Polyols Tertiary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Chromane Coumaran Ether Hydrocarbon derivative Isoflavan Isoflavanol Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pterocarpan Tertiary alcohol a small molecule logp 4.83 ALOGPS logs -5.80 ALOGPS solubility 7.12e-04 g/l ALOGPS melting_point Mp 234-237° logp 5.25 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic 2.18 ChemAxon iupac 5',7,9,13-tetramethyl-1'-nitroso-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-16-ol ChemAxon average_mass 444.6499 ChemAxon mono_mass 444.335193284 ChemAxon smiles CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1N=O ChemAxon formula C27H44N2O3 ChemAxon inchi InChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3 ChemAxon inchikey SGPLNSURQYXVNX-UHFFFAOYSA-N ChemAxon polar_surface_area 62.13 ChemAxon refractivity 126.45 ChemAxon polarizability 53.08 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25830 Specdb::CMs 43709 Specdb::MsMs 10496 Specdb::MsMs 10497 Specdb::MsMs 10498 Specdb::MsMs 17168 Specdb::MsMs 17169 Specdb::MsMs 17170 HMDB34102 #<Reference:0x000055ce31f20710> Garden tomato Type 1 specific Solanum lycopersicum 4081