1.0 2010-04-08 22:15:40 UTC 2019-11-26 03:20:20 UTC FDB021397 Rosmaricine Isolated from rosemary (Rosmarinus officinalis) using NH3 during extraction. Rosmaricine is found in herbs and spices and rosemary. C20H27NO4 345.4327 345.194008357 8-amino-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one 8-amino-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one 3650-11-1 CC(C)C1=C(O)C(O)=C2C(=C1)C(N)C1OC(=O)C22CCCC(C)(C)C12 InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3 NFXKGLBUURRKEA-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Diterpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aromatic heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids Amino acids and derivatives Aralkylamines Benzoxepines Carbonyl compounds Carboxylic acid esters Diterpenoids Gamma butyrolactones Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Phenanthrenes and derivatives Tetrahydrofurans Tetralins 1-hydroxy-4-unsubstituted benzenoid Amine Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Benzenoid Benzoxepine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diterpene lactone Diterpenoid Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthrene Primary aliphatic amine Primary amine Tetrahydrofuran Tetralin logp 2.51 ALOGPS logs -3.19 ALOGPS solubility 2.23e-01 g/l ALOGPS melting_point Mp 199-200° dec. logp 3.15 ChemAxon pka_strongest_acidic 9.32 ChemAxon pka_strongest_basic 8.35 ChemAxon iupac 8-amino-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one ChemAxon average_mass 345.4327 ChemAxon mono_mass 345.194008357 ChemAxon smiles CC(C)C1=C(O)C(O)=C2C(=C1)C(N)C1OC(=O)C22CCCC(C)(C)C12 ChemAxon formula C20H27NO4 ChemAxon inchi InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3 ChemAxon inchikey NFXKGLBUURRKEA-UHFFFAOYSA-N ChemAxon polar_surface_area 92.78 ChemAxon refractivity 94.37 ChemAxon polarizability 37.02 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12568 Specdb::CMs 47323 Specdb::CMs 167399 Specdb::MsMs 293677 Specdb::MsMs 293678 Specdb::MsMs 293679 Specdb::MsMs 334192 Specdb::MsMs 334193 Specdb::MsMs 334194 Specdb::MsMs 2712044 Specdb::MsMs 2712045 Specdb::MsMs 2712046 Specdb::MsMs 2996771 Specdb::MsMs 2996772 Specdb::MsMs 2996773 HMDB41446 #<Reference:0x000055ce322b4520> Herbs and Spices Unknown generic Rosemary Type 1 specific Rosmarinus officinalis 39367