1.0 2010-04-08 22:12:04 UTC 2019-11-26 03:12:16 UTC FDB015818 Anhydrocinnzeylanine Isolated from Cinnamomum cassia (Chinese cinnamon). Anhydrocinnzeylanine is found in chinese cinnamon and herbs and spices. Anhydrocinnzeylanine C22H32O7 408.4853 408.214803378 (1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-12-yl acetate (1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-4-isopropyl-3,7,11-trimethyl-14-oxo-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-12-yl acetate 68799-62-2 CC(C)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](OC(C)=O)[C@@H](C)CC[C@]12O InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1 UEXGXCDLLOHGAS-HKSIISMGSA-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 heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Delta valerolactones Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Sesquiterpenoids Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta valerolactone Delta_valerolactone Dicarboxylic acid or derivatives Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Sesquiterpenoid Terpene lactone Tertiary alcohol logp 1.21 ALOGPS logs -2.40 ALOGPS solubility 1.63e+00 g/l ALOGPS melting_point Mp 195-199° logp 0.88 ChemAxon pka_strongest_acidic 11.9 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.0^{1,8}.0^{2,6}]pentadec-3-en-12-yl acetate ChemAxon average_mass 408.4853 ChemAxon mono_mass 408.214803378 ChemAxon smiles CC(C)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](OC(C)=O)[C@@H](C)CC[C@]12O ChemAxon formula C22H32O7 ChemAxon inchi InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1 ChemAxon inchikey UEXGXCDLLOHGAS-HKSIISMGSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 102.35 ChemAxon polarizability 42.42 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82812 Specdb::MsMs 82813 Specdb::MsMs 82814 Specdb::MsMs 144276 Specdb::MsMs 144277 Specdb::MsMs 144278 HMDB36864 #<Reference:0x000055ce31795298> Chinese cinnamon Type 1 specific Cinnamomum aromaticum 119260 Herbs and Spices Unknown generic