1.0 2010-04-08 22:06:25 UTC 2019-11-26 03:00:16 UTC FDB004852 19-Monoacetyl cincassiol A 19-monoacetyl cincassiol a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 19-monoacetyl cincassiol a can be found in chinese cinnamon, which makes 19-monoacetyl cincassiol a a potential biomarker for the consumption of this food product. C21H30O8 410.4581 410.194067936 2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate 2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate CC(COC(C)=O)C1=C[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)OC22[C@H](O)[C@@H](C)CCC12O InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1 ZXLMNZQAJGKQBN-HGNCCJQZSA-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 Secondary alcohols 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 Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol logp 0.44 ALOGPS logs -2.04 ALOGPS solubility 3.75e+00 g/l ALOGPS logp -0.72 ChemAxon pka_strongest_acidic 11.97 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate ChemAxon average_mass 410.4581 ChemAxon mono_mass 410.194067936 ChemAxon smiles CC(COC(C)=O)C1=C[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)OC22[C@H](O)[C@@H](C)CCC12O ChemAxon formula C21H30O8 ChemAxon inchi InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1 ChemAxon inchikey ZXLMNZQAJGKQBN-HGNCCJQZSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 99.92 ChemAxon polarizability 41.83 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 52389 Specdb::MsMs 52390 Specdb::MsMs 52391 Specdb::MsMs 153417 Specdb::MsMs 153418 Specdb::MsMs 153419 Specdb::MsMs 3601061 Specdb::MsMs 3601062 Specdb::MsMs 3601063 Specdb::MsMs 3601064 Specdb::MsMs 3601065 Specdb::MsMs 3601066 Chinese cinnamon Type 1 specific Cinnamomum aromaticum 119260