1.0 2010-04-08 22:15:02 UTC 2019-11-26 03:18:57 UTC FDB020459 Veranisatin B Constituent of Illicium verum (Chinese star anise). Veranisatin B is found in fruits. Veranisatin B C16H20O9 356.3246 356.110732238 methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate 153445-93-3 COC(=O)C1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2 InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3 BPDHZCGFGOWILW-UHFFFAOYSA-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 Beta propiolactones Carbonyl compounds Cyclic alcohols and derivatives Delta valerolactones Hydrocarbon derivatives Methyl esters Organic oxides Oxacyclic compounds Oxanes Oxetanes Polyols Secondary alcohols Sesquiterpenoids Tertiary alcohols Tricarboxylic acids and derivatives Alcohol Aliphatic heteropolycyclic compound Beta_propiolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta valerolactone Delta_valerolactone Hydrocarbon derivative Lactone Methyl ester Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxetane Polyol Prezizaane sesquiterpenoid Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol Tricarboxylic acid or derivatives logp -0.54 ALOGPS logs -1.25 ALOGPS solubility 2.03e+01 g/l ALOGPS melting_point Mp 212-213° logp -1.4 ChemAxon pka_strongest_acidic 10.71 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate ChemAxon average_mass 356.3246 ChemAxon mono_mass 356.110732238 ChemAxon smiles COC(=O)C1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2 ChemAxon formula C16H20O9 ChemAxon inchi InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3 ChemAxon inchikey BPDHZCGFGOWILW-UHFFFAOYSA-N ChemAxon polar_surface_area 139.59 ChemAxon refractivity 76.81 ChemAxon polarizability 32.36 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12003 Specdb::CMs 46889 Specdb::CMs 151827 Specdb::NmrOneD 42702 Specdb::NmrOneD 42703 Specdb::NmrOneD 42704 Specdb::NmrOneD 42705 Specdb::NmrOneD 42706 Specdb::NmrOneD 42707 Specdb::NmrOneD 42708 Specdb::NmrOneD 42709 Specdb::NmrOneD 42710 Specdb::NmrOneD 42711 Specdb::NmrOneD 42712 Specdb::NmrOneD 42713 Specdb::NmrOneD 42714 Specdb::NmrOneD 42715 Specdb::NmrOneD 42716 Specdb::NmrOneD 42717 Specdb::NmrOneD 42718 Specdb::NmrOneD 42719 Specdb::NmrOneD 42720 Specdb::NmrOneD 42721 Specdb::MsMs 7430 Specdb::MsMs 7431 Specdb::MsMs 7432 Specdb::MsMs 14102 Specdb::MsMs 14103 Specdb::MsMs 14104 Specdb::MsMs 2316809 Specdb::MsMs 2316810 Specdb::MsMs 2316811 Specdb::MsMs 2622143 Specdb::MsMs 2622144 Specdb::MsMs 2622145 HMDB40664 #<Reference:0x000055ce30ec50f0> Fruits Unknown generic